Gaussian 09 GINC-KIMIK2077 CBGUSER 000156286 EM64L-G09RevD.01 31-Aug-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 300.2228999999998 0 1 AuxInfo=1/0/N:22,23,13,24,20,11,16,7,10,6,15,21,19,14,12,9,8,5,17,18,4,3,2,1/E:(1,2)/CRV:5.3,7.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,22.1/rA:50OOO1CCCCC3C3CCC3CC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s7;s8s11;s4;s9s10;s1s9;s8;s2s12;s1s3s14;s17;s16s19;s19;s21;s21;s2;s5;s6;s6;s7;s7;s10;s10;s11;s11;s13;s13;s13;s15;s15;s16;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10956.inp" -scrdir="/scratch/" chk=000156286.chk nprocshared=4 mem=3GB #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 000156286 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 16 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 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 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 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 (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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 13 14 15 15 16 16 17 19 19 20 21 21 21 22 22 22 23 23 23 24 24 24 15 18 17 24 18 5 6 8 13 7 9 25 10 26 27 11 28 29 12 16 14 15 14 30 31 12 32 33 17 34 35 36 18 37 38 20 39 19 20 21 40 22 23 41 42 43 44 45 46 47 48 49 50 1.4355 1.3673 1.3671 1.424 1.2185 1.5752 1.5656 1.5367 1.5535 1.5298 1.4986 1.1025 1.5431 1.0992 1.0959 1.5284 1.0969 1.0959 1.4139 1.4077 1.3304 1.4732 1.481 1.0959 1.0965 1.5111 1.0972 1.0967 1.4067 1.0972 1.0941 1.0959 1.4614 1.0937 1.0935 1.3962 1.0857 1.3919 1.3887 1.4928 1.0866 1.5399 1.5399 1.0958 1.0953 1.0955 1.0957 1.0957 1.0955 1.0953 1.0955 1.0934 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 17 5 5 5 6 6 8 4 4 4 7 7 9 4 4 4 10 10 26 5 5 5 11 11 28 4 4 12 5 5 14 6 6 6 14 14 30 7 7 7 12 12 32 8 8 11 4 4 4 34 34 35 9 9 10 1 1 1 9 9 37 8 8 20 2 2 12 1 1 3 17 17 20 16 16 19 19 19 19 22 22 23 21 21 21 42 42 43 21 21 21 45 45 46 2 2 2 48 48 49 1 2 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 18 24 6 8 13 8 13 13 7 9 25 9 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 16 16 14 15 15 14 30 31 30 31 31 12 32 33 32 33 33 11 17 17 34 35 36 35 36 36 10 18 18 9 37 38 37 38 38 20 39 39 12 19 19 3 14 14 20 21 21 19 40 40 22 23 41 23 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 109.6586 116.8574 106.9956 108.6925 112.8744 113.7963 108.6121 106.0017 110.4324 111.8617 107.9966 114.7876 106.4289 104.8154 113.6255 108.9413 111.6791 108.8446 107.3733 106.0732 109.9621 111.3192 111.0233 108.3359 110.2759 105.822 120.4323 121.2076 118.2532 122.4491 126.2752 111.176 111.8798 109.0594 109.4279 110.434 108.9527 106.9593 115.5002 107.3423 108.318 107.5761 110.1542 107.6535 122.9116 119.7085 117.3417 110.7497 112.6828 112.2796 107.2352 106.3573 107.1867 126.0509 107.0582 126.8739 103.5944 108.9811 108.6824 112.4743 112.6175 110.1843 121.3076 121.1178 117.5683 120.1228 118.9259 120.951 125.768 108.5056 125.726 119.6857 121.0318 119.2823 120.0743 118.5234 121.4014 112.4197 112.4361 110.5436 109.876 105.299 105.8243 112.0495 110.5158 110.7922 107.6143 107.8599 107.8444 110.8076 110.5061 112.0366 107.8333 107.8538 107.639 112.5022 109.4437 108.3178 109.5191 108.5991 108.3642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 15 15 24 24 17 17 17 6 6 6 8 8 8 13 13 13 5 5 5 8 8 8 13 13 13 5 5 6 6 13 13 5 5 5 6 6 6 8 8 8 4 4 4 9 9 9 25 25 25 4 4 7 7 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 4 4 16 16 4 4 12 12 5 5 15 15 5 5 5 14 14 14 6 6 30 30 31 31 7 7 32 32 33 33 8 8 11 11 9 9 10 10 8 8 39 39 2 2 12 12 17 17 21 21 17 17 17 20 20 20 19 19 19 23 23 23 41 41 41 19 19 19 22 22 22 41 41 41 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 15 15 15 18 18 17 17 24 24 24 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 14 14 14 14 15 15 15 15 15 15 14 14 14 14 14 14 12 12 12 12 12 12 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 9 37 38 3 14 12 19 48 49 50 7 9 25 7 9 25 7 9 25 10 26 27 10 26 27 10 26 27 12 16 12 16 12 16 34 35 36 34 35 36 34 35 36 11 28 29 11 28 29 11 28 29 14 15 14 15 14 15 14 30 31 14 30 31 14 30 31 12 32 33 12 32 33 12 32 33 11 17 11 17 20 39 20 39 10 18 10 18 1 37 38 1 37 38 9 18 9 18 9 18 8 17 8 17 8 17 2 19 2 19 1 3 1 3 19 40 19 40 20 21 20 21 16 40 16 40 22 23 41 22 23 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 0.2649 -119.6741 120.2278 -179.9892 0.2394 89.9975 -89.7938 20.2689 -101.7209 140.3218 -179.2089 -50.0448 64.7918 57.5051 -173.3308 -58.4942 -59.7914 69.3727 -175.7907 58.585 -62.9385 -179.7733 178.6542 57.1306 -59.7041 -63.5441 174.9324 58.0976 -28.0973 155.7255 -147.2044 36.6184 93.4987 -82.6786 -171.6152 -51.499 69.6548 -53.1362 66.9799 -171.8662 69.5129 -170.371 -49.2171 -63.1232 176.8082 59.1923 169.3066 49.2379 -68.3779 53.8508 -66.2178 176.1664 23.8902 -160.0681 150.7322 -33.2261 -92.8837 83.158 -37.4981 -159.9637 83.3506 84.0794 -38.3862 -155.0719 -161.5076 76.0268 -40.659 37.4033 -82.5601 161.4607 159.2648 39.3015 -76.6777 -85.3538 154.6829 38.7037 4.3555 -177.9548 -179.3561 -1.6665 177.741 -1.3247 1.4828 -177.5829 -1.1159 177.4632 -177.6943 0.8847 -177.1535 -59.6262 65.6039 -0.7352 116.7922 -117.9778 7.5845 -170.7172 129.2626 -49.0391 -113.5395 68.1587 -8.5266 173.7324 111.3089 -66.432 -131.6187 50.6403 -178.852 0.935 -1.0355 178.7516 -0.7047 179.5238 177.8591 -1.9124 -0.5277 179.8127 178.57 -1.0896 179.836 -0.3287 0.0465 179.8818 -0.2565 179.393 179.9053 -0.4452 -117.5196 117.8515 -0.1694 62.3163 -62.3126 179.6665 -65.2032 174.7864 55.31 60.8237 -59.1867 -178.6631 174.3712 54.3607 -65.1156 -55.3745 -174.8406 65.1328 178.6079 59.1418 -60.8848 65.3988 -54.0673 -174.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 97602 LenC2= 16664 LenP2D= 52347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 2.63D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00238 0.00243 0.00290 0.00410 0.00506 0.00677 0.00816 0.01018 0.01160 0.01268 0.01310 0.01394 0.01504 0.01602 0.01668 0.02060 0.02094 0.02138 0.02190 0.02238 0.02392 0.02560 0.02732 0.03317 0.03546 0.03854 0.03989 0.04355 0.04637 0.04728 0.04847 0.05001 0.05261 0.05272 0.05381 0.05421 0.05476 0.05498 0.05575 0.05597 0.05738 0.05827 0.05854 0.06022 0.06199 0.06942 0.07331 0.07748 0.07970 0.08324 0.08846 0.09256 0.09561 0.10169 0.10638 0.11060 0.11290 0.11599 0.11719 0.13546 0.15018 0.15158 0.15875 0.15999 0.15999 0.16000 0.16000 0.16001 0.16009 0.16016 0.16027 0.16034 0.16119 0.16188 0.16676 0.16701 0.17363 0.18234 0.19328 0.19891 0.20435 0.22531 0.23212 0.23965 0.24146 0.24743 0.24799 0.24992 0.25158 0.25450 0.26374 0.27398 0.27779 0.27972 0.28199 0.28491 0.28606 0.29394 0.30275 0.30789 0.31048 0.31812 0.32249 0.33405 0.33488 0.33661 0.33797 0.33993 0.34029 0.34048 0.34058 0.34100 0.34144 0.34149 0.34152 0.34161 0.34170 0.34175 0.34184 0.34208 0.34218 0.34228 0.34302 0.34309 0.34408 0.34421 0.34452 0.34576 0.34918 0.35219 0.35368 0.37374 0.38910 0.39757 0.41614 0.42506 0.44248 0.46288 0.47197 0.48149 0.50266 0.54583 0.94098 RFO step: Lambda=-2.99861663D-07. 