Gaussian 09 GINC-KIMIK2033 CBGUSER 000180224 EM64L-G09RevD.01 6-Oct-2017 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 334.29309999999975 0 1 AuxInfo=1/0/N:19,15,16,14,22,23,24,13,20,12,10,25,21,17,18,11,9,7,8,6,4,5,2,3,1/E:(2,3)(5,6,7)/CRV:9.3,12.3,13.3,14.3,15.3,21.1/rA:56SiOOO1ONCCCCCCCCCCC3C3CC3C3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;s2s4;;s2s3s7;s8;s7;s7;s9;s10s12;s7;s9;s9;s6s11;s11;s17;s18;s5s18;s1;s1;s1;s5s20;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30850.inp" -scrdir="/scratch/" chk=000180224.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000180224 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 28 16 16 16 16 14 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 1 1 1 1 27.9769284 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 1 1 2 2 3 4 5 5 6 7 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 18 19 19 19 20 20 21 22 22 22 23 23 23 24 24 24 25 3 22 23 24 6 8 8 6 21 25 17 8 10 11 14 9 12 15 16 13 26 27 17 18 28 13 29 30 31 32 33 34 35 36 37 38 39 40 41 19 20 21 42 43 44 25 45 46 47 48 49 50 51 52 53 54 55 56 1.6173 1.8588 1.8574 1.8632 1.4253 1.4625 1.3831 1.2254 1.3984 1.3977 1.3229 1.5659 1.5481 1.5668 1.532 1.5786 1.5492 1.5352 1.5354 1.534 1.1069 1.1091 1.5089 1.4953 1.1324 1.5283 1.1062 1.1077 1.1117 1.1059 1.0977 1.0965 1.0987 1.0994 1.095 1.0947 1.1 1.0929 1.0985 1.4946 1.4483 1.376 1.1002 1.099 1.1023 1.3685 1.0735 1.0655 1.0979 1.1013 1.1026 1.0981 1.1032 1.102 1.103 1.0977 1.0987 1.0668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 3 3 3 22 22 23 6 21 2 2 4 8 8 8 10 10 11 2 2 2 3 3 7 8 8 8 12 12 15 7 7 7 13 13 26 7 7 7 17 17 18 9 9 9 13 13 29 10 10 10 12 12 31 7 7 7 33 33 34 9 9 9 36 36 37 9 9 9 39 39 40 6 6 11 11 11 20 17 17 17 42 42 43 18 18 25 5 5 18 1 1 1 47 47 48 1 1 1 50 50 51 1 1 1 53 53 54 5 5 20 1 1 1 1 1 1 2 5 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 22 23 24 23 24 24 8 25 4 17 17 10 11 14 11 14 14 3 7 9 7 9 9 12 15 16 15 16 16 13 26 27 26 27 27 17 18 28 18 28 28 13 29 30 29 30 30 12 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 11 19 19 20 21 21 42 43 44 43 44 44 25 45 45 18 46 46 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 20 56 56 110.248 108.9998 107.424 109.6241 110.0442 110.4698 119.1908 105.8788 108.7654 121.5005 129.7109 109.2542 106.7486 109.6494 111.255 110.8651 108.9742 104.9273 109.4484 103.1908 109.9427 110.8251 117.5683 108.5978 110.142 108.9855 109.3367 110.5585 109.2111 114.1593 109.0997 109.9021 110.0405 108.1497 105.0976 111.8979 111.8317 106.7592 112.1191 106.0346 107.7885 111.7273 109.4966 110.2192 110.1658 109.5345 105.5131 112.0303 109.4782 109.6734 109.3852 110.1766 105.9097 111.3649 111.4667 111.4789 107.1333 107.442 107.7318 111.2028 110.9769 112.4625 107.1572 106.7838 108.0031 111.585 111.7949 111.1037 107.9233 106.204 107.9804 122.5502 118.0637 119.2523 127.7651 125.942 106.2929 111.1168 111.1007 112.1892 107.5672 107.0903 107.5469 106.8623 124.895 128.2419 110.4735 113.2691 136.2573 