Gaussian 09 GINC-KIMIK2075 CBGUSER 000230215 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 286.2194999999998 0 1 AuxInfo=1/0/N:23,16,12,21,22,13,14,10,11,19,20,8,9,6,7,18,5,4,17,15,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,4.3,5.3,10.3,11.3,16.3,19.3,20.3,22.1,23.1/rA:50O1O1NCCCCCCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s4;s4;s5;s5;s6;s7;s10s11;s8;s9;s1s3s5;s13s14;s2s3;s17;s18;s18;s19;s20;s21s22;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1496.inp" -scrdir="/scratch/" chk=000230215.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000230215 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 14 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 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 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 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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 16 16 17 18 18 19 19 20 20 21 21 22 22 23 15 17 4 15 17 6 7 24 8 9 15 25 10 26 27 11 28 29 13 30 31 14 32 33 12 34 35 12 36 37 38 39 16 40 41 16 42 43 44 45 18 19 20 21 46 22 47 23 48 23 49 50 1.2144 1.2136 1.5165 1.4392 1.433 1.5402 1.5404 1.1268 1.5414 1.5424 1.525 1.1186 1.534 1.1113 1.104 1.5351 1.1044 1.1095 1.5348 1.1082 1.1062 1.5328 1.1067 1.1091 1.5357 1.1062 1.1071 1.5356 1.1072 1.1061 1.1054 1.1077 1.5348 1.1065 1.1071 1.535 1.1069 1.1066 1.1057 1.1073 1.497 1.402 1.4022 1.3972 1.0915 1.3973 1.0917 1.3993 1.0895 1.399 1.0893 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 15 3 3 3 6 6 7 8 8 8 9 9 15 4 4 4 10 10 26 4 4 4 11 11 28 5 5 5 13 13 30 5 5 5 14 14 32 6 6 6 12 12 34 7 7 7 12 12 36 10 10 10 11 11 38 8 8 8 16 16 40 9 9 9 16 16 42 1 1 3 13 13 13 14 14 44 2 2 3 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 17 17 6 7 24 7 24 24 9 15 25 15 25 25 10 26 27 26 27 27 11 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 12 34 35 34 35 35 12 36 37 36 37 37 11 38 39 38 39 39 16 40 41 40 41 41 16 42 43 42 43 43 3 5 5 14 44 45 44 45 45 3 18 18 19 20 20 21 46 46 22 47 47 23 48 48 23 49 49 22 50 50 116.0924 117.9938 125.8015 110.3864 110.5318 106.6121 111.1969 109.29 108.6932 110.542 109.9764 109.118 109.1514 107.7871 110.238 109.7643 109.831 110.4785 110.1096 110.4602 106.1412 109.5063 110.4457 110.3701 110.3685 109.504 106.6083 110.5605 109.7819 110.6748 109.7428 109.8479 106.1365 110.8265 109.9269 109.7395 110.4966 110.3209 105.3938 111.3053 109.615 109.9834 109.8682 109.8842 106.0486 111.1993 109.9835 109.6283 109.9184 109.9197 106.0618 111.4264 109.9777 109.5448 109.968 109.5824 106.2038 111.3542 109.6421 109.8817 109.9363 109.8099 106.0792 111.3222 109.9986 109.6242 109.8479 109.9157 105.9929 117.7643 123.2664 118.8761 111.202 109.9808 109.7459 110.0071 109.6935 106.0819 120.5745 122.0208 117.3096 120.6489 118.8403 120.3893 119.6234 120.1795 120.1968 119.6708 119.8392 120.4877 120.0858 119.8787 120.0353 120.0343 119.9055 120.0582 120.1868 119.8969 119.9156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 15 15 15 17 17 17 4 4 17 17 4 4 15 15 3 3 3 7 7 7 24 24 24 3 3 3 6 6 6 24 24 24 9 9 9 15 15 15 25 25 25 8 8 8 15 15 15 25 25 25 8 8 9 9 25 25 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 8 8 8 40 40 40 41 41 41 9 9 9 42 42 42 43 43 43 2 2 3 3 17 17 20 20 17 17 19 19 18 18 46 46 18 18 47 47 19 19 48 48 20 20 49 49 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 4 4 4 4 4 4 15 15 15 15 17 17 17 17 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 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 6 7 24 6 7 24 1 5 1 5 2 18 2 18 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 1 3 1 3 1 3 12 34 35 12 34 35 12 34 35 12 36 37 12 36 37 12 36 37 16 40 41 16 40 41 16 40 41 16 42 43 16 42 43 16 42 43 11 38 39 11 38 39 11 38 39 10 38 39 10 38 39 10 38 39 14 44 45 14 44 45 14 44 45 13 44 45 13 44 45 13 44 45 19 20 19 20 21 46 21 46 22 47 22 47 23 48 23 48 23 49 23 49 22 50 22 50 21 50 21 50 104.503 -132.0558 -14.094 -71.8703 51.5709 169.5326 21.7439 -154.8618 -162.205 21.1893 29.3474 -147.1769 -146.6361 36.8396 -178.6507 60.1543 -56.599 58.2948 -62.9003 -179.6535 -61.7012 177.1038 60.3505 178.4751 56.7301 -60.9036 -58.5539 179.7011 62.0674 61.7954 -59.9496 -177.5833 56.9533 -64.2657 178.8999 177.5493 56.3303 -60.504 -61.4162 177.3648 60.5304 -56.8832 -179.3214 65.2066 -177.9703 59.5916 -55.8805 62.295 -60.1432 -175.6152 -114.151 62.2566 7.2799 -176.3125 125.4892 -58.1032 -56.0896 -177.8417 65.9344 64.9377 -56.8144 -173.0383 -178.1522 60.0957 -56.1282 56.7097 -65.2865 178.4658 178.501 56.5048 -59.7429 -64.4369 173.5669 57.3192 -56.3583 -178.2471 65.5348 64.884 -57.0049 -173.223 -178.7898 59.3213 -56.8968 55.9992 -66.0007 177.8287 178.1053 56.1054 -60.0653 -65.7503 172.2498 56.0791 55.2259 177.434 -66.1984 176.8308 -60.9612 55.4065 -66.8555 55.3525 171.7201 -55.5766 -177.7902 65.8259 66.4574 -55.7562 -172.1401 -177.1629 60.6235 -55.7604 55.3951 177.5035 -66.1575 177.1132 -60.7783 55.5606 -66.5396 55.5689 171.9078 -55.1532 -177.2464 66.4299 66.934 -55.1592 -171.4829 -176.8133 61.0935 -55.2302 -129.7185 46.2895 46.752 -137.24 176.7679 -3.0116 0.8218 -178.9576 -177.2123 2.2444 -1.1936 178.2631 -0.0225 -179.867 179.7569 -0.0876 0.7654 -179.7462 -178.6876 0.8008 -0.4014 179.8969 179.4428 -0.2589 0.0273 179.729 -179.4602 0.2414 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 18528 NPrTT= 93229 LenC2= 16513 LenP2D= 51596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 9.10D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00455 0.00474 0.00486 0.00494 0.00581 0.00587 0.00605 0.00938 0.01104 0.01573 0.01766 0.01828 0.01866 0.01920 0.01929 0.02040 0.02090 0.02100 0.02103 0.02111 0.02114 0.02116 0.02153 0.03291 0.03685 0.03741 0.03897 0.03939 0.03989 0.04011 0.04133 0.04253 0.04597 0.04699 0.04719 0.04764 0.04806 0.04814 0.04873 0.05113 0.05200 0.05353 0.05462 0.05514 0.05557 0.05645 0.05982 0.06065 0.06452 0.06546 0.07795 0.07826 0.07956 0.08013 0.08030 0.08072 0.08074 0.08098 0.08105 0.08143 0.08218 0.08263 0.08510 0.08633 0.11934 0.11959 0.12004 0.12039 0.13741 0.14560 0.15782 0.15918 0.15978 0.15996 0.16001 0.16010 0.16053 0.17039 0.18464 0.20769 0.20988 0.21749 0.22012 0.22074 0.23545 0.23975 0.24980 0.25508 0.26688 0.27157 0.27208 0.27457 0.27602 0.27802 0.27914 0.28560 0.28705 0.28735 0.28792 0.28959 0.29090 0.30121 0.30789 0.31662 0.31763 0.32340 0.32612 0.32722 0.32787 0.32844 0.32879 0.32895 0.32911 0.32924 0.32958 0.32968 0.32975 0.32987 0.33004 0.33021 0.33047 0.33068 0.33101 0.33172 0.33232 0.33376 0.34632 0.34668 0.34809 0.34869 0.34892 0.36913 0.38452 0.41590 0.41774 0.43103 0.45115 0.45622 0.45754 0.46317 0.50487 0.70343 0.96067 RFO step: Lambda=-9.17331584D-08. 1 2 3 0.00160483 0.00000221 0.00000000 0.00000089 0.00000007 0.00000007 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 2.39130 2.39345 2.85694 2.70566 2.69842 2.92802 2.91995 2.09182 2.95642 2.92929 2.89414 2.08762 2.92714 2.08804 2.09306 2.92767 2.09306 2.08999 2.92121 2.09299 2.09365 2.92209 2.09180 2.09151 2.92577 2.09196 2.09752 2.92356 2.09703 2.09184 2.09235 2.09620 2.92251 2.09251 2.09716 2.92345 2.09784 2.09237 2.09221 2.09672 2.84134 2.68307 2.68339 2.66836 2.06960 2.66235 2.06931 2.67221 2.06997 2.67709 2.06998 2.07061 2.03709 2.06909 2.17370 1.95267 1.96346 1.80511 1.95254 1.89273 1.88905 1.92585 1.86792 1.87673 1.95065 1.90383 1.93734 1.92365 1.90187 1.91025 1.92437 1.92341 1.87961 1.91738 1.91540 1.92243 1.92436 1.90396 1.87997 1.93640 1.89039 1.91819 1.91824 1.92489 1.87438 1.94336 1.91462 1.89237 1.91812 1.92413 1.86963 1.94404 1.91232 1.91063 1.92603 1.90530 1.86373 1.94171 1.91331 1.91104 1.90721 1.92447 1.86449 1.93850 1.92248 1.90577 1.92278 1.90512 1.86768 1.94385 1.91023 1.91048 1.92559 1.90830 1.86362 1.94821 1.90866 1.91271 1.90604 1.92365 1.86253 2.09468 2.10158 2.07662 1.93719 1.92358 1.90505 1.92410 1.90574 1.86666 2.11385 2.10598 2.05833 2.13018 2.06254 2.08650 2.09540 2.09311 2.09421 2.09881 2.06913 2.11517 2.09714 