1 2 3 0.00128199 0.00000141 0.00000000 0.00000124 0.00000023 0.00000023 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 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 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 2.80087 2.72925 2.70126 2.78385 2.34984 2.97040 2.95905 2.91844 2.95054 2.91672 2.84788 2.10887 2.93819 2.09392 2.08729 2.91643 2.09265 2.08918 2.69404 2.68090 2.57782 2.85983 2.84166 2.09111 2.09430 2.88874 2.09902 2.08762 2.69159 2.08855 2.08713 2.08491 2.80267 2.09125 2.09051 2.65835 2.06894 2.67920 2.67752 2.89206 2.07194 2.93451 2.93313 2.08915 2.09012 2.09011 2.08718 2.08951 2.08995 2.09025 2.09365 2.09388 2.08094 1.88877 1.99392 1.87106 1.89469 1.95136 1.96835 1.90680 1.87286 1.94589 1.92196 1.85410 2.02376 1.85092 1.85563 1.97140 1.89276 1.92857 1.91222 1.89149 1.86443 1.90168 1.93423 1.92316 1.90564 1.93675 1.86236 2.11216 2.10248 2.06527 2.15887 2.21615 1.90738 1.93334 1.92360 1.93258 1.92317 1.90811 1.84096 1.98986 1.89124 1.94012 1.89572 1.90118 1.83915 2.14971 2.07428 2.05919 1.91259 1.95532 1.94581 1.88969 1.86731 1.89019 2.17259 1.91948 2.19111 1.83667 1.88484 1.88415 1.97941 1.97472 1.89891 2.12338 2.08940 2.07032 2.05163 2.08098 2.14857 2.12536 1.87248 2.28534 2.03732 2.12926 2.11625 2.11704 2.08313 2.08297 1.93635 1.95100 1.87620 1.93265 1.87125 1.89320 1.94214 1.92694 1.93734 1.88171 1.88396 1.88978 1.94610 1.92818 1.94066 1.88871 1.87775 1.88000 1.93974 1.94327 1.84810 1.90097 1.91592 1.91536 -0.00293 -2.12225 2.11055 3.14125 0.00258 1.66229 -1.54532 1.06275 -1.05988 -3.14078 3.10319 -0.90799 1.09443 0.97205 -3.03913 -1.03671 -1.09063 1.18137 -3.09939 1.10160 -1.02141 -3.05948 -3.09713 1.06304 -0.97503 -1.01605 -3.13907 1.10605 -0.43264 2.79729 -2.50336 0.72658 1.67917 -1.37408 -3.01445 -0.91666 1.20488 -0.94624 1.15155 -3.01010 1.19307 -2.99233 -0.87080 -1.14140 3.04462 0.98734 2.92399 0.82682 -1.23045 0.86932 -1.22784 2.99807 0.42810 -2.76054 2.65778 -0.53085 -1.57335 1.52120 -0.71733 -2.85028 1.40268 1.39468 -0.73827 -2.76850 -2.86023 1.29001 -0.74022 0.72163 -1.39140 2.87868 2.83635 0.72332 -1.28978 -1.39886 2.77129 0.75819 0.06970 -3.06768 3.12479 -0.01260 3.04882 -0.07804 -0.00676 -3.13363 -0.04400 3.10108 3.13741 -0.00070 -3.09789 -1.04144 1.13218 0.00224 2.05869 -2.05087 0.17868 -2.96695 2.31188 -0.83374 -1.95567 1.18189 -0.21330 2.92411 1.89723 -1.24853 -2.39127 0.74615 3.10720 0.03438 -0.03040 -3.10322 -0.00118 -3.13948 -3.13924 0.00565 0.00601 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0.00006 -0.00032 0.00019 0.00010 0.00001 0.00023 -0.00024 -0.00010 0.00009 0.00001 0.00005 0.00004 -0.00008 0.00003 -0.00034 -0.00017 0.00000 0.00019 0.00031 0.00011 -0.00002 -0.00002 -0.00009 0.00001 0.00001 0.00004 0.00007 -0.00015 0.00004 -0.00004 0.00005 0.00002 0.00019 -0.00051 0.00000 0.00012 0.00019 0.00007 0.00001 0.00006 -0.00028 0.00001 -0.00004 -0.00061 0.00342 0.00329 0.00327 -0.00001 0.00001 0.00006 0.00014 0.00016 0.00021 0.00009 0.00011 0.00016 0.00031 0.00046 0.00045 0.00010 0.00026 0.00025 0.00007 0.00023 0.00022 0.00011 -0.00049 0.00031 -0.00029 0.00032 -0.00028 0.00112 0.00114 0.00121 0.00116 0.00118 0.00125 0.00112 0.00114 0.00121 0.00038 0.00034 0.00047 0.00035 0.00031 0.00044 0.00027 0.00024 0.00037 -0.00018 -0.00003 -0.00002 0.00013 -0.00006 0.00009 -0.00038 -0.00046 -0.00049 -0.00051 -0.00060 -0.00063 -0.00044 -0.00052 -0.00055 -0.00109 -0.00140 -0.00125 -0.00116 -0.00147 -0.00132 -0.00111 -0.00142 -0.00127 -0.00078 -0.00063 -0.00019 -0.00004 0.00011 0.00036 -0.00047 -0.00022 0.00010 0.00026 -0.00002 0.00013 -0.00026 -0.00066 0.00005 -0.00013 -0.00052 0.00019 0.00016 -0.00002 0.00036 0.00017 0.00022 0.00003 0.00127 0.00112 0.00167 0.00152 0.00130 0.00115 -0.00008 0.00051 0.00006 0.00065 -0.00009 0.00023 0.00007 0.00039 0.00054 0.00044 0.00029 0.00019 0.00017 0.00016 -0.00045 -0.00045 -0.00008 0.00002 -0.00007 0.00003 -0.00195 -0.00173 -0.00181 -0.00196 -0.00174 -0.00181 0.00011 0.00016 0.00018 -0.00030 -0.00025 -0.00023 0.00019 0.00024 0.00026 -0.00022 -0.00034 -0.00035 -0.00002 -0.00014 -0.00014 -0.00044 -0.00056 -0.00056 2.80160 2.72873 2.70152 2.78399 2.35006 2.97057 2.95907 2.91837 2.95061 2.91682 2.84782 2.10885 2.93807 2.09393 2.08730 2.91635 2.09263 2.08916 2.69406 2.68090 2.57783 2.85992 2.84177 2.09112 2.09430 2.88882 2.09900 2.08765 2.69162 2.08855 2.08709 2.08487 2.80258 2.09120 2.09046 2.65827 2.06896 2.67923 2.67758 2.89222 2.07198 2.93438 2.93314 2.08916 2.09014 2.09010 2.08716 2.08949 2.08996 2.09027 2.09363 2.09390 2.08087 1.88868 1.99348 1.87097 1.89459 1.95159 1.96832 1.90682 1.87284 1.94608 1.92190 1.85397 2.02369 1.85084 1.85576 1.97134 1.89272 1.92857 1.91215 1.89163 1.86446 1.90178 1.93410 1.92309 1.90568 1.93681 1.86235 2.11209 2.10254 2.06533 2.15897 2.21610 1.90735 1.93329 1.92378 1.93261 1.92316 1.90803 1.84088 1.98997 1.89146 1.94016 1.89578 1.90098 1.83890 2.14991 2.07417 2.05910 1.91252 1.95527 1.94578 1.88976 1.86729 1.89029 2.17251 1.91952 2.19115 1.83653 1.88447 1.88389 1.97968 1.97490 1.89916 2.12337 2.08934 2.07038 2.05130 2.08117 2.14866 2.12537 1.87270 2.28510 2.03722 2.12935 2.11625 2.11708 2.08316 2.08288 1.93638 1.95066 1.87602 1.93265 1.87144 1.89351 1.94225 1.92692 1.93732 1.88162 1.88397 1.88979 1.94615 1.92825 1.94051 1.88875 1.87771 1.88005 1.93976 1.94346 1.84759 1.90096 1.91604 1.91554 -0.00286 -2.12223 2.11061 3.14097 0.00259 1.66224 -1.54593 1.06617 -1.05659 -3.13751 3.10318 -0.90798 1.09449 0.97220 -3.03896 -1.03649 -1.09055 1.18148 -3.09924 1.10191 -1.02095 -3.05902 -3.09703 1.06329 -0.97478 -1.01598 -3.13884 1.10627 -0.43254 2.79680 -2.50305 0.72628 1.67948 -1.37436 -3.01332 -0.91552 1.20608 -0.94507 1.15273 -3.00885 1.19419 -2.99119 -0.86959 -1.14102 3.04496 0.98782 2.92434 0.82714 -1.23001 0.86960 -1.22760 2.99843 0.42792 -2.76056 2.65777 -0.53072 -1.57341 1.52129 -0.71770 -2.85074 1.40219 1.39416 -0.73887 -2.76913 -2.86066 1.28949 -0.74077 0.72054 -1.39280 2.87743 2.83519 0.72185 -1.29110 -1.39997 2.76987 0.75692 0.06892 -3.06831 3.12460 -0.01264 3.04893 -0.07769 -0.00723 -3.13385 -0.04390 3.10135 3.13738 -0.00056 -3.09815 -1.04209 1.13224 0.00211 2.05817 -2.05068 0.17884 -2.96697 2.31224 -0.83357 -1.95546 1.18192 -0.21203 2.92524 1.89890 -1.24701 -2.38997 0.74730 3.10712 0.03489 -0.03034 -3.10257 -0.00127 -3.13924 -3.13917 0.00604 0.00655 -3.12373 3.13332 0.00305 -3.10615 0.00696 -0.03505 3.07807 0.01397 -3.13894 -3.09937 0.03090 -2.04000 2.07681 0.00100 1.07184 -1.09454 3.11283 -1.10114 3.09330 0.99752 1.07546 -1.01329 -3.10907 3.13824 1.04950 -1.04629 -0.99814 -3.09931 1.09736 3.11657 1.01540 -1.07111 1.06727 -1.03389 -3.12041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000021 0.008457 0.001282 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.523104e-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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 13 14 15 15 16 16 17 19 19 20 21 21 21 22 22 22 23 23 23 24 24 24 15 18 17 24 18 5 6 8 13 7 9 25 10 26 27 11 28 29 12 16 14 15 14 30 31 12 32 33 17 34 35 36 18 37 38 20 39 19 20 21 40 22 23 41 42 43 44 45 46 47 48 49 50 1.4822 1.4443 1.4294 1.4731 1.2435 1.5719 1.5659 1.5444 1.5614 1.5435 1.507 1.116 1.5548 1.1081 1.1045 1.5433 1.1074 1.1055 1.4256 1.4187 1.3641 1.5134 1.5037 1.1066 1.1083 1.5287 1.1108 1.1047 1.4243 1.1052 1.1045 1.1033 1.4831 1.1066 1.1063 1.4067 1.0948 1.4178 1.4169 1.5304 1.0964 1.5529 1.5521 1.1055 1.106 1.106 1.1045 1.1057 1.106 1.1061 1.1079 1.108 1.1012 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 17 5 5 5 6 6 8 4 4 4 7 7 9 4 4 4 10 10 26 5 5 5 11 11 28 4 4 12 5 5 14 6 6 6 14 14 30 7 7 7 12 12 32 8 8 11 4 4 4 34 34 35 9 9 10 1 1 1 9 9 37 8 8 20 2 2 12 1 1 3 17 17 20 16 16 19 19 19 19 22 22 23 21 21 21 42 42 43 21 21 21 45 45 46 2 2 2 48 48 49 1 2 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 18 24 6 8 13 8 13 13 7 9 25 9 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 16 16 14 15 15 14 30 31 30 31 31 12 32 33 32 33 33 11 17 17 34 35 36 35 36 36 10 18 18 9 37 38 37 38 38 20 39 39 12 19 19 3 14 14 20 21 21 19 40 40 22 23 41 23 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 108.2187 114.2432 107.2037 108.5578 111.8046 112.7784 109.2519 107.3068 111.4914 110.1203 106.2322 115.9526 106.0496 106.3199 112.9529 108.447 110.499 109.562 108.3742 106.8241 108.9584 110.8232 110.1887 109.1849 110.9677 106.7053 121.0177 120.4631 118.3315 123.6944 126.9763 109.2846 110.7724 110.2142 110.7289 110.1893 109.3266 105.4794 114.0104 108.3599 111.1608 108.6168 108.9297 105.3753 123.1692 118.8473 117.9831 109.5832 112.0314 111.4866 108.2712 106.989 108.2999 124.4801 109.9782 125.5414 105.2333 107.9935 107.954 113.4117 113.1431 108.7996 121.6608 119.7137 118.6203 117.5496 119.2313 123.1037 121.7742 107.285 130.9406 116.7297 121.9975 121.2522 121.2973 119.3544 119.3451 110.9449 111.784 107.4981 110.7325 107.2146 108.4721 111.2765 110.4055 111.0014 107.8138 107.9432 108.2764 111.5036 110.4765 111.1916 108.2152 107.5871 107.7161 111.1388 111.3412 105.8886 108.9173 109.7741 109.7418 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 18 18 18 15 15 24 24 17 17 17 6 6 6 8 8 8 13 13 13 5 5 5 8 8 8 13 13 13 5 5 6 6 13 13 5 5 5 6 6 6 8 8 8 4 4 4 9 9 9 25 25 25 4 4 7 7 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 4 4 16 16 4 4 12 12 5 5 15 15 5 5 5 14 14 14 6 6 30 30 31 31 7 7 32 32 33 33 8 8 11 11 9 9 10 10 8 8 39 39 2 2 12 12 17 17 21 21 17 17 17 20 20 20 19 19 