112.6851 110.6518 109.0479 108.1091 108.179 108.0341 112.9626 110.3347 109.4099 107.6403 108.2806 108.0706 108.4218 112.0819 111.5982 108.1443 108.1526 108.3129 110.4922 113.1805 136.3273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A111 A112 1 1 3 3 8 8 5 5 -1 -2 183.9656 estimate D2E/DX2|estimate D2E/DX2 190.4704 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 22 22 22 23 23 23 24 24 24 3 3 3 23 23 23 24 24 24 3 3 3 22 22 22 24 24 24 3 3 3 22 22 22 23 23 23 8 8 6 6 6 25 25 21 21 2 2 4 4 10 10 10 11 11 11 14 14 14 8 8 8 11 11 11 14 14 14 8 8 8 10 10 10 14 14 14 8 8 8 10 10 10 11 11 11 2 2 2 3 3 3 7 7 7 8 8 8 15 15 15 16 16 16 8 8 8 12 12 12 16 16 16 8 8 8 12 12 12 15 15 15 7 7 7 26 26 26 27 27 27 7 7 18 18 28 28 7 7 17 17 28 28 9 9 9 29 29 29 30 30 30 6 6 6 11 11 11 11 11 21 21 11 11 20 20 18 18 45 45 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 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 8 8 8 8 8 8 8 8 8 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 6 6 8 8 8 21 21 25 25 17 17 17 17 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 2 7 9 2 7 9 2 7 9 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 4 17 3 7 9 18 46 20 56 11 19 11 19 2 3 9 2 3 9 2 3 9 13 26 27 13 26 27 13 26 27 17 18 28 17 18 28 17 18 28 33 34 35 33 34 35 33 34 35 12 15 16 12 15 16 12 15 16 13 29 30 13 29 30 13 29 30 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 12 31 32 12 31 32 12 31 32 6 19 6 19 6 19 20 21 20 21 20 21 10 31 32 10 31 32 10 31 32 42 43 44 42 43 44 25 45 25 45 5 46 5 46 5 56 5 56 79.8902 -164.1734 -28.4616 -37.7182 78.2183 -146.07 -158.1494 -42.2129 93.4988 63.9026 -57.267 -175.9614 -176.1017 62.7287 -55.9657 -54.4129 -175.5825 65.7231 -58.0632 62.4688 -178.7594 -178.8183 -58.2862 60.4855 59.7487 -179.7193 -60.9476 -177.249 63.4538 -58.2342 -57.208 -176.5052 61.8068 63.9759 -55.3213 -177.0093 -167.8382 13.7546 74.7895 -43.1466 -169.0819 0.1763 -179.7104 -0.0734 179.8947 -2.4603 -178.2198 179.5003 3.7408 -61.34 -176.0942 55.8763 59.0662 -55.688 176.2824 176.9703 62.2161 -65.8134 -21.2938 -144.8523 100.4071 -138.9002 97.5413 -17.1993 99.6586 -23.8999 -138.6405 -48.9726 -175.7133 66.6186 70.1423 -56.5984 -174.2665 -167.3194 65.9399 -51.7282 66.3923 -174.0206 -53.5948 -54.3262 65.2608 -174.3134 -177.0988 -57.5117 62.914 93.405 -146.8897 -27.0987 -154.7426 -35.0373 84.7536 -27.1355 92.5698 -147.6393 -32.7475 -155.0754 89.2819 -152.9542 84.7179 -30.9249 86.7774 -35.5505 -151.1932 66.022 -174.7947 -53.6837 -174.7219 -55.5386 65.5724 -53.6321 65.5512 -173.3378 62.7549 -176.2726 -55.5632 -56.5359 64.4366 -174.854 -176.8794 -55.9069 64.8025 -36.0907 85.4373 -158.7619 86.9587 -151.5133 -35.7125 -158.752 -37.224 78.5768 22.2909 -161.998 148.8759 -35.413 -93.7411 81.9699 80.69 -99.2208 -45.9307 134.1585 -162.2605 17.8287 67.2632 -54.3182 -170.3515 -170.7931 67.6255 -48.4078 -55.1589 -176.7403 67.2264 -96.1718 144.1034 23.6797 87.9248 -31.8 -152.2237 -179.7697 0.5349 0.155 -179.5403 179.7208 -0.4297 -0.2058 179.6437 -0.0496 179.9929 179.6323 -0.3252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 336 336 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 56 56 56 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= 23436 NPrTT= 116057 LenC2= 21317 LenP2D= 65963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 8.19D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00208 0.00300 0.00303 0.00345 0.00348 0.00410 0.00603 0.00658 0.00858 0.01039 0.01137 0.01254 0.01378 0.01499 0.01620 0.01924 0.02086 0.02166 0.02285 0.02340 0.02470 0.02725 0.02952 0.03746 0.03808 0.03951 0.04140 0.04383 0.04603 0.04744 0.04815 0.05022 0.05102 0.05282 0.05326 0.05352 0.05399 0.05437 0.05496 0.05576 0.05651 0.05698 0.05734 0.05829 0.05990 0.06103 0.06151 0.06242 0.06311 0.06401 0.06563 0.06793 0.07163 0.07247 0.07344 0.07665 0.08006 0.08278 0.08329 0.08551 0.08814 0.09867 0.10925 0.11471 0.12494 0.13586 0.14424 0.14591 0.15353 0.15671 0.15791 0.15848 0.15961 0.15989 0.15993 0.15999 0.16000 0.16000 0.16000 0.16001 0.16006 0.16008 0.16015 0.16023 0.16031 0.16037 0.16054 0.16086 0.16152 0.16170 0.16249 0.16321 0.17201 0.18803 0.19881 0.21388 0.21740 0.21996 0.22710 0.23259 0.23374 0.23584 0.24303 0.24760 0.24827 0.25551 0.25998 0.26331 0.26933 0.28011 0.28791 0.29027 0.29246 0.29742 0.30151 0.30532 0.31243 0.32374 0.32475 0.32778 0.32928 0.33007 0.33033 0.33061 0.33103 0.33164 0.33291 0.33358 0.33419 0.33444 0.33455 0.33509 0.33667 0.33737 0.33765 0.33774 0.33832 0.33839 0.33860 0.33938 0.34040 0.34080 0.34214 0.34235 0.34395 0.34465 0.34747 0.35263 0.36945 0.37427 0.37717 0.38205 0.41209 0.42473 0.44141 0.45480 0.47920 0.50573 0.50999 0.58902 0.86321 RFO step: Lambda=-9.61885876D-08. 1 2 0.00046303 0.00000020 0.00000018 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 3.33862 3.59962 3.60175 3.59494 2.92326 2.82551 2.70731 2.43661 2.65795 2.66041 2.51604 2.97542 2.96105 2.98495 2.93012 3.02379 2.96006 2.93184 2.94308 2.93752 2.09039 2.08876 2.87532 2.87257 2.10285 2.90781 2.09262 2.09094 2.08928 2.09126 2.07962 2.08648 2.08716 2.08551 2.09152 2.08175 2.08252 2.09126 2.07833 2.85312 2.75295 2.61853 2.09220 2.08066 2.08946 2.60951 2.05666 2.05340 2.08640 2.08586 2.09247 2.08814 2.08802 2.09165 2.08951 2.08748 2.08763 2.05208 2.00106 1.91323 1.76045 1.90579 1.94301 1.93687 2.02419 1.85161 1.93619 2.10383 2.24295 1.91482 1.86240 1.93786 1.93686 1.94289 1.86705 1.92555 1.88019 1.80509 1.88451 1.96261 2.00292 1.92509 1.92267 1.94821 1.90657 1.87785 1.88213 2.00176 1.87507 1.91370 1.92207 1.88687 1.85938 1.98179 1.98362 1.82811 1.93126 1.86030 1.86762 1.96331 1.87873 1.92880 1.91848 1.92013 1.85055 1.95764 1.90795 1.91112 1.89654 1.92265 1.86555 1.96063 1.91206 1.92968 1.87025 1.89388 1.89537 1.94501 1.89676 1.96370 1.88597 1.87939 1.89083 1.95384 1.89124 1.95938 1.89359 1.87815 1.88556 2.13370 2.00924 2.13478 2.24641 2.18897 1.84777 1.94728 1.92337 1.92744 1.88703 1.85850 1.91879 1.87468 2.21129 2.19716 1.93237 2.01652 2.33429 1.96352 1.93615 1.89566 1.90340 1.87995 