2.09053 2.09550 2.09513 2.09380 2.09422 2.09306 2.09501 2.09505 1.67111 -2.39671 -0.36243 -1.38718 0.82819 2.86247 0.34484 -2.64367 -2.88560 0.40908 0.56130 -2.47339 -2.48994 0.75856 -3.07390 1.09543 -0.95584 0.98803 -1.12583 3.10608 -1.09410 3.07523 1.02395 3.07079 0.95225 -1.11468 -0.99696 -3.11550 1.10076 1.08734 -1.03120 -3.09813 0.97922 -1.12761 3.11272 3.10520 0.99836 -1.04448 -1.09536 3.08099 1.03815 -0.97264 -3.09980 1.14708 -3.04893 1.10710 -0.92921 1.08535 -1.04181 -3.07811 -1.24004 1.74785 0.87027 -2.42503 3.00004 -0.29526 -0.96476 -3.10079 1.14402 1.13561 -1.00042 -3.03880 -3.07495 1.07220 -0.96617 0.98637 -1.12508 3.11800 3.09953 0.98807 -1.05203 -1.12252 3.04921 1.00911 -0.98299 -3.11690 1.12934 1.10729 -1.02663 -3.06357 -3.11258 1.03668 -1.00026 0.97190 -1.13919 3.10798 3.09703 0.98594 -1.05008 -1.12922 3.04288 1.00686 0.96899 3.10417 -1.13283 3.09710 -1.05090 0.99528 -1.14291 0.99227 3.03845 -0.98031 -3.11531 1.12190 1.13472 -1.00028 -3.04625 -3.10414 1.04404 -1.00193 0.97006 3.10678 -1.13125 3.09508 -1.05138 0.99378 -1.14354 0.99319 3.03834 -0.96195 -3.09838 1.13894 1.15067 -0.98576 -3.03162 -3.09174 1.05502 -0.99085 -2.55877 0.48673 0.47642 -2.76127 3.05605 -0.05317 0.01184 -3.09738 -3.07407 0.05442 -0.02610 3.10239 0.00917 -3.12524 3.11837 -0.01604 0.01930 -3.13084 -3.10884 0.02420 -0.01609 3.13704 3.11830 -0.01175 0.00185 3.13190 -3.13120 -0.00115 -0.00007 0.00008 0.00003 0.00004 -0.00003 0.00000 0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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0.00007 -0.00004 0.00004 0.00005 -0.00003 -0.00005 0.00004 0.00001 0.00037 -0.00043 0.00004 0.00001 -0.00001 -0.00003 -0.00004 0.00003 0.00004 -0.00015 0.00011 0.00032 -0.00025 -0.00007 0.00002 0.00004 -0.00006 0.00005 -0.00014 0.00009 0.00003 -0.00001 -0.00003 -0.00002 -0.00002 0.00004 -0.00003 -0.00003 0.00005 0.00295 0.00316 0.00278 0.00184 0.00205 0.00167 0.00077 0.00107 0.00196 0.00225 -0.00051 -0.00044 -0.00172 -0.00165 -0.00001 0.00001 0.00000 -0.00009 -0.00007 -0.00008 0.00006 0.00009 0.00008 -0.00004 0.00001 0.00003 0.00028 0.00034 0.00035 0.00029 0.00034 0.00036 -0.00017 -0.00004 -0.00016 -0.00005 0.00008 -0.00004 -0.00033 -0.00020 -0.00031 0.00014 0.00018 0.00020 0.00028 0.00032 0.00034 0.00020 0.00024 0.00026 -0.00071 -0.00104 -0.00061 -0.00094 -0.00042 -0.00075 -0.00015 0.00000 -0.00001 -0.00019 -0.00004 -0.00005 -0.00005 0.00010 0.00009 -0.00027 -0.00009 -0.00014 -0.00036 -0.00018 -0.00024 -0.00027 -0.00009 -0.00015 0.00013 0.00018 0.00013 0.00005 0.00010 0.00005 0.00023 0.00029 0.00023 -0.00005 0.00000 -0.00011 -0.00015 -0.00011 -0.00021 -0.00021 -0.00017 -0.00027 0.00019 0.00017 0.00021 -0.00004 -0.00006 -0.00002 -0.00006 -0.00009 -0.00005 0.00003 0.00002 0.00002 -0.00023 -0.00024 -0.00025 -0.00014 -0.00015 -0.00016 0.00011 0.00011 0.00014 0.00002 0.00002 0.00005 0.00012 0.00012 0.00016 -0.00012 -0.00015 -0.00013 -0.00013 -0.00015 -0.00014 -0.00013 -0.00015 -0.00014 0.00018 0.00022 0.00013 0.00017 0.00015 0.00032 0.00012 0.00029 -0.00014 -0.00006 -0.00009 0.00000 -0.00007 -0.00005 -0.00024 -0.00022 0.00000 -0.00004 -0.00008 -0.00012 -0.00002 -0.00006 -0.00003 -0.00008 0.00005 0.00010 0.00009 0.00014 2.39120 2.39359 2.85710 2.70584 2.69827 2.92804 2.92009 2.09180 2.95657 2.92916 2.89410 2.08762 2.92704 2.08798 2.09307 2.92768 2.09305 2.09001 2.92124 2.09299 2.09363 2.92208 2.09183 2.09150 2.92575 2.09197 2.09751 2.92360 2.09706 2.09181 2.09236 2.09621 2.92253 2.09251 2.09715 2.92347 2.09785 2.09236 2.09221 2.09674 2.84140 2.68306 2.68345 2.66833 2.06962 2.66235 2.06931 2.67224 2.06997 2.67709 2.06998 2.07062 2.03726 2.06907 2.17364 1.95296 1.96330 1.80501 1.95262 1.89281 1.88885 1.92600 1.86764 1.87666 1.95082 1.90392 1.93726 1.92362 1.90185 1.91014 1.92438 1.92349 1.87967 1.91745 1.91530 1.92237 1.92433 1.90401 1.88003 1.93637 1.89039 1.91807 1.91815 1.92499 1.87453 1.94337 1.91453 1.89251 1.91813 1.92409 1.86959 1.94404 1.91215 1.91083 1.92599 1.90530 1.86373 1.94174 1.91311 1.91114 1.90715 1.92449 1.86458 1.93848 1.92251 1.90576 1.92275 1.90512 1.86770 1.94381 1.91017 1.91048 1.92560 1.90831 1.86369 1.94817 1.90870 1.91276 1.90600 1.92359 1.86257 2.09469 2.10195 2.07620 1.93723 1.92359 1.90504 1.92407 1.90569 1.86668 2.11389 2.10583 2.05843 2.13050 2.06229 2.08643 2.09542 2.09315 2.09415 2.09886 2.06899 2.11525 2.09717 2.09052 2.09547 2.09511 2.09378 2.09425 2.09304 2.09498 2.09511 1.67406 -2.39355 -0.35965 -1.38534 0.83024 2.86414 0.34561 -2.64260 -2.88365 0.41133 0.56079 -2.47383 -2.49166 0.75691 -3.07391 1.09544 -0.95584 0.98794 -1.12590 3.10600 -1.09403 3.07531 1.02403 3.07074 0.95226 -1.11465 -0.99668 -3.11516 1.10111 1.08762 -1.03086 -3.09777 0.97904 -1.12765 3.11257 3.10514 0.99844 -1.04452 -1.09569 3.08080 1.03783 -0.97250 -3.09962 1.14728 -3.04865 1.10742 -0.92887 1.08555 -1.04157 -3.07785 -1.24075 1.74681 0.86967 -2.42596 2.99962 -0.29601 -0.96491 -3.10079 1.14401 1.13542 -1.00046 -3.03885 -3.07501 1.07230 -0.96609 0.98610 -1.12517 3.11786 3.09916 0.98789 -1.05227 -1.12279 3.04912 1.00896 -0.98286 -3.11672 1.12946 1.10734 -1.02653 -3.06353 -3.11235 1.03697 -1.00003 0.97185 -1.13920 3.10787 3.09688 0.98583 -1.05029 -1.12943 3.04271 1.00659 0.96919 3.10434 -1.13262 3.09706 -1.05097 0.99526 -1.14297 0.99218 3.03840 -0.98028 -3.11529 1.12191 1.13449 -1.00052 -3.04650 -3.10428 1.04389 -1.00209 0.97017 3.10690 -1.13110 3.09510 -1.05136 0.99383 -1.14342 0.99331 3.03850 -0.96207 -3.09852 1.13881 1.15054 -0.98591 -3.03176 -3.09187 1.05487 -0.99099 -2.55859 0.48695 0.47655 -2.76111 3.05620 -0.05285 0.01196 -3.09709 -3.07422 0.05436 -0.02619 3.10239 0.00910 -3.12529 3.11813 -0.01626 0.01930 -3.13088 -3.10893 0.02408 -0.01610 3.13698 3.11827 -0.01183 0.00190 3.13199 -3.13111 -0.00101 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000012 0.007116 0.001605 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.909396e-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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 16 16 17 18 18 19 19 20 20 21 21 22 22 23 15 17 4 15 17 6 7 24 8 9 15 25 10 26 27 11 28 29 13 30 31 14 32 33 12 34 35 12 36 37 38 39 16 40 41 16 42 43 44 45 18 19 20 21 46 22 47 23 48 23 49 50 1.2654 1.2666 1.5118 1.4318 1.4279 1.5494 1.5452 1.1069 1.5645 1.5501 1.5315 1.1047 1.549 1.1049 1.1076 1.5493 1.1076 1.106 1.5458 1.1076 1.1079 1.5463 1.1069 1.1068 1.5482 1.107 1.11 1.5471 1.1097 1.107 1.1072 1.1093 1.5465 1.1073 1.1098 1.547 1.1101 1.1072 1.1072 1.1095 1.5036 1.4198 1.42 1.412 1.0952 1.4089 1.095 1.4141 1.0954 1.4167 1.0954 1.0957 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 15 3 3 3 6 6 7 8 8 8 9 9 15 4 4 4 10 10 26 4 4 4 11 11 28 5 5 5 13 13 30 5 5 5 14 14 32 6 6 6 12 12 34 7 7 7 12 12 36 10 10 10 11 11 38 8 8 8 16 16 40 9 9 9 16 16 42 1 1 3 13 13 13 14 14 44 2 2 3 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 17 17 6 7 24 7 24 24 9 15 25 15 25 25 10 26 27 26 27 27 11 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 12 34 35 34 35 35 12 36 37 36 37 37 11 38 39 38 39 39 16 40 41 40 41 41 16 42 43 42 43 43 3 5 5 14 44 45 44 45 45 3 18 18 19 20 20 21 46 46 22 47 47 23 48 48 23 49 49 22 50 50 116.7165 118.5504 124.5437 111.8797 112.4982 103.4252 111.8724 108.4456 108.2348 110.3431 107.024 107.5287 111.7641 109.0813 111.0014 110.2171 108.969 109.4493 110.2585 110.2034 107.6936 109.8579 109.7441 110.1473 110.2578 109.0888 107.7144 110.9478 108.3114 109.904 109.9072 110.2883 107.394 111.3462 109.6997 108.4245 109.9001 110.2443 107.1217 111.3852 109.5678 109.471 110.3532 109.1655 106.7841 111.2516 109.6247 109.4943 109.2749 110.264 106.8275 111.0677 110.1499 109.1923 110.1671 109.1555 107.0103 111.3745 109.4479 109.4624 110.3284 109.3374 106.7774 111.6242 109.3583 109.5901 109.2079 110.2168 106.7152 120.0165 120.4115 118.9818 110.9926 110.2133 109.1512 110.243 109.1908 106.9516 121.1148 120.6638 117.9333 122.0504 118.1746 119.5476 120.0578 119.9266 119.9896 120.253 118.5526 121.19 120.1571 