19 23 23 23 41 41 41 19 19 19 22 22 22 41 41 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 15 15 15 18 18 17 17 24 24 24 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 14 14 14 14 15 15 15 15 15 15 14 14 14 14 14 14 12 12 12 12 12 12 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 9 37 38 3 14 12 19 48 49 50 7 9 25 7 9 25 7 9 25 10 26 27 10 26 27 10 26 27 12 16 12 16 12 16 34 35 36 34 35 36 34 35 36 11 28 29 11 28 29 11 28 29 14 15 14 15 14 15 14 30 31 14 30 31 14 30 31 12 32 33 12 32 33 12 32 33 11 17 11 17 20 39 20 39 10 18 10 18 1 37 38 1 37 38 9 18 9 18 9 18 8 17 8 17 8 17 2 19 2 19 1 3 1 3 19 40 19 40 20 21 20 21 16 40 16 40 22 23 41 22 23 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 -0.1678 -121.5958 120.9255 179.9801 0.1479 95.242 -88.5403 60.8911 -60.7266 -179.9533 177.7999 -52.0238 62.7064 55.6946 -174.1291 -59.3989 -62.4888 67.6876 -177.5822 63.1172 -58.5227 -175.2952 -177.4524 60.9076 -55.8648 -58.2156 -179.8555 63.372 -24.7886 160.2731 -143.4319 41.6297 96.2092 -78.7292 -172.7151 -52.5206 69.0343 -54.2154 65.9791 -172.466 68.3576 -171.4479 -49.893 -65.3975 174.4438 56.5706 167.5322 47.3735 -70.4997 49.8085 -70.3502 171.7766 24.5283 -158.1671 152.2798 -30.4156 -90.1462 87.1584 -41.0998 -163.3089 80.3675 79.9092 -42.2999 -158.6236 -163.8789 73.912 -42.4116 41.3463 -79.7216 164.9361 162.5111 41.4432 -73.8991 -80.1488 158.7833 43.441 3.9936 -175.7653 179.0373 -0.7216 174.6847 -4.4715 -0.3874 -179.5437 -2.5209 177.679 179.7602 -0.0399 -177.4959 -59.67 64.8693 0.1283 117.9543 -117.5064 10.2374 -169.9935 132.4611 -47.7699 -112.0518 67.7173 -12.2214 167.5394 108.7035 -71.5356 -137.0096 42.7513 178.0294 1.9699 -1.742 -177.8016 -0.0675 -179.8788 -179.8649 0.3238 0.3444 -179.0015 179.5096 0.1637 -177.9789 0.3897 -1.9825 176.3861 0.8048 -179.8493 -177.5768 1.7691 -116.7715 119.0917 0.1607 61.5241 -62.6127 178.4562 -63.0969 177.2237 57.1433 61.6366 -58.0428 -178.1233 179.7972 60.1179 -59.9626 -57.1765 -177.5578 62.8939 178.5677 58.1865 -61.3619 61.1756 -59.2056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2228999999998 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2.824219 5.417804 4.691139 4.919308 5.970793 6.240891 7.268138 8.143980 8.245406 5.362640 2.553020 4.833776 5.657852 0.000000 4.729752 4.692878 6.182516 2.792495 2.186844 4.236331 1.105547 3.269816 2.941748 4.674293 2.196615 3.013419 2.711844 4.043416 3.453464 4.587012 4.238694 5.014615 5.342593 5.454108 6.678064 7.261526 7.833393 5.600850 3.068921 4.715851 4.960982 1.775487 0.000000 4.191463 8.333643 3.093774 3.537948 3.911971 2.197939 5.416343 4.773110 3.314265 1.106567 6.267004 5.939460 4.107046 2.152740 4.427057 5.158515 7.142349 2.898349 7.435236 6.516169 8.911316 9.587393 9.295010 8.814574 4.050553 2.427408 2.607038 5.932488 5.706401 0.000000 4.231152 8.044285 3.314750 3.032361 3.726961 2.205786 4.996188 4.397033 3.197729 1.108253 5.958370 5.609884 2.900462 2.143023 4.361166 4.797882 6.839511 3.010033 7.128548 6.193681 8.613864 9.054757 9.239962 8.798440 4.311112 3.090887 2.415989 5.654573 4.943765 1.762760 0.000000 6.193961 2.921448 7.702137 3.699065 2.902969 4.846562 2.166906 3.229623 4.195673 5.816912 1.110755 2.157466 4.693362 5.374951 4.776095 4.432571 2.891694 6.495246 4.230825 4.828585 5.361171 6.498559 6.179517 3.076728 2.575296 4.639314 5.583310 2.376265 3.073225 6.552632 6.524310 0.000000 6.735589 2.507227 8.269357 3.945997 3.473823 5.409237 2.198432 3.384263 4.754952 6.350852 1.104719 2.157050 4.376566 5.937325 5.302791 4.528507 2.696947 7.059522 4.068957 4.796937 5.093581 5.898236 6.273434 3.350038 3.684940 5.536273 6.003585 2.622067 2.459169 7.267963 6.805577 1.762065 0.000000 5.905785 6.087962 5.897754 2.194564 3.543649 2.731774 4.132690 2.800673 4.041774 3.294973 4.612310 3.914041 1.105211 3.956099 5.339120 3.019862 4.880986 5.198291 5.033821 4.199739 6.413333 6.558894 7.338446 7.179644 4.342831 3.753998 2.549896 5.141420 3.749301 4.249098 2.925343 5.512475 5.161154 0.000000 4.294285 6.600045 4.572727 2.225177 2.812627 2.865518 3.402299 3.483878 2.761548 2.746599 4.441100 4.332627 1.104460 2.748500 3.808071 4.267903 5.591691 3.769070 6.131389 5.533166 7.590634 7.914963 8.567919 7.592803 3.837989 3.863014 3.273329 4.170084 2.921346 3.833553 2.430718 5.282611 5.019225 1.790731 0.000000 5.570589 5.147027 6.244239 2.217434 2.934405 3.522433 2.857669 2.675410 3.649318 4.087796 3.408794 3.167208 1.103285 4.127225 4.678294 3.495296 4.235151 5.300998 4.816359 4.475345 6.179192 6.414502 7.339808 6.318934 3.897703 4.365509 3.798017 3.835597 2.190936 5.171846 3.967522 4.443743 3.733729 1.775189 1.789493 0.000000 2.105899 7.388615 4.224829 4.520347 3.069663 4.894420 3.410746 5.581048 2.201312 4.508778 4.659834 5.626306 5.157109 3.113246 1.106644 6.882833 6.953155 3.111417 8.059834 7.992351 9.475867 10.431019 10.212529 7.621682 3.165362 4.857095 5.989066 2.803208 3.943461 4.996564 5.221946 4.572976 5.363311 6.168743 4.766827 5.441451 0.000000 2.105097 7.379512 4.220078 4.307301 3.097220 4.979802 3.079984 5.477889 2.197730 4.500548 4.587453 5.560809 4.381802 3.107414 1.106251 6.792376 6.925545 3.106074 8.024581 7.931405 9.450729 10.177764 10.404156 7.930017 3.752220 5.323458 5.969443 2.629367 3.073500 5.257222 4.867949 4.892622 5.079093 5.426649 3.797128 4.485914 1.799302 0.000000 7.378168 5.309378 7.277471 2.771932 4.230053 2.719332 5.013951 2.179690 5.186544 4.106827 4.771229 3.438569 3.266863 5.137730 6.679515 1.094838 3.880752 6.580829 3.439547 2.157093 4.725215 5.122873 5.179902 6.096918 4.369806 3.061129 2.044220 6.060502 5.166682 4.634755 4.258149 5.335716 5.484216 2.772843 4.186284 3.787916 7.182469 7.071945 0.000000 9.528750 4.623512 9.674002 4.737139 5.954253 5.040223 6.292117 3.450938 7.203937 6.518966 5.456954 3.930418 5.206485 7.414164 8.617819 2.166389 3.413971 8.889881 2.175399 1.096426 2.770937 3.014457 3.021510 5.338466 5.917609 5.114631 4.482030 7.317112 6.476735 7.023673 6.714256 5.906463 5.868454 4.759149 6.267976 5.296079 8.973948 8.911542 2.468654 0.000000 10.715778 2.381728 11.628571 6.381896 6.879847 7.333459 6.411587 4.865845 8.382491 8.814355 4.971064 4.040744 6.938737 9.151569 9.429737 4.601009 2.618255 10.572359 2.140510 3.446935 1.105528 2.156331 2.172260 2.828133 6.711801 7.243430 7.280737 7.137701 6.684921 9.499903 9.206839 5.133724 4.780108 7.000140 8.000646 6.499910 9.500460 9.487563 5.560504 3.823202 0.000000 11.316131 4.764499 11.685766 6.525836 7.620418 7.176707 7.524811 5.137943 8.971372 8.612831 6.467332 5.108118 6.675307 9.362553 10.268536 4.167478 4.106586 10.827398 2.833465 2.900843 2.209357 1.106046 2.831336 5.622157 7.696836 7.357098 6.682306 8.511920 7.526757 9.251081 8.698945 6.988395 6.468762 6.246035 7.762718 6.396308 10.627634 10.356536 4.649990 2.435348 3.091759 0.000000 12.357181 4.651380 12.979346 7.698347 8.561261 8.517025 8.211688 6.221456 10.000929 9.984837 6.948429 5.801507 7.918997 10.572498 11.179768 5.503029 4.528943 12.029451 3.500775 4.170934 2.198278 1.106038 2.789073 5.321663 8.563431 8.606292 8.166004 9.082216 8.255119 10.661194 10.155757 7.341131 6.733151 7.655068 9.009560 7.481004 11.426332 11.196775 6.176152 3.941849 2.496463 1.787498 0.000000 10.980556 3.823282 11.662851 6.413246 7.282354 7.409407 6.834750 5.041688 8.676298 8.784028 5.711502 4.625549 6.422534 9.278025 9.811205 4.514423 3.554624 10.697026 2.781345 3.429402 2.204696 1.104486 3.521839 4.915789 7.467381 7.667290 7.127908 7.742206 6.724200 9.575129 8.873854 6.310092 5.432250 6.205506 7.482695 5.868863 10.151544 9.730407 5.246252 3.520762 2.503588 1.787714 1.791480 0.000000 10.948971 3.909586 11.573123 6.641557 7.200776 7.102414 7.212003 5.170144 8.625890 8.647357 5.871138 4.750488 7.583920 9.189980 9.800283 4.604359 3.611672 10.624706 2.805470 3.469622 2.211329 3.527146 1.105720 3.628646 6.720787 6.703359 6.955419 7.930009 7.752210 9.065218 9.194030 5.741436 6.118740 7.555611 8.629512 7.503963 9.766818 10.136618 5.339054 3.528458 2.538369 3.853483 3.805707 4.384204 0.000000 12.339429 4.687533 12.932337 7.810425 8.519046 8.363075 8.395671 6.282085 9.974038 9.915427 7.022249 5.857706 8.499184 10.527028 11.172193 5.547221 4.551745 11.991432 3.510004 4.191095 2.198478 2.791087 1.105956 4.670677 8.191226 8.121659 8.080024 9.173195 8.764586 10.397947 10.322382 7.058184 7.065232 8.336426 9.591273 8.292111 11.225729 11.403603 6.224488 3.948482 2.510283 3.167453 2.568215 3.802014 1.791721 0.000000 11.299362 4.802712 11.634673 6.664533 7.574291 6.989268 7.734854 5.215778 8.943429 8.531956 6.552038 5.176338 7.378333 9.312294 10.263317 4.228824 4.134291 10.786726 2.845648 2.930822 2.207687 2.827670 1.106114 4.990166 7.268965 6.765893 6.575086 8.615399 8.103229 8.938294 8.901609 6.683181 6.827745 7.092364 8.454958 7.360097 10.407703 10.590580 4.717043 2.444685 3.102557 2.654860 3.160698 3.848456 1.784716 1.786376 0.000000 9.900189 2.138882 11.031174 6.217050 6.238146 7.077847 5.802513 4.869897 7.696750 8.495372 4.297402 3.813099 7.195669 8.598967 8.567687 5.045244 2.739718 9.923183 3.093798 4.312263 3.010680 4.469408 3.259905 1.107912 5.739789 6.687411 7.314090 6.259210 6.430952 9.070515 9.146015 3.919300 4.311985 7.535698 8.140352 6.898704 8.369349 8.758473 6.058690 4.966367 2.423480 5.215640 4.852637 4.794687 2.651038 3.761111 4.182412 0.000000 8.445642 2.141486 9.800358 5.408282 5.022400 6.356722 4.476586 4.369045 6.392979 7.601394 3.066988 3.164770 6.483312 7.434866 7.071490 5.027030 2.741615 8.641842 3.747211 4.779936 4.285960 5.684478 4.777727 1.108034 4.462436 5.938933 6.849809 4.724352 5.256242 8.204614 8.340290 2.374141 3.198124 7.058963 7.277440 6.206211 6.761374 7.256259 6.044977 5.681014 3.794614 6.361801 6.268369 5.772987 4.140527 5.454199 5.534544 1.803107 0.000000 9.866104 2.066638 11.320411 6.700979 6.418659 7.816141 5.581271 5.529398 7.822702 9.090582 4.089720 4.192110 7.518605 8.921780 8.432881 6.046535 3.340419 10.133170 4.173918 5.494077 4.166756 5.362040 4.817321 1.101184 6.046421 7.532052 8.216120 5.813270 6.129082 9.783053 9.720261 3.675718 3.721307 8.037189 8.365120 7.021089 8.170447 8.436017 7.126758 6.290776 3.283914 6.270260 5.697755 5.353784 4.389150 5.184654 5.793377 1.807088 1.806829 0.000000 0.6152434 0.1152215 0.1034593 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= 277 277 278 278 278 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 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= 19306 NPrTT= 97602 LenC2= 16566 LenP2D= 51884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 2.79D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 277 278 279 279 279 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1039.61736581738 -1039.65169330485 -0.034327487472 -1039.93464455546 -0.282951250613 -1038.74077758779 1.193866967667 -1039.98807471635 -1.247297128557 -1040.10338438748 -0.115309671134 -1040.10570642133 -0.002322033845 -1040.10605512257 -0.000348701240 -1040.10610002321 -0.000044900641 -1040.10610421605 -0.000004192842 -1040.10597339408 0.000130821965 -1040.10598576191 -0.000012367822 -1040.10598386403 0.000001897880 -1040.10598594003 -0.000002076006 -1040.10598602066 -0.000000080630 -1040.10598602180 -0.000000001140 -1040.10598602200 -0.000000000201 -1040.10598602198 0.000000000025 -1040.10598602 18 1.036441409210e+03 -6.668380306073e+03 2.468787794538e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277946 IEndB= 277946 NGot= 402653184 MDV= 402477435 LenX= 402477435 LenY= 402391730 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.35327057e+00 -7.90697882e-01 -4.11887429e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 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 -0.036024988 -0.031479759 0.000437389 0.012012481 -0.018759342 0.024472475 -0.044758929 0.022768814 -0.003745044 -0.004223815 0.003265954 -0.002185904 0.000897005 -0.000318591 0.007522150 0.003839357 -0.004274722 -0.001727858 -0.000546784 -0.000218175 0.001202562 -0.005865168 0.001358834 -0.002550169 0.045449153 -0.005279919 0.004395803 0.003985270 0.002773623 0.003708488 -0.003238362 -0.002016898 0.001973580 -0.008512128 -0.003872494 0.001676483 -0.002916661 -0.002772968 0.002040528 -0.005827141 0.010050636 -0.002921583 0.006625013 -0.011491144 0.002887049 -0.002926039 0.005488383 0.000169752 -0.018290486 0.021111968 -0.002098828 0.023026591 0.025755449 -0.001115577 0.017796801 0.002504580 -0.001202724 -0.012050191 0.011060565 0.001367485 0.023256876 -0.000199357 -0.001828910 -0.001191740 0.000156353 0.003152949 -0.000931320 -0.000407330 -0.002243231 0.004206961 -0.012861470 -0.013118690 0.006272065 0.001068415 -0.007210501 0.002555401 -0.002636633 -0.005281032 0.004616349 0.004127513 0.002898633 -0.004049154 -0.005596209 -0.002319605 -0.002334544 0.003199195 0.005801787 -0.004734095 0.004141630 -0.003161491 -0.004128229 0.005424868 0.004384966 0.003134570 -0.006701677 -0.005011998 0.006675307 -0.004141710 0.000773882 0.002654445 0.004954695 -0.001380915 -0.008215809 -0.000664516 0.000388382 0.003369665 -0.003828490 0.001838251 0.000256658 -0.007728434 -0.004603934 -0.000238559 -0.006931510 0.005256888 -0.005888121 0.004509393 -0.001253285 0.005456543 0.003554110 -0.000707196 -0.003551412 -0.007801373 0.001582746 -0.001879110 0.006929722 -0.000450361 0.006691152 -0.000763245 -0.000854545 -0.001783844 -0.001659576 0.005649275 -0.002792229 -0.002476980 -0.005878144 0.006760484 -0.000536606 -0.000256224 -0.001892958 0.006689997 -0.000765801 -0.000896025 0.004965404 -0.005910508 -0.006174766 -0.007267747 -0.004146458 0.006324459 -0.003173225 0.000349009 0.045449153 0.009566854 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1040.13026022247 -1040.13028079970 -0.000020577232 -1040.13027784812 0.000002951582 -1040.13028113338 -0.000003285265 -1040.13028123244 -0.000000099060 -1040.13028124029 -0.000000007845 -1040.13028124189 -0.000000001600 -1040.13028124193 -0.000000000046 -1040.13028124196 -0.000000000030 -1040.13028124 9 1.034862687437e+03 -6.609310063819e+03 2.440260763037e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277946 IEndB= 277946 NGot= 402653184 MDV= 402477435 LenX= 402477435 LenY= 402391730 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. (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 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 -18.796567 -18.777839 -18.751739 -10.017533 -9.969368 -9.954293 -9.949905 -9.936405 -9.931584 -9.926909 -9.925153 -9.917797 -9.915798 -9.912439 -9.912175 -9.910391 -9.908989 -9.907991 -9.906282 -9.904318 -9.903353 -9.890365 -9.887924 -9.884176 -0.993447 -0.952031 -0.932481 -0.806067 -0.779651 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0.222823 0.226633 0.228988 0.233806 0.240591 0.252695 0.253968 0.258582 0.262498 0.272993 0.276237 0.278909 0.281366 0.292639 0.294472 0.298652 0.304005 0.308416 0.317439 0.321262 0.325279 0.332130 0.342085 0.346854 0.353486 0.356992 0.361763 0.368723 0.373713 0.374275 0.377101 0.382112 0.391928 0.395936 0.402507 0.408779 0.413371 0.417818 0.422276 0.425212 0.436614 0.442605 0.445050 0.454141 0.467572 0.474841 0.480663 0.481233 0.489667 0.495835 0.503911 0.506565 0.517213 0.519947 0.537018 0.539001 0.549923 0.556968 0.566646 0.589343 0.592372 0.605959 0.610471 0.611937 0.629932 0.638625 0.654486 0.669155 0.688655 0.712287 0.725534 0.745831 0.759500 0.773039 0.790797 0.803507 0.810066 0.815897 0.843716 0.848012 0.861117 0.865766 0.878716 0.897736 0.904149 0.915988 0.924986 0.928190 0.948963 0.952592 0.958237 0.968144 0.973880 0.985434 0.999706 1.007133 1.031289 1.049841 1.053194 1.065041 1.070687 1.084240 1.095357 1.096261 1.110784 1.115707 1.119187 1.125868 1.132630 1.139755 1.143891 1.152696 1.160773 1.182710 1.193143 1.201428 1.209028 1.230955 1.233534 1.247811 1.253846 1.267350 1.283451 1.293293 1.322491 1.336925 1.369133 1.399998 1.498189 1.507382 1.520349 1.534795 1.662213 1.740094 1.749277 22.320774 22.427902 22.519952 22.524566 22.557065 22.565337 22.580906 22.586861 22.603195 22.628870 22.638228 22.653702 22.658251 22.685031 22.688599 22.716282 22.730684 22.764930 22.775250 22.795475 22.833686 41.505637 41.562004 41.562987 29.116436 29.117545 29.117003 15.955785 15.956919 15.954345 15.958502 15.952054 15.958694 15.956209 15.952050 15.953347 15.953413 15.953670 15.956669 15.956709 15.958574 15.956542 15.957191 15.953638 15.953341 15.955530 15.957113 15.957035 2.437077 2.495249 2.714113 1.403704 1.550426 1.492821 1.435105 1.482263 1.561135 1.624428 1.602718 1.609501 