119.7783 120.0633 120.0423 119.9661 119.9899 119.9238 120.0354 120.0376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 15 15 15 17 17 17 4 4 17 17 4 4 15 15 3 3 3 7 7 7 24 24 24 3 3 3 6 6 6 24 24 24 9 9 9 15 15 15 25 25 25 8 8 8 15 15 15 25 25 25 8 8 9 9 25 25 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 8 8 8 40 40 40 41 41 41 9 9 9 42 42 42 43 43 43 2 2 3 3 17 17 20 20 17 17 19 19 18 18 46 46 18 18 47 47 19 19 48 48 20 20 49 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 4 4 4 4 4 4 15 15 15 15 17 17 17 17 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 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 6 7 24 6 7 24 1 5 1 5 2 18 2 18 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 1 3 1 3 1 3 12 34 35 12 34 35 12 34 35 12 36 37 12 36 37 12 36 37 16 40 41 16 40 41 16 40 41 16 42 43 16 42 43 16 42 43 11 38 39 11 38 39 11 38 39 10 38 39 10 38 39 10 38 39 14 44 45 14 44 45 14 44 45 13 44 45 13 44 45 13 44 45 19 20 19 20 21 46 21 46 22 47 22 47 23 48 23 48 23 49 23 49 22 50 22 50 21 50 21 95.7475 -137.3211 -20.7655 -79.4796 47.4518 164.0075 19.7579 -151.471 -165.3329 23.4383 32.16 -141.7146 -142.663 43.4624 -176.1212 62.7635 -54.7659 56.61 -64.5052 177.9654 -62.6872 176.1975 58.6681 175.943 54.56 -63.8665 -57.1217 -178.5048 63.0688 62.2997 -59.0834 -177.5098 56.105 -64.6076 178.3459 177.9146 57.202 -59.8445 -62.7595 176.5279 59.4814 -55.7282 -177.6053 65.7231 -174.691 63.4319 -53.2397 62.1859 -59.6912 -176.3628 -71.049 100.1443 49.863 -138.9437 171.8897 -16.917 -55.2768 -177.6621 65.5476 65.0654 -57.32 -174.1102 -176.1819 61.4327 -55.3575 56.5151 -64.4625 178.6485 177.5897 56.6121 -60.2768 -64.3157 174.7067 57.8178 -56.3209 -178.5854 64.7062 63.4431 -58.8213 -175.5297 -178.3379 59.3976 -57.3107 55.6857 -65.2709 178.0741 177.4465 56.49 -60.165 -64.6995 174.344 57.689 55.5193 177.8559 -64.9065 177.451 -60.2124 57.0252 -65.4839 56.8527 174.0903 -56.1676 -178.4943 64.28 65.0149 -57.3117 -174.5375 -177.8541 59.8192 -57.4065 55.5801 178.0057 -64.8156 177.335 -60.2394 56.9393 -65.5202 56.9054 174.0841 -55.1155 -177.5238 65.2567 65.9286 -56.4797 -173.6992 -177.1437 60.4479 -56.7716 -146.6065 27.8874 27.297 -158.2091 175.0989 -3.0463 0.6785 -177.4667 -176.1313 3.1183 -1.4955 177.7541 0.5253 -179.063 178.6693 -0.919 1.1058 -179.3837 -178.1237 1.3868 -0.9218 179.7394 178.6654 -0.6734 0.1057 179.4445 -179.4046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.2194999999998 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2.170584 2.164094 4.459245 4.915731 2.782773 2.765889 3.336227 5.993612 6.340670 2.457654 6.669950 3.367168 4.449937 4.565730 5.766959 5.933681 6.897811 6.970718 0.000000 3.328329 3.506113 2.651654 4.108750 1.104719 4.672961 5.137471 2.170032 2.177814 6.185822 6.538926 6.922815 2.793465 2.807535 2.186015 3.366649 2.559650 2.442029 2.955679 3.062850 3.847513 3.919267 4.252456 4.461684 0.000000 4.455848 2.497870 2.798044 2.175932 4.729589 1.104942 2.833672 4.783085 6.206109 2.192139 3.406834 2.850166 6.060140 7.237759 3.877307 7.271120 3.018656 4.517952 5.463077 5.273134 6.818698 6.666453 7.337270 3.080039 4.676236 0.000000 3.400638 3.654931 2.743511 2.184124 4.039884 1.107599 3.515639 3.747863 5.427532 2.193423 3.983218 3.518440 5.144823 6.469680 3.172705 6.295847 3.609401 5.009172 5.708482 5.965419 7.095870 7.299249 7.791589 2.489752 4.376216 1.786500 0.000000 3.968895 3.577132 2.754690 2.184181 5.102128 3.519116 1.107600 6.100472 5.929469 3.993574 2.194367 3.517124 7.494273 7.360655 3.756051 8.079565 3.178090 3.879246 3.847496 5.091314 5.039781 6.046461 6.027358 2.489848 5.184449 3.837284 4.347445 0.000000 4.752924 2.460024 2.832762 2.188143 5.349623 2.839005 1.105975 6.111580 6.510155 3.394992 2.178089 2.823899 7.435516 7.771630 4.209199 8.307922 2.741914 3.814364 4.389361 4.715167 5.622018 5.884705 6.273469 3.086873 5.189334 2.661601 3.847414 1.787571 0.000000 2.738518 5.448365 3.796236 4.537419 2.182442 4.636338 6.028382 1.107562 2.813607 5.807165 6.956782 7.036590 2.186833 3.379819 2.674971 2.828550 4.665004 5.205901 5.451824 6.071956 6.470826 6.989030 7.167291 4.326826 3.076901 5.128920 3.772544 6.281646 6.481343 0.000000 3.390389 4.165269 3.216259 4.021515 2.203457 3.798270 5.454575 1.107914 3.518184 5.165255 6.472118 6.352189 2.191982 3.991891 2.722002 3.516263 3.691192 4.449628 5.146347 5.093794 6.251851 6.197936 6.709141 4.251852 2.500630 3.940735 2.985611 5.908955 5.629116 1.785446 0.000000 3.272664 5.390240 3.836582 5.148373 2.187452 6.182425 5.998099 3.518419 1.106932 7.496993 7.338981 8.110684 3.986366 2.186682 2.826453 3.515443 4.164892 3.537621 2.870629 4.384039 3.255932 4.634171 4.142672 5.048388 2.509247 6.501897 5.939813 5.613741 6.352728 3.823937 4.361977 0.000000 2.632868 6.050466 4.114325 5.160712 2.170778 5.970709 6.313267 2.821326 1.106780 7.160107 7.437353 8.033535 3.397844 2.190980 2.725426 2.849037 4.888510 4.758231 4.319350 5.724957 4.966505 6.215365 5.880346 4.795882 3.081085 6.499475 5.474810 6.097331 6.855666 2.625465 3.826294 1.780905 0.000000 5.510457 4.969699 4.710062 3.501537 6.521236 2.184816 3.993147 6.270329 7.885801 1.107018 3.514597 2.194266 7.619280 8.993814 5.469368 8.816860 5.362902 6.855266 7.584356 7.742310 8.986287 9.118505 9.675700 3.796277 6.771855 2.509113 2.536122 5.039196 4.215984 6.218803 5.440380 8.290676 7.874471 0.000000 4.401406 5.220762 4.192089 2.823763 5.991370 2.185753 3.412220 5.925900 7.140873 1.109960 2.832337 2.181157 7.412538 8.413041 4.709481 8.371552 5.215461 6.590654 7.002286 7.721544 8.402100 9.008022 9.310702 2.609019 6.464178 3.102398 2.497130 4.234257 4.083074 5.659877 5.358226 7.479222 6.941949 1.779647 0.000000 4.658502 5.188036 4.183006 2.807467 6.452480 3.398193 2.187796 7.005813 7.362492 2.829623 1.109703 2.181362 8.537153 8.833127 4.946320 9.245036 5.034836 6.100117 6.165730 7.325983 7.428338 8.417952 8.465503 2.581463 6.808356 4.083450 4.207995 2.508387 3.094433 6.871441 6.667796 7.305250 7.230623 3.841402 2.657843 0.000000 5.859633 4.929775 4.713026 3.493422 7.222764 3.993785 2.184066 7.902211 8.229396 3.514179 1.106954 2.192050 9.367466 9.648297 5.817304 10.162984 5.089691 6.083872 6.300063 7.102663 7.466615 8.160486 8.324353 3.776146 7.321260 4.236108 5.033470 2.528505 2.493890 7.985995 7.458386 8.049132 8.304310 4.359566 3.840915 1.779889 0.000000 6.318956 5.689401 5.447171 3.973237 7.753149 3.518459 3.516722 7.942612 8.955394 2.191819 2.191011 1.107224 9.413070 10.282050 6.407997 10.425975 6.043995 7.379784 7.854319 8.367267 9.181845 9.626564 9.994308 4.155363 7.980175 3.859783 4.359545 4.359991 3.831636 7.879554 7.287219 9.081388 8.912842 2.538422 2.500123 2.503820 2.533705 0.000000 6.098177 4.232626 4.624254 3.383429 7.015164 2.834656 2.825504 7.276785 8.343094 2.180987 2.179486 1.109262 8.651876 9.568051 5.831548 9.758705 4.850263 6.198934 6.904449 6.996511 8.203684 8.284755 8.824627 4.026083 7.013247 2.678926 3.850493 3.837667 2.642071 7.458782 6.529957 8.436895 8.516513 2.504327 3.093198 3.093050 2.503714 1.781856 0.000000 5.120725 6.409990 5.522372 6.468504 3.520650 6.280530 7.907720 2.180728 3.989560 7.558799 8.946432 8.830199 1.107310 3.512522 4.665799 2.192649 5.867064 6.189890 6.708212 6.544226 7.477454 7.316289 7.751754 6.543242 3.800597 6.413171 5.369673 8.246498 8.091936 2.510066 2.519778 5.034712 4.224448 7.725019 7.628854 9.051447 9.943098 9.721606 9.024223 0.000000 5.049239 5.383031 4.873435 6.091537 2.836976 6.114816 7.348142 2.182744 3.398384 7.574713 8.594119 8.629656 1.109767 2.832197 4.223917 2.181731 4.831840 4.869684 5.488326 4.982686 6.117881 5.654406 6.187518 6.379109 2.614639 6.044456 5.435952 7.596023 7.360658 3.099770 2.507814 4.219431 4.079143 7.854474 7.826251 8.847943 9.483186 9.630491 8.679655 1.779649 0.000000 5.002137 6.025882 5.149666 6.595838 2.838906 7.212083 7.610616 3.406532 2.182077 8.688219 9.015604 9.492999 2.834009 1.110131 4.271498 2.180759 5.076383 4.407922 4.372335 4.574773 4.493082 4.674840 4.634209 