1.452299 1.589706 1.349758 1.421485 1.460297 1.447593 1.477339 1.605335 1.616471 1.497916 1.412932 1.362822 1.185645 1.201439 1.323071 1.097671 1.165399 1.293893 1.190179 1.301373 1.201706 1.121142 1.095947 1.221285 1.118602 1.263743 1.119755 2.127664 1.432893 1.361845 1.361178 1.256850 1.151130 1.151931 1.328133 1.278187 1.237082 1.303724 2.077151 1.473673 1.389641 1.187794 1.251882 1.341277 1.645840 1.532394 2.238969 1.489922 2.205783 2.409139 1.311999 1.463608 1.823916 1.456675 1.566742 1.938163 1.966291 1.844676 1.153037 1.318107 1.189040 1.173662 1.343839 1.214523 1.265546 1.202140 1.203396 1.142651 1.187147 1.455053 1.256714 1.182191 1.282431 1.153498 1.374955 1.462184 1.222744 1.452877 1.368214 1.490780 1.131403 1.329150 1.105428 1.431711 1.174830 1.535943 1.369090 1.185002 1.124081 1.403233 1.258883 1.849521 1.339259 1.581232 1.342946 1.355133 1.400447 1.606273 1.598531 1.325865 1.442035 1.363430 1.456348 1.498848 1.339598 1.453095 1.516416 1.463634 1.651161 1.482254 1.596997 1.617332 1.962385 1.720931 1.925303 1.953759 1.739793 2.074312 1.680265 1.670829 1.856452 1.869801 1.750792 1.714041 1.933876 2.185390 2.022513 1.827886 1.845522 2.003356 1.769110 2.427016 2.167888 2.050398 1.871530 2.078625 1.878235 1.894430 1.923282 1.907834 2.108427 2.264588 2.113304 2.102187 2.135174 2.261469 2.085441 2.238571 2.018583 2.094058 2.348120 1.970916 2.144108 2.098329 2.067732 2.140404 1.890580 2.017256 2.728471 2.551953 2.153539 2.209926 3.015587 2.253340 2.128660 2.042953 2.154616 2.410783 2.273055 2.197648 2.567126 2.480329 2.346213 2.558353 2.470677 2.663750 2.540165 2.727265 2.719084 2.604205 2.775558 2.808924 2.819008 2.842416 2.740721 2.965742 3.051651 2.888465 3.000926 2.915240 2.977386 2.637344 2.898809 2.837829 2.868758 2.803745 2.802593 2.732388 2.927293 2.770272 2.979723 2.781725 2.691836 2.708399 2.579037 2.747601 2.666176 2.774843 2.678729 2.726491 2.726707 2.758908 2.703608 3.096767 2.981320 2.689189 2.884452 2.897561 2.875048 3.028543 2.774720 2.939739 2.842819 3.097383 2.925902 3.147133 3.017035 3.156132 3.101669 4.962364 5.429651 5.301493 57.410655 57.410040 57.402049 57.397167 57.409335 57.399291 57.407935 57.406566 57.405620 57.397651 57.407331 57.399066 57.406013 57.385984 57.380195 57.398412 57.398551 57.403586 57.403633 57.399879 57.389076 105.848306 105.841372 105.840513 1.034862687437D+03 PT9635.500S 2017-08-31T14:45:47.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O 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 -0.189096 -0.271917 -0.214319 0.236820 -0.175781 -0.531059 -0.549545 0.360457 0.192949 -0.533525 -0.541145 0.096535 -0.828023 -0.009718 -0.460984 -0.480039 -0.043574 0.120043 0.459955 -0.472193 -0.238246 -0.715874 -0.714729 -0.534311 0.246969 0.232557 0.221958 0.215739 0.246479 0.250663 0.247174 0.214639 0.259621 0.229951 0.241059 0.240989 0.244372 0.245778 0.229898 0.243996 0.242602 0.211054 0.215262 0.233190 0.215674 0.217970 0.216931 0.216088 0.221328 0.235377 0.00000 -9.95429 -9.94991 -9.93641 -9.93158 -9.92691 -9.92515 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1.23353 1.24781 1.25385 1.26735 1.28345 1.29329 1.32249 1.33693 1.36913 1.40000 1.49819 1.50738 1.52035 1.53479 1.66221 1.74009 1.74928 22.32077 22.42790 22.51995 22.52457 22.55706 22.56534 22.58091 22.58686 22.60320 22.62887 22.63823 22.65370 22.65825 22.68503 22.68860 22.71628 22.73068 22.76493 22.77525 22.79547 22.83369 41.50564 41.56200 41.56299 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 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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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13249 0.85919 0.96061 0.89525 1.09462 1.02312 1.26873 0.31114 0.21959 0.46190 1.13233 0.85943 0.93920 0.91614 1.29839 1.06333 1.06593 0.42467 0.26841 0.32163 1.13254 0.85914 0.97887 0.85214 1.16272 1.18481 1.02607 0.28894 0.36204 0.36964 1.17436 0.81380 0.71398 0.61457 0.85805 0.85403 0.85723 -0.01481 -0.01564 -0.08074 1.17428 0.81392 0.71623 0.64259 0.85828 0.87934 0.90079 0.01014 0.03333 0.13261 1.17430 0.81414 0.71970 0.66753 0.85733 0.89864 0.89826 0.08267 0.19487 0.21346 1.17425 0.81414 0.71649 0.67763 0.87067 0.88929 0.90871 0.10742 0.16422 0.20592 1.17438 0.81368 0.74651 0.48675 0.89659 0.91315 0.77572 -0.13188 -0.24891 0.21094 1.17441 0.81366 0.75196 0.46844 0.91961 0.90896 0.73999 -0.08523 -0.09396 0.20358 1.17422 0.81416 0.72011 0.66588 0.87022 0.88273 0.93373 0.10554 0.15244 0.21696 1.17423 0.81415 0.71950 0.65976 0.87416 0.88632 0.92038 0.10001 0.16866 0.21974 1.17436 0.81372 0.74588 0.46852 0.90658 0.90488 0.77919 -0.10226 -0.04692 0.23657 1.17424 0.81419 0.71983 0.74854 0.92898 0.91965 0.85959 0.24498 0.24935 0.14792 1.17432 0.81383 0.74473 0.48242 0.88993 0.92473 0.79617 -0.06253 -0.02693 0.24233 1.17435 0.81411 0.74159 0.67839 0.72723 0.91404 0.97216 0.07410 0.13267 0.22093 1.17433 0.81393 0.74609 0.57243 0.92474 0.93161 0.77313 0.10687 0.16439 0.25685 1.17442 0.81367 0.75686 0.44014 0.91131 0.79078 0.83253 0.12460 0.03906 0.21897 1.17464 0.81381 0.80046 0.26350 0.92101 0.78222 0.74263 0.13770 0.08488 0.16378 1.17439 0.81380 0.75154 0.44528 0.90841 0.91137 0.76708 -0.14395 -0.30867 0.21327 1.17435 0.81393 0.74630 0.57535 0.92561 0.92807 0.76976 0.14333 0.13355 0.25468 1.17430 0.81409 0.71928 0.61683 0.84744 0.92617 0.85191 0.08035 0.18039 0.02453 1.17428 0.81430 0.72616 0.69612 0.90916 0.90300 0.88508 0.21339 0.20525 0.17488 1.17428 0.81431 0.72611 0.69424 0.91085 0.90970 0.87612 0.21721 0.22075 0.15787 1.17438 0.81428 0.74636 0.68459 0.95086 0.91130 0.76174 0.19523 0.17893 0.09989 0.50890 0.25133 0.51374 0.25598 0.51736 0.26382 0.51575 0.27408 0.51502 0.24580 0.50891 0.24490 0.51064 0.24531 0.51290 0.27675 0.50964 0.22640 0.51118 0.26279 0.51227 0.24790 0.51255 0.25161 0.50860 0.25089 0.50842 0.25086 0.51869 0.25881 0.51686 0.25000 0.51612 0.24123 0.51171 0.27955 0.51113 0.27612 0.51057 0.25706 0.51155 0.27313 0.51093 0.27329 0.51162 0.27428 0.51362 0.26512 0.51387 0.27517 0.51372 0.25029 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 O O O 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 -0.226633 -0.289465 -0.216900 0.225165 -0.161494 -0.520902 -0.528730 0.363058 0.198579 -0.535995 -0.536910 0.119492 -0.807269 0.020985 -0.449553 -0.464368 -0.102344 0.115371 0.467487 -0.464928 -0.235281 -0.701603 -0.701431 -0.517559 0.239768 0.230273 0.218814 0.210166 0.239172 0.246189 0.244050 0.210355 0.263956 0.226024 0.239831 0.235838 0.240505 0.240725 0.222504 0.233141 0.242647 0.208735 0.212747 0.232374 0.215319 0.215772 0.214100 0.221260 0.210962 0.235999 0.00000 2.55914043e+00 -6.69366828e-01 -4.55384102e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.5047 -1.7014 -1.1575 6.8224 -191.7163 -132.4656 -142.0423 6.8888 -7.4872 4.0172 -36.3082 22.9425 13.3657 6.8888 -7.4872 4.0172 407.5545 -10.8045 -0.2072 -6.3307 -43.3619 -10.8307 -26.3275 -9.5027 -11.5285 13.3826 -13532.1655 -1841.3079 -652.6512 205.1221 -39.0332 -7.7335 17.3445 125.0144 -11.4084 -2159.3694 -1935.2747 -428.9200 64.1122 -3.9544 -25.1686 0 -1040.1302812 6.293E-9 4.609E-5 -26.9942633,17.0571775,9.9370857,5.1216205,-5.5665748,2.9866899 C01 [X(C21H26O3)] 2.5591404 -0.6693668 -0.4553841 @ -0.000175991 0.000163444 -0.000039807 0.000040770 -0.000140804 0.000142106 -0.000037715 0.000058720 -0.000041131 0.000018618 0.000012823 -0.000001300 -0.000032518 -0.000015607 -0.000011768 -0.000031348 0.000012278 0.000013453 0.000025675 -0.000029984 -0.000001521 -0.000000881 0.000018401 0.000049650 -0.000028341 0.000033629 0.000011126 0.000045522 0.000008230 -0.000042625 -0.000026699 -0.000015338 0.000003329 -0.000004853 -0.000027169 0.000009950 0.000007905 0.000015615 0.000009481 -0.000028569 -0.000009682 -0.000033086 0.000256122 -0.000118126 0.000003704 0.000006192 0.000004708 -0.000032041 0.000003858 0.000106358 -0.000124899 0.000064521 -0.000180820 0.000115303 -0.000044030 -0.000019766 -0.000024318 0.000003619 0.000001556 0.000026087 0.000047384 0.000010919 0.000049193 -0.000022450 0.000001636 -0.000048243 -0.000006660 -0.000006735 0.000000625 -0.000009545 0.000021931 -0.000115773 -0.000002536 -0.000004320 0.000013446 0.000001676 -0.000000556 0.000001283 0.000009032 0.000005150 -0.000004694 0.000008101 0.000010940 0.000000600 -0.000005689 -0.000010742 -0.000007214 -0.000003088 -0.000002377 0.000012744 0.000002083 -0.000008103 0.000002321 0.000014738 -0.000005134 0.000013655 -0.000006164 0.000009368 -0.000000346 -0.000002350 -0.000000787 0.000001037 0.000011972 -0.000001135 -0.000002831 -0.000001565 0.000019533 -0.000000673 -0.000032218 0.000024913 0.000004562 -0.000022889 0.000027313 -0.000004501 -0.000002691 -0.000000123 -0.000003453 -0.000001460 0.000002727 -0.000000196 -0.000002226 -0.000006971 0.000024860 0.000014567 0.000006402 0.000010731 -0.000005576 0.000003416 -0.000004893 0.000001889 0.000001866 -0.000005566 0.000003367 0.000008206 -0.000005112 -0.000005256 -0.000002858 -0.000006447 -0.000009528 0.000000202 -0.000004627 -0.000018846 -0.000015376 0.000013592 0.000001292 0.000004298 -0.000007640 -0.000017223 0.000027929 0.000041868 300.2228999999998 AuxInfo=1/0/N:22,23,13,24,20,11,16,7,10,6,15,21,19,14,12,9,8,5,17,18,4,3,2,1/E:(1,2)/CRV:5.3,7.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,22.1/rA:50OOO1CCCCC3C3CCC3CC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s7;s8s11;s4;s9s10;s1s9;s8;s2s12;s1s3s14;s17;s16s19;s19;s21;s21;s2;s5;s6;s6;s7;s7;s10;s10;s11;s11;s13;s13;s13;s15;s15;s16;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000156286 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C21H26O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 300.2228999999998 0 1 AuxInfo=1/0/N:22,23,13,24,20,11,16,7,10,6,15,21,19,14,12,9,8,5,17,18,4,3,2,1/E:(1,2)/CRV:5.3,7.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,22.1/rA:50OOO1CCCCC3C3CCC3CC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s7;s8s11;s4;s9s10;s1s9;s8;s2s12;s1s3s14;s17;s16s19;s19;s21;s21;s2;s5;s6;s6;s7;s7;s10;s10;s11;s11;s13;s13;s13;s15;s15;s16;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23151.inp" -scrdir="/scratch/" chk=000156286-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 000156286 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 16 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 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 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 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 (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| 0.000259 0.000050 0.023922 0.006808 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.638818e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2094.0563775924 292 680 292 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2228999999998 AuxInfo=1/0/N:22,23,13,24,20,11,16,7,10,6,15,21,19,14,12,9,8,5,17,18,4,3,2,1/E:(1,2)/CRV:5.3,7.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,22.1/rA:50OOO1CCCCC3C3CCC3CC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s7;s8s11;s4;s9s10;s1s9;s8;s2s12;s1s3s14;s17;s16s19;s19;s21;s21;s2;s5;s6;s6;s7;s7;s10;s10;s11;s11;s13;s13;s13;s15;s15;s16;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.776784 0.000000 2.350209 10.010968 0.000000 4.824764 5.024132 5.305719 0.000000 3.850544 5.075538 4.951983 1.571867 0.000000 4.820607 6.233600 4.665121 1.565861 2.525600 0.000000 4.564984 4.321187 6.088549 2.575017 1.543461 3.918622 0.000000 6.234652 3.744328 6.817378 1.544373 2.530027 2.590281 2.957491 0.000000 2.380284 6.558609 3.546000 2.524212 1.507033 2.855664 2.586370 3.864362 0.000000 3.812789 7.553290 3.184766 2.601590 3.051995 1.554820 4.488638 3.977977 2.538627 0.000000 6.007934 2.804231 7.422041 3.059453 2.512335 4.431626 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2.456165 9.692364 4.428630 5.187002 5.264600 5.063378 2.887433 6.643385 6.763769 3.865163 2.498913 5.047570 7.244813 7.858810 2.461158 1.417769 8.704426 0.000000 8.659375 3.727231 9.000880 3.876030 4.979336 4.407331 5.228694 2.467098 6.300863 5.916438 4.360672 2.834207 4.450976 6.648253 7.667910 1.406737 2.413438 8.130406 1.416883 0.000000 10.521416 2.927209 11.221416 5.956560 6.676515 6.758869 6.427402 4.417096 8.149578 8.271520 5.103064 3.903695 6.497856 8.774186 9.323787 3.866833 2.579086 10.232495 1.530413 2.568986 0.000000 11.295589 3.991894 11.883904 6.610744 7.520087 7.438226 7.229675 5.150813 8.941095 8.893146 6.034344 4.814132 6.821625 9.486066 10.146054 4.430885 3.628654 10.942674 2.540211 3.138657 1.552876 0.000000 11.276548 4.034392 11.832797 6.740160 7.472464 7.262053 7.437380 5.223341 8.911369 8.815304 6.119302 4.881567 7.483881 9.435638 10.138133 4.484720 3.657125 10.901162 2.552331 3.164269 1.552145 2.554817 0.000000 9.218763 1.473149 10.520669 5.797664 5.633994 6.829168 4.990574 4.568671 7.077969 8.156204 3.467516 3.310864 6.709292 8.094353 7.830146 5.031217 2.437789 9.364316 3.268816 4.514464 3.494905 4.833334 4.110602 0.000000 4.271657 4.938771 5.345160 2.167217 1.115968 2.724667 2.140110 2.708618 2.112274 3.429354 2.607416 2.890892 3.524701 3.014020 3.152465 3.929251 4.173462 4.217400 5.089648 4.950963 6.532677 7.564216 7.142638 5.216838 0.000000 5.066962 6.155204 5.006574 2.185807 2.717029 1.108056 4.148725 2.828289 3.139462 2.190651 4.475036 3.900965 3.505373 2.932562 4.552493 3.243972 4.960453 4.275291 5.249531 4.480388 6.699523 7.570057 7.016912 6.516995 2.443189 0.000000 5.790460 6.520350 5.346358 2.209819 3.502318 1.104547 4.760498 2.819599 3.906304 2.172602 5.095044 4.218653 2.822165 3.441358 5.401635 2.721854 5.164487 4.787996 5.147852 4.056457 6.567344 7.095509 6.996337 7.190929 3.711102 1.776596 0.000000 4.301577 4.895873 6.161053 3.541052 2.196306 4.718436 1.107382 3.999992 2.783952 5.081283 2.175160 3.496656 4.070501 4.140262 2.824219 5.417804 4.691139 4.919308 5.970792 6.240890 7.268138 8.143980 8.245405 5.362640 2.553020 4.833776 5.657852 0.000000 4.729752 4.692878 6.182516 2.792496 2.186844 4.236331 1.105546 3.269816 2.941748 4.674293 2.196616 3.013420 2.711844 4.043416 3.453464 4.587012 4.238695 5.014615 5.342593 5.454108 6.678064 7.261527 7.833392 5.600850 3.068921 4.715851 4.960982 1.775487 0.000000 4.191463 8.333643 3.093774 3.537947 3.911971 2.197939 5.416343 4.773110 3.314265 1.106567 6.267005 5.939460 4.107046 2.152741 4.427057 5.158515 7.142349 2.898348 7.435236 6.516169 8.911316 9.587394 9.295010 8.814574 4.050553 2.427408 2.607038 5.932488 5.706401 0.000000 4.231151 8.044285 3.314749 3.032360 3.726961 2.205786 4.996188 4.397034 3.197728 1.108254 5.958371 5.609884 2.900462 2.143024 4.361165 4.797882 6.839511 3.010032 7.128548 6.193681 8.613863 9.054757 9.239962 8.798440 4.311112 3.090887 2.415989 5.654573 4.943765 1.762760 0.000000 6.193961 2.921448 7.702136 3.699065 2.902968 4.846561 2.166906 3.229622 4.195673 5.816911 1.110754 2.157466 4.693362 5.374951 4.776094 4.432571 2.891694 6.495246 4.230825 4.828584 5.361172 6.498559 6.179516 3.076728 2.575296 4.639314 5.583309 2.376264 3.073225 6.552632 6.524309 0.000000 6.735589 2.507227 8.269357 3.945997 3.473823 5.409237 2.198432 3.384263 4.754952 6.350852 1.104719 2.157050 4.376566 5.937325 5.302791 4.528507 2.696947 7.059522 4.068956 4.796936 5.093581 5.898236 6.273434 3.350037 3.684940 5.536273 6.003585 2.622067 2.459169 7.267963 6.805576 1.762065 0.000000 5.905785 6.087962 5.897754 2.194564 3.543649 2.731775 4.132690 2.800673 4.041774 3.294973 4.612310 3.914041 1.105211 3.956099 5.339119 3.019862 4.880986 5.198291 5.033821 4.199739 6.413333 6.558895 7.338446 7.179643 4.342831 3.753998 2.549896 5.141420 3.749300 4.249098 2.925343 5.512474 5.161154 0.000000 4.294284 6.600045 4.572727 2.225176 2.812626 2.865518 3.402298 3.483878 2.761547 2.746599 4.441100 4.332627 1.104460 2.748500 3.808071 4.267903 5.591691 3.769070 6.131388 5.533165 7.590634 7.914963 8.567918 7.592802 3.837988 3.863013 3.273329 4.170083 2.921346 3.833553 2.430718 5.282610 5.019224 1.790731 0.000000 5.570589 5.147026 6.244239 2.217434 2.934404 3.522433 2.857668 2.675410 3.649318 4.087796 3.408793 3.167208 1.103284 4.127225 4.678293 3.495296 4.235151 5.300998 4.816358 4.475345 6.179191 6.414502 7.339807 6.318934 3.897702 4.365509 3.798016 3.835597 2.190936 5.171846 3.967522 4.443742 3.733729 1.775189 1.789493 0.000000 2.105899 7.388616 4.224829 4.520348 3.069664 4.894421 3.410747 5.581049 2.201312 4.508778 4.659835 5.626306 5.157109 3.113246 1.106644 6.882833 6.953156 3.111417 8.059834 7.992351 9.475867 10.431020 