6.727803 2.637905 7.280158 6.761310 7.466097 7.722765 4.071864 4.238090 2.495113 3.101171 9.256145 8.826894 9.153986 9.780769 10.525417 9.639626 3.844640 2.665183 0.000000 5.031971 7.276662 5.906794 7.220327 3.513161 7.948995 8.291665 3.985326 2.182915 9.302629 9.588392 10.164567 3.511377 1.107232 4.724256 2.191602 6.185700 5.586504 5.186600 6.031097 5.256791 6.076490 5.704332 7.078893 3.818669 8.239537 7.424164 8.037671 8.614849 4.199140 5.036435 2.520929 2.510146 9.934076 9.232226 9.523253 10.391338 11.123854 10.486141 4.357068 3.843951 1.779160 0.000000 5.883741 7.533285 6.516687 7.754620 4.001587 8.006773 9.049509 3.514738 3.518335 9.383911 10.278514 10.489030 2.191057 2.191877 5.443288 1.107151 6.723336 6.474328 6.608607 6.690665 6.932242 6.994239 7.110673 7.749266 4.186512 8.165929 7.251046 9.097609 9.256640 3.840912 4.358353 4.354773 3.860435 9.754790 9.401200 10.321811 11.193114 11.442500 10.712611 2.537720 2.502395 2.498768 2.538241 0.000000 4.659892 7.335584 5.841050 6.891523 3.414405 7.196952 8.264157 2.829657 2.839315 8.434203 9.349637 9.593975 2.179144 2.180095 4.562632 1.109536 6.415125 6.386863 6.362068 6.967489 6.905024 7.451148 7.422203 6.664966 4.055015 7.582467 6.389107 8.298362 8.665493 2.652626 3.837835 3.846573 2.681543 8.863965 8.271042 9.231562 10.316769 10.467979 9.982485 2.501452 3.093190 3.092803 2.499705 1.781342 0.000000 3.315402 3.951373 2.682968 3.713520 3.297123 5.107356 3.902992 4.806465 3.473710 6.250239 5.310422 6.370215 5.799770 4.763356 2.726511 5.901422 2.783773 2.183305 1.095185 3.446682 2.176979 3.925110 3.441185 3.847567 3.257408 5.336272 5.379892 3.249899 4.181546 5.183407 5.134517 2.752864 3.930748 7.202443 6.394292 5.429057 5.776106 7.337526 6.610472 6.807188 5.829087 4.754997 5.255969 6.806411 6.270268 0.000000 6.000664 2.587469 4.043320 5.163812 4.438647 5.585717 5.380904 5.273178 5.372064 6.985072 6.827334 7.164841 5.674075 5.777619 4.754503 6.426155 2.678800 2.168377 3.437065 1.095029 3.921904 2.186749 3.447885 6.043301 3.410487 4.960223 5.826786 5.483715 4.748910 6.266733 5.017792 5.189530 6.347196 7.469065 7.698756 7.543277 7.222226 8.259219 6.757902 6.501279 4.945170 5.075048 6.657270 6.937371 7.308615 4.339295 0.000000 5.526196 5.752574 5.051831 6.185357 4.909081 7.529707 6.197434 6.458248 4.478496 8.715876 7.595680 8.733314 6.994067 5.235106 4.939571 6.696858 4.728013 3.444472 2.174867 3.922631 1.095380 3.443812 2.179765 6.344896 4.615023 7.616507 7.772236 5.422412 6.279674 6.948243 6.971944 3.416485 5.096952 9.647862 8.895024 7.743458 7.870206 9.696193 8.864796 8.094262 6.841117 4.937452 5.362980 7.341758 7.203949 2.503521 5.016943 0.000000 7.459019 4.935397 5.900782 7.169120 5.732173 7.879124 7.245716 6.804022 6.058171 9.277723 8.751671 9.355206 6.872031 6.149644 6.295046 7.140784 4.681380 3.445187 3.925599 2.174031 3.442983 1.095386 2.181306 7.888969 4.715966 7.375947 8.099826 7.019752 6.698923 7.783020 6.881685 5.559576 7.118945 9.868233 9.893804 9.374150 9.016665 10.438687 9.003132 7.820781 6.084189 5.218524 6.717425 7.435208 8.103911 5.020456 2.523213 4.348900 0.000000 7.269589 6.126835 6.274186 7.558492 5.919886 8.647098 7.559936 7.296698 5.682422 9.979169 9.057279 9.994742 7.457014 5.903038 6.362969 7.265636 5.429713 3.929328 3.441761 3.439792 2.179748 2.182097 1.095722 8.001812 5.203427 8.430032 8.876213 6.990241 7.297556 8.066003 7.685571 4.823337 6.595507 10.768183 10.378826 9.449499 9.278095 11.034350 9.870819 8.533210 6.944476 5.154896 6.112278 7.629581 8.057527 4.345484 4.355673 2.511283 2.512665 0.000000 0.3314826 0.1919167 0.1430416 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= 275 275 275 275 275 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 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= 18528 NPrTT= 93229 LenC2= 16418 LenP2D= 51087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 9.21D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 276 276 276 276 276 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -981.679187310175 -981.576604453366 0.102582856809 -982.047804129511 -0.471199676146 -982.026163152236 0.021640977276 -982.172378058622 -0.146214906386 -982.232837341305 -0.060459282683 -982.233240632190 -0.000403290885 -982.233861600342 -0.000620968152 -982.233868802116 -0.000007201774 -982.233993472331 -0.000124670215 -982.233998839745 -0.000005367414 -982.233995934506 0.000002905239 -982.233999698867 -0.000003764361 -982.233999845911 -0.000000147044 -982.233999850121 -0.000000004210 -982.233999850235 -0.000000000114 -982.233999850240 -0.000000000005 -982.233999850353 -0.000000000112 -982.233999850 18 9.779588976797e+02 -6.344814383445e+03 2.355116719268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264026 IEndB= 264026 NGot= 402653184 MDV= 402486739 LenX= 402486739 LenY= 402405642 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. -9.73386464e-01 -3.42188860e-01 3.65426187e-02 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 7 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 1 0.020046454 0.046075776 -0.051347914 0.037910035 -0.028803305 0.057533409 -0.000067883 -0.000674605 -0.003137462 -0.005921747 -0.000456634 -0.000330214 -0.003710586 -0.002564239 -0.006695447 -0.000199028 -0.000028026 0.007148627 -0.001454063 -0.003398558 -0.000651098 0.002756653 -0.003321513 0.007439569 0.001061237 0.001099383 -0.005769019 0.004177338 0.005358089 0.004864006 0.004833811 -0.004951090 -0.003790121 0.006858069 -0.000638265 0.000712165 -0.000897379 0.002073386 0.007575867 -0.004896903 0.003442330 -0.004449224 -0.014595742 -0.046908018 0.038482441 -0.006573470 0.002710198 0.002701203 -0.032706129 0.031667451 -0.049648300 0.007708716 0.006431852 0.003296863 0.004654954 0.002919872 -0.007857415 0.000852038 -0.001172651 0.009010817 -0.001106485 -0.003439709 -0.010199812 -0.005241532 -0.001836424 0.009078869 -0.009836374 -0.005973297 -0.003771382 -0.004726027 -0.009533139 0.009188704 0.004675248 0.007644013 0.002096212 0.001228264 0.001993005 -0.004901307 -0.001627837 0.002750938 -0.001418448 -0.001399078 0.000968953 -0.002437948 0.001176399 0.002539883 -0.000323253 -0.000258735 0.000932023 -0.001284178 0.000159299 -0.000241159 0.000319878 0.000239550 -0.000555062 0.000319392 -0.000432492 -0.001336311 0.001429991 0.000289312 0.000460652 0.000972799 0.000167619 0.000586195 -0.002315492 -0.000352048 0.001990611 -0.000476534 0.000474042 -0.000979536 -0.000278742 0.001559977 0.000464496 -0.000440091 -0.001440587 -0.000741638 0.000559316 0.000317053 0.000332027 0.000961030 -0.000440489 -0.001852973 -0.001465757 -0.000246419 -0.002209311 0.000961033 -0.000317962 0.000566100 -0.000493924 -0.001321398 0.000045742 0.000695290 0.001913714 0.000610475 -0.000514195 0.002026548 0.001433292 -0.001482192 0.001375044 0.000879017 0.002071875 -0.000559374 -0.001367562 -0.003768041 -0.002918839 -0.000964126 0.002811973 -0.003212768 -0.002028609 -0.000983819 0.057533409 0.011811450 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -982.249517451076 -982.249553182755 -0.000035731680 -982.249552787861 0.000000394894 -982.249553268614 -0.000000480753 -982.249553319484 -0.000000050871 -982.249553322145 -0.000000002661 -982.249553322744 -0.000000000599 -982.249553322717 0.000000000027 -982.249553322759 -0.000000000042 -982.249553323 9 9.771194487563e+02 -6.290109197015e+03 2.328273997669e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264026 IEndB= 264026 NGot= 402653184 MDV= 402486739 LenX= 402486739 LenY= 402405642 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.755238 -18.747773 -14.043962 -10.018161 -10.008778 -9.933890 -9.932438 -9.926171 -9.925939 -9.923773 -9.923053 -9.921992 -9.912316 -9.896054 -9.891595 -9.889248 -9.889107 -9.888349 -9.887895 -9.887118 -9.886046 -9.884444 -9.883225 -0.969567 -0.953434 -0.851173 -0.794489 -0.756655 -0.744555 -0.705563 -0.692357 -0.684890 -0.667565 -0.663960 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2.155420 2.476480 2.142754 2.267395 2.429711 2.308803 2.090439 2.086856 2.958958 1.944401 1.966657 1.995180 2.072007 2.135169 1.876175 2.560253 1.775372 2.100257 1.676683 1.999410 2.173626 2.387210 2.410081 2.502936 2.810326 2.895794 2.809536 2.870719 2.913887 2.903608 2.770355 2.736915 2.899193 2.930889 2.838991 3.081271 2.950200 2.975050 2.934253 2.902461 2.919569 2.927548 3.031893 3.046031 2.969770 2.945964 2.789879 2.731601 2.701684 2.657383 2.652935 2.636524 2.874522 2.904909 2.859385 2.705693 2.685160 2.789903 2.685355 2.683786 2.776074 2.753875 2.742477 2.751406 2.728251 2.761597 2.763545 3.003543 2.737483 2.868780 2.949163 2.908362 2.975055 2.929250 3.040176 3.987745 5.203725 5.243896 57.407776 57.411795 57.414752 57.416330 57.407991 57.408029 57.404026 57.412446 57.408677 57.412450 57.407116 57.389831 57.392986 57.363664 57.378845 57.373066 57.392365 57.389553 57.390156 57.381508 80.072181 105.843122 105.841215 9.771194487563D+02 PT15565S Thu Jan 4 17:12:49 2018 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 N 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 H -0.188334 -0.179869 -0.275512 -0.004003 -0.132899 -0.426622 -0.438755 -0.441957 -0.441426 -0.403989 -0.408586 -0.398555 -0.411064 -0.417137 0.141136 -0.389506 0.045245 0.332924 -0.372964 -0.378439 -0.233814 -0.235832 -0.229960 0.244500 0.258570 0.252641 0.200082 0.204606 0.229949 0.212808 0.220177 0.216039 0.219154 0.200007 0.196967 0.199311 0.200657 0.198668 0.200049 0.204625 0.202138 0.196510 0.202412 0.200573 0.196901 0.259579 0.260419 0.238343 0.237668 0.236565 0.00000 -9.93389 -9.93244 -9.92617 -9.92594 -9.92377 -9.92305 -9.92199 -9.91232 -9.89605 -9.89160 -9.88925 -9.88911 -9.88835 -9.88789 -9.88712 -9.88605 -9.88444 -9.88323 -0.96957 -0.95343 -0.85117 -0.79449 -0.75665 -0.74455 -0.70556 -0.69236 -0.68489 -0.66756 -0.66396 -0.66103 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-0.00127 -0.02231 0.00763 0.01631 0.02932 -0.03751 -0.00135 -0.01259 -0.00716 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 N 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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 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 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 N 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13252 0.85915 0.97382 0.85946 1.25225 1.10550 1.01931 0.40515 0.32109 0.30096 1.13253 0.85914 0.97316 0.87610 1.15542 1.20598 1.00995 0.35651 0.38409 0.27263 1.15928 0.83083 0.81654 0.79372 0.96201 0.99640 1.09929 0.13838 0.13689 0.32603 1.17439 0.81404 0.73148 0.58577 0.72167 0.92768 0.92956 -0.05879 0.08350 0.08038 1.17430 0.81400 0.72387 0.60639 0.85166 0.90320 0.87848 0.00332 0.11214 0.05049 1.17428 0.81419 0.72275 0.63704 0.86630 0.92006 0.87740 0.07481 0.18999 0.14403 1.17427 0.81419 0.72008 0.65126 0.86627 0.88024 0.92221 0.07785 0.14265 0.19723 1.17431 0.81416 0.72187 0.65329 0.88874 0.87300 0.88888 0.12956 0.14469 0.15781 1.17428 0.81419 0.72066 0.65070 0.85586 0.92753 0.87924 0.06116 0.20575 0.14977 1.17430 0.81424 0.72229 0.63132 0.85624 0.88137 0.91515 0.08013 0.13924 0.18445 1.17430 0.81423 0.72242 0.63104 0.85713 0.91280 0.88258 0.08811 0.18140 0.13603 1.17430 0.81428 0.72313 0.62660 0.89834 0.87781 0.87687 0.15280 0.12219 0.12515 1.17430 0.81424 0.72320 0.62586 0.85525 0.91449 0.88389 0.06778 0.19409 0.14850 1.17430 0.81425 0.72221 0.62730 0.87768 0.88530 0.89144 0.13590 0.13825 0.13916 1.17462 0.81382 0.79148 0.34045 0.89211 0.78324 0.77610 0.07823 0.11339 0.11277 1.17430 0.81429 0.72346 0.62190 0.89451 0.88338 0.87515 0.14338 0.14860 0.10672 1.17454 0.81384 0.78907 0.31895 0.86434 0.81192 0.80083 0.11496 0.12916 0.11856 1.17436 0.81386 0.75454 0.45012 0.85443 0.83616 0.91518 0.01966 0.12011 -0.23993 1.17439 0.81397 0.75421 0.56131 0.86307 0.82707 0.91825 0.15447 0.17189 0.10629 1.17440 0.81401 0.75478 0.56287 0.85665 0.80354 0.94566 0.09488 0.14497 0.21285 1.17441 0.81412 0.75502 0.53044 0.85322 0.81749 0.93611 0.08663 0.12269 0.15177 1.17441 0.81414 0.75494 0.53695 0.86392 0.82583 0.91617 0.12411 0.19704 0.01970 1.17444 0.81414 0.75841 0.53958 0.86719 0.81776 0.90917 0.17164 0.18131 -0.00741 0.50920 0.24369 0.51661 0.24133 0.51009 0.24415 0.51469 0.28901 0.51405 0.28460 0.51147 0.25461 0.51124 0.26024 0.51457 0.27843 0.51594 0.27086 0.51050 0.25857 0.51455 0.28586 0.51325 0.29095 0.51342 0.29094 0.51474 0.28481 0.51510 0.28681 0.51293 0.28963 0.51441 0.28060 0.51345 0.29102 0.51343 0.29109 0.51479 0.28462 0.51521 0.28496 0.51303 0.29193 0.51471 0.21326 0.51118 0.21677 0.51510 0.24868 0.51518 0.25107 0.51513 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 N 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 H -0.229200 -0.225500 -0.259363 0.010316 -0.117849 -0.420856 -0.446237 -0.446292 -0.439134 -0.398738 -0.400055 -0.391474 -0.401582 -0.405786 0.123782 -0.385702 0.063824 0.301509 -0.344928 -0.364629 -0.241896 -0.227231 -0.226241 0.247106 0.242055 0.245766 0.196300 0.201351 0.233922 0.228526 0.207007 0.213199 0.230927 0.199593 0.195805 0.195646 0.200457 0.198082 0.197436 0.204990 0.195527 0.195481 0.200595 0.199827 0.195034 0.272030 0.272050 0.236222 0.233750 0.234579 0.00000 -9.53866511e-01 -4.02615561e-01 -8.16399245e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4245 -1.0233 -0.2075 2.6398 -126.6823 -139.1637 -139.0896 6.1486 -0.5492 8.2186 8.2963 -4.1852 -4.1111 6.1486 -0.5492 8.2186 -4.4056 -32.5911 -10.8449 -43.4064 -27.8545 -9.6913 -20.8483 -20.7585 10.2976 5.1293 -6446.9464 -3384.7908 -1032.2410 181.3394 -44.8911 178.7069 -191.2742 -39.7667 -165.4599 -1531.0944 -1239.2139 -731.7370 -45.7545 -21.7806 67.9850 0 -982.2495533 3.831E-9 2.388E-5 6.168076,-3.1115941,-3.0564819,4.5713699,-0.4083211,6.1103263 C01 [X(C20H27N1O2)] -0.9538665 -0.4026156 -0.0816399 @ -0.000009745 -0.000067115 0.000041008 0.000040507 -0.000043524 0.000048049 -0.000012483 -0.000054702 0.000048163 -0.000001994 0.000017308 0.000045344 -0.000035773 -0.000056124 -0.000025162 0.000038846 -0.000006418 0.000011951 0.000015191 -0.000016787 -0.000033125 0.000047217 0.000031415 0.000034479 0.000019147 0.000011977 0.000032473 -0.000020201 -0.000007768 -0.000031306 0.000004812 -0.000028533 -0.000018363 0.000008985 0.000005399 -0.000002318 -0.000003571 0.000003501 0.000021353 -0.000005645 -0.000003316 -0.000001835 -0.000015740 0.000132442 -0.000094726 -0.000003183 -0.000000553 0.000006494 -0.000049844 0.000070024 -0.000047842 0.000024569 0.000027919 -0.000051187 -0.000030776 -0.000008831 0.000018304 -0.000018878 -0.000028720 0.000015974 0.000002474 0.000012310 0.000008447 -0.000000799 0.000010438 0.000005877 -0.000008969 -0.000005372 0.000007376 -0.000001729 -0.000004423 -0.000009517 0.000014134 -0.000003909 0.000012308 0.000005077 0.000000670 -0.000015334 -0.000000829 0.000000698 -0.000008589 -0.000005586 0.000004087 -0.000008461 -0.000001485 0.000003024 -0.000004860 -0.000006379 0.000001650 -0.000002069 0.000001451 -0.000013417 -0.000005596 -0.000003881 -0.000006047 0.000005191 -0.000007213 0.000001880 0.000002972 0.000000053 -0.000005754 -0.000004260 0.000009000 -0.000008028 -0.000008423 -0.000011389 0.000003773 -0.000012850 -0.000004853 0.000001318 -0.000008666 -0.000000251 -0.000005760 -0.000015981 -0.000000460 -0.000006117 -0.000010936 0.000013157 0.000002101 0.000003307 0.000009535 0.000000979 0.000004236 0.000002346 0.000006255 0.000013393 -0.000000106 0.000008603 0.000014621 0.000006642 0.000000413 0.000009786 0.000006911 0.000004682 0.000005095 -0.000002212 -0.000003762 -0.000007194 0.000010159 0.000009837 -0.000000601 -0.000010989 0.000003974 0.000003729 0.000002292 0.000000479 0.000006743 -0.000007543 0.000007823 0.000002530 286.2194999999998 AuxInfo=1/0/N:23,16,12,21,22,13,14,10,11,19,20,8,9,6,7,18,5,4,17,15,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,4.3,5.3,10.3,11.3,16.3,19.3,20.3,22.1,23.1/rA:50O1O1NCCCCCCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s4;s4;s5;s5;s6;s7;s10s11;s8;s9;s1s3s5;s13s14;s2s3;s17;s18;s18;s19;s20;s21s22;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000230215 