10.212530 7.621682 3.165362 4.857095 5.989066 2.803209 3.943461 4.996565 5.221946 4.572976 5.363311 6.168744 4.766827 5.441450 0.000000 2.105097 7.379512 4.220078 4.307301 3.097221 4.979802 3.079985 5.477890 2.197730 4.500548 4.587454 5.560810 4.381803 3.107414 1.106251 6.792376 6.925545 3.106075 8.024581 7.931405 9.450729 10.177765 10.404156 7.930017 3.752220 5.323458 5.969443 2.629367 3.073500 5.257222 4.867950 4.892622 5.079093 5.426649 3.797128 4.485914 1.799302 0.000000 7.378168 5.309377 7.277471 2.771931 4.230052 2.719332 5.013950 2.179690 5.186543 4.106826 4.771229 3.438569 3.266863 5.137731 6.679515 1.094837 3.880751 6.580828 3.439547 2.157093 4.725215 5.122873 5.179902 6.096918 4.369806 3.061129 2.044220 6.060501 5.166682 4.634755 4.258149 5.335715 5.484215 2.772843 4.186283 3.787916 7.182469 7.071945 0.000000 9.528750 4.623512 9.674002 4.737139 5.954253 5.040223 6.292117 3.450938 7.203936 6.518966 5.456954 3.930418 5.206485 7.414164 8.617819 2.166389 3.413971 8.889882 2.175399 1.096426 2.770937 3.014458 3.021509 5.338465 5.917609 5.114631 4.482030 7.317111 6.476736 7.023673 6.714256 5.906463 5.868454 4.759149 6.267975 5.296079 8.973949 8.911543 2.468654 0.000000 10.715778 2.381728 11.628571 6.381896 6.879846 7.333459 6.411587 4.865845 8.382490 8.814354 4.971064 4.040743 6.938737 9.151570 9.429737 4.601009 2.618255 10.572359 2.140510 3.446934 1.105528 2.156331 2.172259 2.828133 6.711802 7.243430 7.280736 7.137700 6.684921 9.499903 9.206839 5.133724 4.780108 7.000140 8.000645 6.499910 9.500460 9.487563 5.560503 3.823202 0.000000 11.316131 4.764499 11.685766 6.525837 7.620418 7.176707 7.524811 5.137943 8.971372 8.612831 6.467332 5.108119 6.675307 9.362553 10.268536 4.167479 4.106586 10.827398 2.833466 2.900843 2.209357 1.106047 2.831336 5.622157 7.696836 7.357099 6.682306 8.511920 7.526757 9.251081 8.698945 6.988396 6.468762 6.246035 7.762719 6.396308 10.627635 10.356536 4.649990 2.435348 3.091759 0.000000 12.357181 4.651380 12.979345 7.698348 8.561261 8.517025 8.211687 6.221455 10.000928 9.984836 6.948428 5.801506 7.918996 10.572498 11.179767 5.503029 4.528943 12.029451 3.500775 4.170934 2.198277 1.106037 2.789073 5.321662 8.563431 8.606292 8.166004 9.082215 8.255119 10.661194 10.155757 7.341131 6.733150 7.655068 9.009560 7.481004 11.426332 11.196775 6.176152 3.941849 2.496462 1.787498 0.000000 10.980556 3.823282 11.662851 6.413246 7.282354 7.409407 6.834750 5.041688 8.676297 8.784027 5.711502 4.625549 6.422533 9.278025 9.811205 4.514423 3.554624 10.697027 2.781346 3.429402 2.204696 1.104485 3.521838 4.915789 7.467381 7.667291 7.127908 7.742205 6.724201 9.575129 8.873854 6.310092 5.432250 6.205506 7.482695 5.868863 10.151544 9.730407 5.246252 3.520762 2.503588 1.787715 1.791479 0.000000 10.948972 3.909586 11.573123 6.641557 7.200776 7.102415 7.212003 5.170144 8.625890 8.647357 5.871139 4.750488 7.583920 9.189981 9.800283 4.604359 3.611672 10.624706 2.805470 3.469622 2.211330 3.527147 1.105720 3.628646 6.720788 6.703359 6.955420 7.930009 7.752210 9.065218 9.194030 5.741436 6.118740 7.555611 8.629512 7.503963 9.766818 10.136618 5.339055 3.528458 2.538369 3.853484 3.805707 4.384204 0.000000 12.339429 4.687533 12.932336 7.810425 8.519045 8.363074 8.395670 6.282084 9.974037 9.915426 7.022249 5.857705 8.499184 10.527028 11.172193 5.547221 4.551745 11.991432 3.510004 4.191094 2.198478 2.791087 1.105956 4.670677 8.191226 8.121659 8.080023 9.173194 8.764586 10.397947 10.322381 7.058183 7.065232 8.336426 9.591272 8.292110 11.225729 11.403603 6.224488 3.948482 2.510283 3.167453 2.568216 3.802013 1.791721 0.000000 11.299362 4.802711 11.634673 6.664534 7.574291 6.989268 7.734853 5.215777 8.943428 8.531956 6.552038 5.176338 7.378333 9.312294 10.263316 4.228824 4.134291 10.786726 2.845648 2.930822 2.207687 2.827670 1.106114 4.990166 7.268965 6.765893 6.575086 8.615398 8.103229 8.938295 8.901609 6.683181 6.827745 7.092365 8.454958 7.360097 10.407704 10.590580 4.717044 2.444685 3.102556 2.654860 3.160698 3.848456 1.784716 1.786375 0.000000 9.900189 2.138882 11.031174 6.217050 6.238146 7.077847 5.802513 4.869897 7.696749 8.495371 4.297401 3.813099 7.195668 8.598967 8.567687 5.045244 2.739718 9.923183 3.093798 4.312263 3.010681 4.469408 3.259905 1.107912 5.739789 6.687411 7.314090 6.259209 6.430952 9.070515 9.146015 3.919301 4.311985 7.535698 8.140351 6.898704 8.369350 8.758473 6.058690 4.966367 2.423481 5.215641 4.852637 4.794687 2.651037 3.761111 4.182412 0.000000 8.445642 2.141485 9.800358 5.408283 5.022400 6.356722 4.476586 4.369045 6.392979 7.601394 3.066988 3.164770 6.483311 7.434867 7.071490 5.027030 2.741615 8.641843 3.747210 4.779936 4.285960 5.684478 4.777726 1.108033 4.462436 5.938933 6.849809 4.724352 5.256242 8.204614 8.340290 2.374142 3.198123 7.058963 7.277439 6.206210 6.761375 7.256259 6.044977 5.681015 3.794614 6.361801 6.268368 5.772987 4.140527 5.454199 5.534544 1.803107 0.000000 9.866104 2.066638 11.320411 6.700979 6.418658 7.816141 5.581271 5.529397 7.822702 9.090581 4.089720 4.192110 7.518604 8.921780 8.432880 6.046535 3.340419 10.133170 4.173918 5.494076 4.166756 5.362040 4.817320 1.101184 6.046421 7.532052 8.216120 5.813269 6.129082 9.783053 9.720260 3.675719 3.721307 8.037188 8.365119 7.021088 8.170447 8.436017 7.126757 6.290775 3.283914 6.270260 5.697754 5.353784 4.389150 5.184654 5.793377 1.807088 1.806829 0.000000 C21H26O3 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 0 300.2228999999998 AuxInfo=1/0/N:22,23,13,24,20,11,16,7,10,6,15,21,19,14,12,9,8,5,17,18,4,3,2,1/E:(1,2)/CRV:5.3,7.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,22.1/rA:50OOO1CCCCC3C3CCC3CC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s7;s8s11;s4;s9s10;s1s9;s8;s2s12;s1s3s14;s17;s16s19;s19;s21;s21;s2;s5;s6;s6;s7;s7;s10;s10;s11;s11;s13;s13;s13;s15;s15;s16;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6152434 0.1152215 0.1034593 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= 19306 NPrTT= 97602 LenC2= 16566 LenP2D= 51884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 2.79D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 276 276 278 278 279 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1039.67197095057 -1039.82179379052 -0.149822839947 -1039.89731012681 -0.075516336294 -1039.06553039223 0.831779734580 -1040.05986881228 -0.994338420051 -1040.12323993106 -0.063371118779 -1040.12971618615 -0.006476255085 -1040.13013782309 -0.000421636949 -1040.13024220580 -0.000104382709 -1040.13025372233 -0.000011516521 -1040.13027623021 -0.000022507888 -1040.13027570858 0.000000521636 -1040.13027667114 -0.000000962562 -1040.13027693170 -0.000000260563 -1040.13027700928 -0.000000077574 -1040.13027701264 -0.000000003364 -1040.13027701279 -0.000000000146 -1040.13027701279 -0.000000000001 -1040.13027701282 -0.000000000031 -1040.13027701 19 1.034862707275e+03 -6.609310075336e+03 2.440260713456e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855197. IVT= 278434 IEndB= 278434 NGot= 939524096 MDV= 24245632 LenX= 24245632 LenY= 24159927 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= 42778 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523300 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927591388. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 4.20D+02 8.79D+00. AX will form 150 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 1.39D+02 2.62D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 3.78D-01 8.15D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 1.71D-04 8.08D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 84 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 1.89D-08 1.32D-05. 7 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 3.08D-12 2.16D-07. 