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H27NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2194999999998 0 1 AuxInfo=1/0/N:23,16,12,21,22,13,14,10,11,19,20,8,9,6,7,18,5,4,17,15,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,4.3,5.3,10.3,11.3,16.3,19.3,20.3,22.1,23.1/rA:50O1O1NCCCCCCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s4;s4;s5;s5;s6;s7;s10s11;s8;s9;s1s3s5;s13s14;s2s3;s17;s18;s18;s19;s20;s21s22;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2656.inp" -scrdir="/scratch/" chk=000230215-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000230215 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 14 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 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 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 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| 0.000690 0.000142 0.075920 0.024395 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.866727e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2002.4662255025 284 660 284 85 85 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 0 286.2194999999998 AuxInfo=1/0/N:23,16,12,21,22,13,14,10,11,19,20,8,9,6,7,18,5,4,17,15,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,4.3,5.3,10.3,11.3,16.3,19.3,20.3,22.1,23.1/rA:50O1O1NCCCCCCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s4;s4;s5;s5;s6;s7;s10s11;s8;s9;s1s3s5;s13s14;s2s3;s17;s18;s18;s19;s20;s21s22;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.663714 0.000000 2.337517 2.347844 0.000000 2.787702 2.892962 1.511825 0.000000 2.430824 4.066718 2.553521 3.865251 0.000000 3.694680 3.148236 2.536191 1.549439 4.472767 0.000000 4.010319 3.098931 2.541842 1.545174 5.071291 2.563623 0.000000 3.047275 4.722033 3.415626 4.410164 1.564469 4.513705 5.832690 0.000000 2.963632 5.398687 3.768366 5.045230 1.550110 5.854138 6.132451 2.556665 0.000000 4.680438 4.441755 3.893924 2.541435 5.895756 1.548975 2.992064 5.869217 7.188927 0.000000 4.921334 4.411654 3.893163 2.532605 6.353964 2.988551 1.549255 6.925099 7.408763 2.551979 0.000000 5.494169 4.592286 4.402179 2.970104 6.755380 2.558386 2.555617 7.007781 7.995806 1.548250 1.547083 0.000000 4.462820 5.730839 4.777159 5.890574 2.562502 5.934307 7.260616 1.545836 2.985085 7.312824 8.415565 8.464543 0.000000 4.404739 6.306858 5.039346 6.381782 2.557123 7.008121 7.507349 2.984204 1.546303 8.407860 8.820000 9.299851 2.549361 0.000000 1.265424 3.602390 1.431776 2.506371 1.531515 3.397088 3.728658 2.489191 2.551253 4.690251 4.927103 5.445276 3.877624 3.919643 0.000000 4.779098 6.739164 5.523371 6.724909 2.999602 7.035380 8.037148 2.554206 2.558797 8.391690 9.237765 9.484080 1.546525 1.547023 4.384938 0.000000 3.652429 1.266559 1.427942 2.527479 3.031216 3.265630 2.991467 3.981898 4.245295 4.665443 4.479017 4.943332 5.056877 5.274047 2.531324 5.864031 0.000000 4.226590 2.409845 2.512225 3.801004 3.153981 4.736466 4.065213 4.436290 3.925575 6.114823 5.613099 6.295042 5.219342 4.803879 3.090194 5.716136 1.503575 0.000000 4.042398 3.640272 2.983721 4.208040 3.352082 5.443787 4.375964 4.866263 3.602498 6.712016 5.880068 6.828062 5.662554 4.633658 3.174551 5.812452 2.557800 1.419817 0.000000 5.531480 2.880166 3.764760 5.011193 4.038903 5.717051 5.197820 5.143590 4.746912 7.122960 6.717500 7.271577 5.599474 5.250293 4.330462 6.125696 2.508641 1.419987 2.453719 0.000000 5.234912 4.805620 4.386965 5.612918 4.329646 6.848331 5.673712 5.851486 4.188995 8.114953 7.153354 8.167963 6.384806 4.920652 4.436006 6.287633 3.844057 2.453174 1.412037 2.827399 0.000000 6.446846 4.260717 4.947789 6.236162 4.869491 7.065172 6.331940 6.071739 5.193226 8.456889 7.859232 8.544226 6.314474 5.490084 5.317183 6.562645 3.810578 2.452974 2.830215 1.408858 2.450543 0.000000 6.323489 5.058165 5.200295 6.490250 4.994132 7.554636 6.535957 6.385760 4.947491 8.895843 8.052298 8.943382 6.677724 5.334686 5.362367 6.638896 4.334301 2.833606 2.449420 2.447491 1.414075 1.416657 0.000000 2.201701 3.937757 2.070756 1.106942 3.953430 2.170584 2.164094 4.459244 4.915730 2.782773 2.765888 3.336227 5.993612 6.340670 2.457654 6.669950 3.367168 4.449938 4.565729 5.766959 5.933680 6.897811 6.970718 0.000000 3.328329 3.506113 2.651654 4.108750 1.104719 4.672961 5.137472 2.170032 2.177813 6.185822 6.538926 6.922816 2.793465 2.807536 2.186015 3.366649 2.559650 2.442029 2.955679 3.062850 3.847513 3.919267 4.252456 4.461685 0.000000 4.455848 2.497870 2.798044 2.175932 4.729589 1.104943 2.833672 4.783085 6.206108 2.192140 3.406834 2.850166 6.060140 7.237759 3.877307 7.271120 3.018655 4.517952 5.463076 5.273134 6.818697 6.666453 7.337270 3.080038 4.676236 0.000000 3.400638 3.654932 2.743511 2.184124 4.039885 1.107599 3.515639 3.747862 5.427532 2.193423 3.983218 3.518440 5.144823 6.469681 3.172705 6.295847 3.609400 5.009173 5.708481 5.965420 7.095870 7.299249 7.791590 2.489752 4.376217 1.786500 0.000000 3.968895 3.577132 2.754691 2.184182 5.102128 3.519116 1.107599 6.100471 5.929469 3.993575 2.194367 3.517124 7.494273 7.360655 3.756051 8.079565 3.178090 3.879247 3.847496 5.091315 5.039780 6.046461 6.027358 2.489848 5.184449 3.837284 4.347445 0.000000 4.752924 2.460024 2.832762 2.188143 5.349624 2.839005 1.105976 6.111579 6.510155 3.394993 2.178089 2.823898 7.435516 7.771631 4.209200 8.307923 2.741914 3.814365 4.389361 4.715168 5.622018 5.884705 6.273470 3.086874 5.189334 2.661600 3.847414 1.787572 0.000000 2.738517 5.448364 3.796236 4.537419 2.182441 4.636337 6.028382 1.107562 2.813607 5.807165 6.956782 7.036590 2.186833 3.379819 2.674971 2.828550 4.665003 5.205901 5.451823 6.071955 6.470826 6.989030 7.167291 4.326826 3.076901 5.128920 3.772544 6.281645 6.481343 0.000000 3.390388 4.165269 3.216258 4.021514 2.203457 3.798270 5.454575 1.107914 3.518183 5.165255 6.472117 6.352189 2.191982 3.991891 2.722002 3.516263 3.691192 4.449628 5.146346 5.093793 6.251850 6.197936 6.709141 4.251852 2.500629 3.940735 2.985612 5.908954 5.629116 1.785446 0.000000 3.272664 5.390240 3.836582 5.148373 2.187452 6.182425 5.998099 3.518419 1.106931 7.496994 7.338981 8.110684 3.986366 2.186682 2.826453 3.515443 4.164893 3.537621 2.870630 4.384039 3.255932 4.634171 4.142672 5.048388 2.509248 6.501897 5.939814 5.613742 6.352729 3.823937 4.361976 0.000000 2.632868 6.050466 4.114325 5.160711 2.170777 5.970708 6.313266 2.821326 1.106780 7.160107 7.437352 8.033535 3.397844 2.190980 2.725425 2.849037 4.888509 4.758231 4.319350 5.724956 4.966504 6.215365 5.880346 4.795882 3.081085 6.499474 5.474810 6.097330 6.855666 2.625465 3.826294 1.780905 0.000000 5.510457 4.969699 4.710062 3.501537 6.521236 2.184817 3.993147 6.270329 7.885800 1.107018 3.514597 2.194266 7.619280 8.993814 5.469368 8.816860 5.362902 6.855267 7.584355 7.742310 8.986286 9.118505 9.675700 3.796277 6.771855 2.509113 2.536121 5.039196 4.215984 6.218803 5.440380 8.290676 7.874470 0.000000 4.401406 5.220763 4.192089 2.823764 5.991371 2.185754 3.412221 5.925900 7.140873 1.109960 2.832337 2.181157 7.412538 8.413041 4.709482 8.371553 5.215461 6.590655 7.002285 7.721544 8.402100 9.008022 9.310702 2.609019 6.464178 3.102398 2.497130 4.234257 4.083074 5.659877 5.358226 7.479222 6.941948 1.779646 0.000000 4.658503 5.188036 4.183006 2.807467 6.452481 3.398193 2.187796 7.005812 7.362491 2.829623 1.109702 2.181362 8.537153 8.833127 4.946320 9.245036 5.034835 6.100117 6.165729 7.325983 7.428337 8.417952 8.465502 2.581463 6.808356 4.083449 4.207995 2.508386 3.094433 6.871441 6.667796 7.305250 7.230623 3.841402 2.657843 0.000000 5.859633 4.929775 4.713027 3.493423 7.222765 3.993784 2.184066 7.902210 8.229395 3.514180 1.106954 2.192050 9.367466 9.648298 5.817304 10.162984 5.089691 6.083872 6.300063 7.102663 7.466614 8.160486 8.324353 3.776146 7.321260 4.236107 5.033470 2.528505 2.493890 7.985994 7.458386 8.049132 8.304310 4.359566 3.840915 1.779888 0.000000 6.318955 5.689402 5.447171 3.973237 7.753149 3.518459 3.516722 7.942611 8.955394 2.191818 2.191011 1.107223 9.413070 10.282050 6.407997 10.425975 6.043995 7.379785 7.854318 8.367268 9.181844 9.626564 9.994308 4.155363 7.980175 3.859783 4.359544 4.359991 3.831636 7.879554 7.287219 9.081388 8.912841 2.538421 2.500122 2.503820 2.533705 0.000000 6.098178 4.232627 4.624254 3.383429 7.015164 2.834657 2.825504 7.276785 8.343094 2.180988 2.179487 1.109262 8.651876 9.568052 5.831549 9.758705 4.850263 6.198935 6.904448 6.996512 8.203683 8.284756 8.824627 4.026084 7.013248 2.678926 3.850493 3.837667 2.642071 7.458782 6.529957 8.436895 8.516513 2.504327 3.093198 3.093051 2.503714 1.781857 0.000000 5.120725 6.409990 5.522372 6.468504 3.520650 6.280531 7.907720 2.180729 3.989560 7.558800 8.946432 8.830200 1.107310 3.512522 4.665799 2.192649 5.867065 6.189890 6.708212 6.544227 7.477454 7.316289 7.751754 6.543243 3.800597 6.413171 5.369673 8.246498 8.091936 2.510067 2.519778 5.034712 4.224448 7.725019 7.628854 9.051447 9.943098 9.721606 9.024224 0.000000 5.049239 5.383031 4.873435 6.091537 2.836976 6.114817 7.348143 2.182745 3.398384 7.574714 8.594119 8.629657 1.109768 2.832197 4.223917 2.181731 4.831841 4.869684 5.488326 4.982686 6.117881 5.654407 6.187519 6.379110 2.614640 6.044457 5.435953 7.596023 7.360659 3.099770 2.507814 4.219431 4.079143 7.854475 7.826251 8.847943 9.483187 9.630492 8.679655 1.779649 0.000000 5.002137 6.025881 5.149666 6.595837 2.838906 7.212083 7.610616 3.406533 2.182077 8.688219 9.015604 9.492999 2.834009 1.110132 4.271497 2.180759 5.076383 4.407921 4.372334 4.574773 4.493082 4.674839 4.634209 6.727802 2.637905 7.280158 6.761310 7.466097 7.722765 4.071864 4.238089 2.495112 3.101171 9.256145 8.826894 9.153986 9.780769 10.525417 9.639626 3.844640 2.665183 0.000000 5.031970 7.276661 5.906793 7.220327 3.513160 7.948994 8.291665 3.985326 2.182915 9.302629 9.588391 10.164567 3.511377 1.107232 4.724255 2.191602 6.185700 5.586503 5.186599 6.031097 5.256791 6.076490 5.704332 7.078893 3.818669 8.239537 7.424164 8.037670 8.614849 4.199140 5.036434 2.520928 2.510145 9.934075 9.232226 9.523253 10.391337 11.123853 10.486140 4.357069 3.843951 1.779160 0.000000 5.883740 7.533284 6.516686 7.754619 4.001587 8.006772 9.049509 3.514739 3.518335 9.383911 10.278513 10.489030 2.191057 2.191876 5.443288 1.107150 6.723336 6.474328 6.608607 6.690665 6.932241 6.994238 7.110673 7.749266 4.186511 8.165928 7.251046 9.097608 9.256640 3.840912 4.358352 4.354772 3.860435 9.754790 9.401200 10.321811 11.193114 11.442500 10.712611 2.537720 2.502395 2.498768 2.538241 0.000000 4.659891 7.335585 5.841050 6.891523 3.414405 7.196952 8.264158 2.829658 2.839315 8.434204 9.349637 9.593976 2.179144 2.180095 4.562632 1.109536 6.415126 6.386864 6.362068 6.967489 6.905024 7.451148 7.422203 6.664966 4.055015 7.582467 6.389107 8.298362 8.665494 2.652627 3.837836 3.846573 2.681543 8.863966 8.271043 9.231562 10.316770 10.467979 9.982485 2.501453 3.093191 3.092804 2.499705 1.781342 0.000000 3.315403 3.951373 2.682968 3.713520 3.297123 5.107356 3.902992 4.806465 3.473709 6.250240 5.310422 6.370216 5.799770 4.763356 2.726511 5.901422 2.783773 2.183306 1.095185 3.446682 2.176977 3.925110 3.441184 3.847568 3.257408 5.336272 5.379892 3.249900 4.181547 5.183407 5.134517 2.752865 3.930748 7.202443 6.394292 5.429057 5.776106 7.337526 6.610472 6.807188 5.829088 4.754996 5.255968 6.806411 6.270269 0.000000 6.000664 2.587469 4.043320 5.163813 4.438647 5.585718 5.380904 5.273179 5.372064 6.985073 6.827334 7.164842 5.674076 5.777620 4.754503 6.426156 2.678801 2.168377 3.437065 1.095029 3.921903 2.186749 3.447885 6.043302 3.410487 4.960223 5.826787 5.483715 4.748911 6.266733 5.017792 5.189530 6.347196 7.469066 7.698757 7.543277 7.222227 8.259220 6.757902 6.501280 4.945170 5.075048 6.657270 6.937371 7.308616 4.339295 0.000000 5.526196 5.752574 5.051832 6.185357 4.909082 7.529707 6.197435 6.458248 4.478496 8.715877 7.595680 8.733314 6.994067 5.235107 4.939571 6.696858 4.728014 3.444473 2.174868 3.922632 1.095380 3.443813 2.179765 6.344897 4.615024 7.616507 7.772236 5.422413 6.279675 6.948243 6.971944 3.416485 5.096952 9.647863 8.895025 7.743459 7.870206 9.696193 8.864797 8.094263 6.841118 4.937452 5.362979 7.341758 7.203949 2.503521 5.016943 0.000000 7.459019 4.935397 5.900782 7.169120 5.732174 7.879124 7.245716 6.804023 6.058171 9.277724 8.751672 9.355206 6.872032 6.149645 6.295046 7.140785 4.681381 3.445187 3.925599 2.174031 3.442983 1.095387 2.181307 7.888969 4.715966 7.375947 8.099827 7.019753 6.698924 7.783020 6.881685 5.559577 7.118945 9.868233 9.893805 9.374150 9.016666 10.438688 9.003133 7.820781 6.084190 5.218524 6.717425 7.435208 8.103912 5.020456 2.523213 4.348900 0.000000 7.269589 6.126835 6.274186 7.558493 5.919886 8.647098 7.559936 7.296699 5.682422 9.979170 9.057279 9.994743 7.457015 5.903039 6.362969 7.265637 5.429714 3.929329 3.441762 3.439792 2.179749 2.182098 1.095722 8.001812 5.203428 8.430032 8.876214 6.990242 7.297557 8.066004 7.685571 4.823338 6.595507 10.768184 10.378826 9.449499 9.278096 11.034350 9.870820 8.533211 6.944477 5.154896 6.112278 7.629581 8.057528 4.345484 4.355673 2.511283 2.512666 0.000000 C20H27NO2 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 0 286.2194999999998 AuxInfo=1/0/N:23,16,12,21,22,13,14,10,11,19,20,8,9,6,7,18,5,4,17,15,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,4.3,5.3,10.3,11.3,16.3,19.3,20.3,22.1,23.1/rA:50O1O1NCCCCCCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s4;s4;s5;s5;s6;s7;s10s11;s8;s9;s1s3s5;s13s14;s2s3;s17;s18;s18;s19;s20;s21s22;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3314826 0.1919167 0.1430416 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= 18528 NPrTT= 93229 LenC2= 16418 LenP2D= 51087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 9.21D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 276 276 276 276 276 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -981.699530923305 -981.480832977416 0.218697945889 -982.020450629916 -0.539617652501 -982.102161601855 -0.081710971938 -982.240881844230 -0.138720242376 -982.247837579385 -0.006955735155 -982.248973073736 -0.001135494351 -982.249266235187 -0.000293161451 -982.249293645113 -0.000027409926 -982.249406871315 -0.000113226201 -982.249412130515 -0.000005259200 -982.249410053118 0.000002077397 -982.249413139071 -0.000003085952 -982.249413229168 -0.000000090097 -982.249413236281 -0.000000007113 -982.249413236576 -0.000000000295 -982.249413236590 -0.000000000014 -982.249413236611 -0.000000000020 -982.249413237 18 9.771199629581e+02 -6.290109722445e+03 2.328274120747e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264502 IEndB= 264502 NGot= 402653184 MDV= 402486263 LenX= 402486263 LenY= 402405166 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652396 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 3.36D+02 8.56D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 8.89D+01 1.85D+00. 150 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 2.38D-01 5.13D-02. 150 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 5.13D-05 5.15D-04. 79 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 9.21D-09 7.51D-06. 4 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 1.42D-12 7.43D-08. 