2 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 1.76D-15 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 693 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.720 -9.964 232.238 2.198 4.166 151.231 474.513 -52.218 477.675 -0.758 20.508 260.005 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6882.400S 2017-08-31T15:19:22.000+02:00 -18.79657 -18.77784 -18.75174 -10.01753 -9.96937 -9.95429 -9.94991 -9.93641 -9.93158 -9.92691 -9.92515 -9.91780 -9.91580 -9.91244 -9.91217 -9.91039 -9.90899 -9.90799 -9.90628 -9.90432 -9.90335 -9.89036 -9.88792 -9.88418 -0.99345 -0.95203 -0.93248 -0.80607 -0.77965 -0.74742 -0.72828 -0.71685 -0.69658 -0.66962 -0.66535 -0.65124 -0.62994 -0.62299 -0.61550 -0.58706 -0.57836 -0.55753 -0.53666 -0.51904 -0.50672 -0.49118 -0.47851 -0.46047 -0.45142 -0.44353 -0.43688 -0.42917 -0.42191 -0.41280 -0.40954 -0.40425 -0.39388 -0.38927 -0.38468 -0.38301 -0.37324 -0.37128 -0.36495 -0.36157 -0.36026 -0.35304 -0.34805 -0.34478 -0.34072 -0.33821 -0.32700 -0.32665 -0.31859 -0.31230 -0.30363 -0.30201 -0.29961 -0.29615 -0.28647 -0.28372 -0.27590 -0.26740 -0.24761 -0.23218 -0.22378 -0.22029 -0.21360 -0.20985 -0.07734 -0.03884 -0.03670 0.02346 0.03768 0.03908 0.06731 0.06834 0.07191 0.08030 0.08514 0.09226 0.09659 0.10483 0.11088 0.11615 0.11747 0.11854 0.12132 0.12569 0.12654 0.12981 0.13704 0.14266 0.14329 0.14747 0.14896 0.15878 0.16105 0.16460 0.16529 0.16748 0.17267 0.17691 0.17954 0.18401 0.18545 0.18891 0.19160 0.19354 0.20195 0.20385 0.21188 0.21409 0.21764 0.22282 0.22663 0.22899 0.23380 0.24059 0.25269 0.25397 0.25858 0.26249 0.27299 0.27624 0.27891 0.28137 0.29264 0.29447 0.29865 0.30401 0.30842 0.31744 0.32126 0.32528 0.33212 0.34208 0.34686 0.35348 0.35700 0.36177 0.36872 0.37371 0.37427 0.37710 0.38211 0.39193 0.39594 0.40251 0.40878 0.41336 0.41781 0.42228 0.42521 0.43662 0.44261 0.44505 0.45414 0.46757 0.47484 0.48066 0.48123 0.48967 0.49584 0.50391 0.50657 0.51722 0.51995 0.53702 0.53900 0.54992 0.55697 0.56664 0.58935 0.59236 0.60596 0.61047 0.61193 0.62993 0.63862 0.65448 0.66915 0.68865 0.71229 0.72553 0.74583 0.75952 0.77304 0.79079 0.80352 0.81007 0.81589 0.84372 0.84801 0.86112 0.86577 0.87871 0.89774 0.90415 0.91599 0.92499 0.92819 0.94896 0.95259 0.95823 0.96815 0.97388 0.98543 0.99971 1.00714 1.03128 1.04984 1.05319 1.06504 1.07068 1.08423 1.09536 1.09626 1.11078 1.11570 1.11919 1.12587 1.13263 1.13975 1.14389 1.15269 1.16077 1.18271 1.19314 1.20143 1.20902 1.23095 1.23353 1.24780 1.25385 1.26735 1.28346 1.29329 1.32249 1.33692 1.36913 1.40001 1.49820 1.50739 1.52034 1.53479 1.66221 1.74009 1.74927 22.32077 22.42790 22.51995 22.52457 22.55707 22.56534 22.58091 22.58686 22.60319 22.62887 22.63823 22.65370 22.65825 22.68503 22.68860 22.71628 22.73068 22.76493 22.77525 22.79547 22.83368 41.50563 41.56200 41.56299 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 O O O 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 -0.226625 -0.289461 -0.216902 0.225238 -0.161594 -0.520900 -0.528670 0.363124 0.198598 -0.535966 -0.536900 0.119433 -0.807275 0.020982 -0.449561 -0.464362 -0.102383 0.115367 0.467488 -0.464973 -0.235183 -0.701625 -0.701468 -0.517560 0.239799 0.230266 0.218802 0.210160 0.239165 0.246178 0.244040 0.210353 0.263952 0.226015 0.239828 0.235832 0.240496 0.240724 0.222509 0.233156 0.242624 0.208742 0.212751 0.232375 0.215318 0.215770 0.214105 0.221259 0.210956 0.236002 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 O O O C C C C C C C C C C C C C C C C C C C C C -0.226625 -0.289461 -0.216902 0.225238 0.078204 -0.071831 -0.079345 0.363124 0.198598 -0.045748 -0.062595 0.119433 -0.105601 0.020982 0.031659 -0.241853 -0.102383 0.115367 0.467488 -0.231817 0.007441 -0.047757 -0.056275 0.150657 0.00000 -2.57116676e+00 6.64941114e-01 -3.89375412e-01 3.10720477e+02 -9.96391264e+00 2.32238133e+02 2.19790857e+00 4.16556705e+00 1.51231074e+02 -5.9282 -0.0008 -0.0007 -0.0005 3.0602 14.9474 31.6692 41.0553 50.1777 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.3739 40.9988 50.0466 72.2227 86.6123 91.1655 107.9775 130.6598 140.3717 151.7244 172.2617 186.9172 203.6776 208.8852 217.1349 223.1162 238.7961 246.9430 257.1034 269.4313 283.6381 294.3236 307.6300 314.0442 362.5939 387.5636 402.0262 418.9166 423.8231 455.1910 460.1743 501.6960 527.8988 536.4175 567.0066 572.4248 606.0126 614.9881 651.9805 664.7595 682.3589 696.9270 728.7158 736.6009 782.0989 789.7651 823.6890 831.2382 832.6519 859.2562 878.9296 910.8032 915.9365 922.2997 932.9332 944.6502 953.3833 954.7348 957.2927 973.3445 990.1671 1004.8060 1010.1612 1029.6614 1052.6854 1060.1215 1089.0132 1110.1077 1114.7924 1119.1896 1123.7621 1128.5162 1140.3487 1151.5578 1162.6980 1172.9540 1176.9814 1186.5351 1202.8037 1208.1747 1225.6407 1236.6556 1260.4188 1264.7688 1275.2658 1292.1227 1296.4324 1306.5124 1314.5687 1324.7002 1330.3743 1333.3358 1354.2293 1372.4617 1376.9631 1379.7357 1389.3745 1396.2034 1403.9427 1436.6737 1448.3389 1452.7788 1454.6846 1458.0500 1464.7286 1466.2955 1468.2420 1471.8983 1474.2999 1476.3706 1479.4180 1481.0875 1489.7066 1497.0826 1571.7670 1606.3073 1669.7101 1698.6530 2906.6565 2951.6503 2954.6902 2971.3592 2976.0041 2981.9524 2984.1604 2989.5826 2989.6836 2994.2696 3017.8232 3031.7568 3035.8851 3037.7909 3043.6714 3050.7501 3059.9573 3065.2898 3069.9949 3074.1196 3076.6841 3083.5547 3087.3249 3109.1853 3119.9151 3148.0841 4.4396 3.5382 3.3390 3.3828 3.4796 3.8197 3.6410 3.1087 1.1361 2.9295 3.3677 2.1709 3.2731 1.1734 1.4789 2.5636 2.6810 1.1471 3.2115 4.0449 2.4011 2.7841 2.6014 2.9183 3.4713 3.3838 4.1667 2.7770 3.3340 3.4088 3.3154 4.7382 3.7776 5.3961 3.3204 5.8298 4.9728 2.8984 3.0514 3.8605 4.1172 5.7942 3.8577 3.4255 4.9613 4.2173 3.0579 1.4951 2.2751 2.2216 3.1733 4.5248 1.9899 1.3113 2.2515 2.3734 1.5903 4.0199 1.4170 1.9943 2.7987 2.0261 1.9969 2.3682 2.6605 1.6220 2.0645 1.3071 2.4112 1.5338 2.4821 1.4905 1.8342 1.5091 1.8425 2.0379 1.5324 1.8585 1.5665 2.2662 1.4104 1.8106 2.9102 1.7898 1.6395 1.4947 1.3210 1.8470 1.6300 1.6328 1.3595 1.5016 1.6992 3.1973 1.1959 2.7079 1.2267 1.2223 2.7627 1.2802 1.0865 1.2185 1.0815 1.0811 1.0730 1.0466 1.0518 1.1393 1.0656 1.4669 1.0536 1.0762 1.2253 1.0971 6.4328 7.4543 9.1097 12.5931 1.0798 1.0456 1.0546 1.0349 1.0353 1.0606 1.0391 1.0598 1.0636 1.0587 1.0846 1.0951 1.1034 1.0930 1.1051 1.0987 1.0999 1.1000 1.1000 1.0987 1.0993 1.0997 1.0988 1.1004 1.0868 1.0945 0.0026 0.0035 0.0049 0.0104 0.0154 0.0187 0.0250 0.0313 0.0132 0.0397 0.0589 0.0447 0.0800 0.0302 0.0411 0.0752 0.0901 0.0412 0.1251 0.1730 0.1138 0.1421 0.1451 0.1696 0.2689 0.2995 0.3968 0.2871 0.3528 0.4161 0.4136 0.7027 0.6203 0.9148 0.6289 1.1255 1.0760 0.6459 0.7642 1.0051 1.1295 1.6581 1.2070 1.0951 1.7880 1.5498 1.2223 0.6087 0.9293 0.9664 1.4443 2.2116 0.9836 0.6572 1.1546 1.2479 0.8517 2.1589 0.7651 1.1132 1.6167 1.2052 1.2005 1.4793 1.7370 1.0740 1.4425 0.9490 1.7655 1.1320 1.8468 1.1184 1.4053 1.1791 1.4675 1.6519 1.2507 1.5416 1.3353 1.9489 1.2483 1.6314 2.7240 1.6869 1.5710 1.4703 1.3081 1.8575 1.6596 1.6882 1.4177 1.5728 1.8360 3.5484 1.3360 3.0372 1.3952 1.4039 3.2083 1.5568 1.3429 1.5153 1.3484 1.3541 1.3564 1.3258 1.3360 1.4543 1.3647 1.8839 1.3586 1.3909 1.6021 1.4488 9.3632 11.3322 14.9635 21.4088 5.3751 5.3674 5.4244 5.3833 5.4022 5.5568 5.4521 5.5808 5.6014 5.5922 5.8196 5.9303 5.9919 5.9427 6.0319 6.0250 6.0678 6.0895 6.1080 6.1173 6.1310 6.1606 6.1708 6.2677 6.2327 6.3909 0.6299 0.9719 0.2758 2.9282 1.2844 3.0310 3.7597 0.0840 0.1601 1.0655 5.4201 3.1727 0.0632 0.7062 1.0097 3.8717 4.1255 0.7323 1.3532 2.0020 3.0719 2.4729 1.0588 4.8433 6.1989 3.9579 1.1226 1.2193 0.4240 1.5802 1.9131 1.0927 0.7640 0.1862 2.8136 3.1822 1.4146 0.2490 4.8575 6.2899 4.2528 8.5806 0.3393 2.5899 1.0675 4.2227 6.7846 25.1148 3.1429 5.6923 19.8626 82.9936 12.6869 1.9598 13.6298 8.7152 4.2829 22.4458 1.3852 5.7715 51.4429 16.3350 19.9618 9.3497 36.3006 19.3661 4.9343 0.4550 1.9365 4.4836 1.0741 7.9834 5.3788 8.6470 0.2288 33.4181 8.7404 0.6927 5.7398 9.7071 1.0770 12.3302 22.8258 9.9191 5.8867 7.3656 0.3035 14.8670 1.0512 10.0258 5.6519 8.2735 2.6095 7.3671 16.3422 6.4132 20.0458 11.8750 23.1910 9.2738 7.6632 0.3531 14.3192 9.7554 3.1123 0.6470 6.1328 5.0839 5.6771 10.1655 13.9317 11.3005 37.0141 4.7021 7.2662 2.4888 137.0236 380.6304 12.6060 12.6177 75.6642 35.9537 38.9423 8.8946 28.9220 31.0102 19.4405 42.6340 1.7462 17.5338 48.0837 18.4638 7.8209 27.7960 34.7088 1.6653 35.5749 109.6043 28.3390 32.1872 29.1800 29.3768 15.0496 20.7978 8 8 8 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 0.02 -0.03 0.18 -0.01 0.00 -0.01 0.01 -0.02 0.14 0.00 0.01 -0.10 0.01 0.02 -0.06 0.01 0.03 -0.12 -0.01 0.01 -0.06 0.00 0.01 -0.11 0.01 0.00 0.00 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