3 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 1.34D-15 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 686 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.100 26.047 218.457 -6.605 4.748 194.005 383.388 62.987 366.194 -29.965 49.396 429.667 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10052.200S Thu Jan 4 17:55:03 2018 -18.75526 -18.74777 -14.04396 -10.01816 -10.00877 -9.93389 -9.93244 -9.92618 -9.92594 -9.92378 -9.92307 -9.92200 -9.91230 -9.89604 -9.89158 -9.88923 -9.88909 -9.88833 -9.88789 -9.88711 -9.88604 -9.88444 -9.88323 -0.96957 -0.95344 -0.85117 -0.79449 -0.75663 -0.74455 -0.70557 -0.69236 -0.68489 -0.66757 -0.66396 -0.66103 -0.60446 -0.58051 -0.56543 -0.55143 -0.54651 -0.54260 -0.53729 -0.50083 -0.49591 -0.48796 -0.45958 -0.44880 -0.43527 -0.42245 -0.41830 -0.40932 -0.40207 -0.39455 -0.38965 -0.38789 -0.38585 -0.38377 -0.37830 -0.37360 -0.36579 -0.35490 -0.35052 -0.33943 -0.33913 -0.33183 -0.32925 -0.32743 -0.32321 -0.31578 -0.31002 -0.30253 -0.29866 -0.29733 -0.29190 -0.27552 -0.27528 -0.27034 -0.26364 -0.26207 -0.25851 -0.24393 -0.24212 -0.22621 -0.21736 -0.20756 -0.09717 -0.05919 -0.04435 -0.00958 0.07208 0.08257 0.08428 0.08987 0.09542 0.10251 0.10466 0.10713 0.11155 0.11442 0.11462 0.12141 0.12307 0.12573 0.13154 0.13591 0.13940 0.14303 0.14573 0.15159 0.15540 0.16238 0.16798 0.17150 0.17554 0.18291 0.18725 0.18944 0.19420 0.19541 0.19826 0.20026 0.20248 0.20520 0.20577 0.20933 0.21329 0.21572 0.22195 0.22309 0.22818 0.23000 0.23390 0.23647 0.23722 0.24368 0.25889 0.26391 0.27389 0.28190 0.28637 0.28848 0.29364 0.29843 0.30618 0.30958 0.31236 0.31764 0.31898 0.32704 0.33029 0.33925 0.34104 0.35023 0.35183 0.35863 0.36256 0.36902 0.37417 0.37648 0.38008 0.38264 0.38930 0.39271 0.39484 0.40345 0.41062 0.41629 0.42337 0.43378 0.44174 0.44480 0.45048 0.45756 0.46573 0.46662 0.47352 0.47999 0.48337 0.49061 0.49287 0.50196 0.50751 0.51626 0.53071 0.53581 0.54264 0.55073 0.56083 0.56969 0.59338 0.59696 0.61019 0.62545 0.65052 0.65673 0.67143 0.68766 0.69674 0.70538 0.71340 0.72470 0.73083 0.74862 0.76549 0.78084 0.81354 0.81514 0.83473 0.86868 0.87777 0.88674 0.89501 0.90460 0.91746 0.93253 0.94208 0.94822 0.95798 0.96203 0.97111 0.97362 0.98749 0.99140 1.01013 1.02099 1.03091 1.04707 1.06719 1.07361 1.09188 1.10496 1.11512 1.11606 1.12106 1.13179 1.14112 1.14667 1.15721 1.16894 1.17214 1.18420 1.18897 1.20710 1.21820 1.22081 1.24173 1.24386 1.25358 1.28563 1.30886 1.34672 1.35618 1.40162 1.41088 1.45622 1.46353 1.50184 1.53863 1.61702 1.70996 1.77004 22.30280 22.43179 22.48526 22.50795 22.53721 22.54556 22.57645 22.60538 22.60914 22.61319 22.62749 22.65297 22.66819 22.67190 22.67618 22.68090 22.69087 22.69471 22.71020 22.76369 31.56584 41.56272 41.58024 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 N 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 H -0.229203 -0.225579 -0.259503 0.010225 -0.117234 -0.421309 -0.445850 -0.446090 -0.439469 -0.398506 -0.400534 -0.391357 -0.401678 -0.405349 0.123518 -0.385782 0.064131 0.301584 -0.344956 -0.364691 -0.241914 -0.227300 -0.226170 0.247076 0.241913 0.245909 0.196400 0.201307 0.233846 0.228453 0.206953 0.213235 0.230914 0.199544 0.195746 0.195758 0.200546 0.198076 0.197415 0.205003 0.195512 0.195356 0.200527 0.199804 0.195011 0.272099 0.272065 0.236230 0.233776 0.234544 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 O O N C C C C C C C C C C C C C C C C C C C C -0.229203 -0.225579 -0.259503 0.257301 0.124680 0.021000 -0.010697 -0.010684 0.004680 -0.003216 -0.004230 0.004134 -0.001163 -0.009467 0.123518 0.009033 0.064131 0.301584 -0.072858 -0.092627 -0.005684 0.006476 0.008373 0.00000 9.27798081e-01 4.66855457e-01 7.36918687e-03 2.53099901e+02 2.60473291e+01 2.18457268e+02 -6.60471792e+00 4.74755730e+00 1.94004534e+02 -19.3375 -13.9673 -0.0008 -0.0006 -0.0004 4.8183 18.8962 22.2981 35.3375 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 13.2084 19.6701 35.1701 51.1670 57.5552 65.0103 83.3183 102.6172 136.9439 170.1643 181.8722 192.3820 204.9225 210.0085 223.0862 226.9320 273.7930 288.8835 334.2516 347.2236 371.9845 402.6684 409.0369 429.2734 430.8464 443.5380 453.3423 461.6112 479.8593 504.8725 535.2607 606.7544 613.9689 669.6107 701.4196 710.3056 718.4559 745.7327 777.8146 788.0781 793.3232 797.0500 810.3621 841.4579 846.3009 863.3072 879.5173 889.9665 892.5885 900.0074 910.0220 920.8409 923.8879 945.5451 959.7695 989.1164 990.5167 1005.3118 1005.8880 1019.5877 1027.8925 1043.8824 1044.9650 1053.8064 1063.0219 1070.8358 1079.7424 1084.3480 1110.3884 1110.7586 1116.9734 1138.5917 1151.3574 1174.1718 1174.8311 1180.7157 1190.4340 1199.7012 1239.0092 1250.7996 1252.3855 1258.9566 1265.4467 1266.6456 1270.3673 1292.1986 1309.3264 1312.3900 1316.9140 1319.3681 1333.6502 1334.3667 1335.5399 1339.1389 1342.0366 1345.7149 1346.5052 1349.5169 1356.5949 1372.0550 1383.7821 1434.8392 1460.2151 1461.6130 1464.0062 1464.4039 1465.5120 1468.6998 1469.6117 1475.0750 1476.5302 1477.3580 1483.6538 1546.1047 1585.3769 1596.7941 1607.4023 2963.7101 2966.0898 2967.1377 2969.4615 2969.9099 2973.1913 2978.7837 2986.7102 2987.1732 2990.3646 3010.9987 3018.7472 3026.1260 3029.0801 3029.2426 3031.4756 3037.2424 3040.3780 3044.0342 3055.6548 3055.9498 3066.8349 3129.8297 3138.9721 3149.6672 3158.8339 3170.0732 3.3488 3.9370 5.0600 3.3484 4.0474 3.7352 4.8265 3.5801 5.7624 3.5539 4.2060 4.7887 3.1954 3.0732 1.9895 2.0399 3.4695 4.0794 1.9186 2.3147 3.6579 4.3320 3.1056 3.0736 3.4208 3.5666 4.5278 2.7715 2.0240 1.6728 3.8569 4.2485 6.2642 5.9073 2.5803 5.2918 2.4648 3.6723 2.2764 1.4910 1.5145 2.3622 2.7647 2.1360 2.1677 1.2460 1.6472 1.9519 1.6105 1.8569 3.2237 1.9022 1.6309 1.4658 2.8042 5.4172 1.4245 1.3301 2.7089 2.7217 2.2166 1.5945 1.8165 1.5906 1.1685 1.3272 1.2876 1.5855 2.2896 2.7154 2.7735 2.8879 2.6919 1.3160 1.4545 1.5445 1.2480 1.6409 1.4073 1.3402 1.3265 1.3117 1.2710 1.4460 2.6511 1.2011 1.3282 1.3651 1.3237 1.3796 1.3862 1.3744 1.3658 1.4847 1.4443 1.4908 1.5473 1.3723 1.4986 1.4911 8.9046 2.2387 1.0860 1.0860 1.0871 1.0871 1.0890 1.0846 1.0861 1.1088 1.8205 1.1975 1.0925 10.1497 6.7030 8.1899 6.1079 1.0634 1.0617 1.0624 1.0626 1.0613 1.0635 1.0605 1.0609 1.0612 1.0632 1.0845 1.0857 1.0979 1.0942 1.0990 1.0949 1.1025 1.1035 1.1034 1.1020 1.1008 1.0999 1.0852 1.0881 1.0925 1.0964 1.1013 0.0003 0.0009 0.0037 0.0052 0.0079 0.0093 0.0197 0.0222 0.0637 0.0606 0.0820 0.1044 0.0791 0.0799 0.0583 0.0619 0.1532 0.2006 0.1263 0.1644 0.2982 0.4138 0.3061 0.3337 0.3741 0.4134 0.5483 0.3479 0.2746 0.2512 0.6511 0.9215 1.3913 1.5606 0.7480 1.5730 0.7496 1.2032 0.8114 0.5456 0.5616 0.8842 1.0697 0.8911 0.9148 0.5472 0.7507 0.9109 0.7560 0.8862 1.5729 0.9503 0.8202 0.7721 1.5219 3.1226 0.8234 0.7920 1.6149 1.6670 1.3799 1.0237 1.1686 1.0407 0.7780 0.8967 0.8844 1.0984 1.6632 1.9739 2.0388 2.2058 2.1024 1.0690 1.1828 1.2686 1.0420 1.3914 1.2728 1.2354 1.2258 1.2249 1.1992 1.3668 2.5208 1.1816 1.3416 1.3853 1.3526 1.4149 1.4526 1.4418 1.4353 1.5687 1.5326 1.5907 1.6529 1.4725 1.6250 1.6539 10.0462 2.7156 1.3643 1.3669 1.3728 1.3735 1.3780 1.3784 1.3821 1.4215 2.3384 1.5399 1.4169 14.2950 9.9262 12.3035 9.2981 5.5031 5.5034 5.5106 5.5207 5.5155 5.5392 5.5440 5.5758 5.5789 5.6018 5.7927 5.8293 5.9237 5.9150 5.9420 5.9286 5.9925 6.0099 6.0240 6.0625 6.0571 6.0951 6.2630 6.3166 6.3854 6.4458 6.5209 0.2124 1.5612 0.9769 0.5401 0.2634 0.9929 0.2798 0.0391 6.7831 2.6651 1.6730 1.8887 0.7268 1.2378 0.1328 0.0330 3.7515 3.8305 0.9883 2.2975 1.4306 3.3894 0.2481 0.5874 10.5656 2.2307 1.0764 1.5157 1.0261 0.5653 5.0766 6.3283 0.2151 24.4426 29.7481 36.7660 30.3700 2.9693 2.5293 0.3966 4.7618 40.5671 3.9520 3.1270 4.0694 1.5523 2.8202 7.0062 11.3646 27.1702 24.2229 2.9031 0.3174 3.3153 25.9318 0.8864 2.0181 0.8987 16.6384 24.6210 16.6834 2.8666 0.4573 3.7845 1.7631 2.2764 4.4347 18.2014 3.7501 5.3758 90.6654 5.0189 91.2191 38.9567 46.7322 48.9528 28.3019 1.6424 29.5443 26.8364 4.6924 3.3609 3.3809 23.3485 200.9034 18.3139 2.7915 29.2228 1.8767 31.3133 33.2545 1.3501 10.0446 0.8929 0.3334 15.5929 14.3209 4.2669 5.7363 31.0013 1.8315 11.7493 6.4703 2.3519 7.1192 10.6425 7.9832 20.4244 6.3095 16.1922 1.6743 8.5915 3.9809 258.2953 41.1857 49.7166 3.2461 24.8711 34.0859 31.3833 38.7623 33.9929 37.8800 25.9237 6.9411 59.6837 19.2865 21.6015 10.7130 63.6619 61.5240 71.7941 55.9770 23.5641 39.7735 6.7304 9.0384 105.5024 39.7046 0.1348 4.8784 14.6676 14.5743 19.7765 8 8 7 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 1 -0.01 -0.06 0.06 0.00 -0.01 0.03 -0.01 -0.04 0.04 -0.01 -0.01 0.01 -0.02 -0.04 0.06 -0.06 0.03 0.02 0.03 0.01 -0.02 0.05 -0.13 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