1.88259 1.94207 1.94415 1.91231 1.89992 1.88032 1.88302 1.93850 1.93273 1.93353 1.88701 1.88785 1.88232 1.91832 2.01707 2.34780 3.51900 3.87036 1.04030 2.97155 -0.76977 -0.93739 0.99386 -2.74746 -3.12913 -1.19789 1.34398 1.03629 -1.10120 3.11576 -3.09259 1.05310 -1.01312 -0.94804 -3.08553 1.13143 -0.80472 1.31881 -2.88222 -3.01026 -0.88673 1.19542 1.12471 -3.03495 -0.95279 3.12298 1.02605 -1.06171 -1.02977 -3.12669 1.06874 1.09685 -1.00007 -3.08784 -2.79781 0.32345 1.19131 -0.86188 -2.98930 0.00673 -3.13304 -0.00343 3.13671 -0.04721 -3.07902 3.07011 0.03830 -0.98522 -3.06478 1.01442 1.11440 -0.96515 3.11404 -3.14020 1.06344 -1.14055 -0.52388 -2.66671 1.60247 -2.57763 1.56273 -0.45128 1.62813 -0.51470 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0.00005 -0.00009 -0.00009 0.00017 -0.00005 0.00002 -0.00017 0.00002 0.00001 0.00017 -0.00009 0.00007 -0.00004 -0.00016 0.00017 0.00004 -0.00001 0.00000 0.00007 -0.00002 -0.00013 0.00010 0.00001 0.00008 -0.00002 0.00003 -0.00004 -0.00007 0.00000 0.00006 0.00005 0.00002 -0.00020 0.00004 -0.00003 -0.00003 0.00006 0.00002 -0.00001 -0.00001 0.00003 -0.00001 0.00006 -0.00002 -0.00003 -0.00003 -0.00004 0.00005 -0.00003 -0.00002 0.00001 0.00003 0.00002 0.00010 -0.00005 -0.00006 -0.00003 0.00002 -0.00007 0.00003 0.00009 0.00001 -0.00011 0.00006 0.00013 0.00009 -0.00023 -0.00002 0.00003 -0.00001 -0.00007 -0.00005 0.00002 0.00002 0.00012 -0.00003 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00044 -0.00013 -0.00021 -0.00008 0.00016 -0.00019 -0.00008 -0.00023 0.00042 -0.00034 0.00004 0.00021 -0.00012 -0.00013 0.00029 -0.00014 -0.00002 0.00011 -0.00004 -0.00001 0.00005 0.00065 -0.00059 -0.00003 0.00022 -0.00004 0.00027 0.00052 0.00025 0.00020 0.00046 0.00019 0.00100 0.00089 0.00133 0.00057 0.00046 0.00090 0.00059 0.00048 0.00092 0.00058 -0.00008 0.00031 0.00072 0.00006 0.00045 0.00063 -0.00003 0.00036 -0.00054 -0.00020 -0.00044 -0.00015 0.00019 -0.00006 -0.00034 0.00000 -0.00024 0.00027 0.00021 -0.00036 -0.00017 -0.00023 -0.00026 -0.00003 0.00026 0.00010 -0.00003 0.00013 -0.00011 0.00005 -0.00002 0.00014 0.00000 -0.00001 0.00015 0.00001 0.00012 0.00027 0.00014 -0.00005 -0.00016 -0.00011 -0.00007 -0.00017 -0.00013 -0.00030 -0.00040 -0.00035 0.00027 0.00017 0.00006 0.00023 0.00014 0.00003 0.00036 0.00027 0.00016 -0.00041 -0.00043 -0.00038 -0.00024 -0.00026 -0.00020 -0.00037 -0.00039 -0.00034 0.00015 0.00012 0.00028 0.00010 0.00006 0.00023 0.00007 0.00003 0.00020 -0.00006 -0.00004 -0.00005 -0.00004 -0.00002 -0.00003 -0.00007 -0.00005 -0.00006 0.00007 0.00006 0.00013 0.00004 0.00003 0.00010 -0.00008 -0.00008 -0.00002 0.00002 0.00000 0.00015 0.00008 0.00006 0.00021 0.00012 0.00011 0.00026 0.00007 0.00006 0.00005 0.00021 0.00019 0.00018 0.00012 0.00010 0.00010 -0.00018 -0.00033 -0.00007 -0.00022 -0.00013 -0.00028 0.00062 0.00078 0.00054 0.00071 0.00075 0.00091 0.00001 0.00001 0.00008 -0.00004 -0.00003 0.00004 -0.00004 -0.00003 0.00004 -0.00047 -0.00042 -0.00036 -0.00034 -0.00029 -0.00023 0.00014 0.00011 0.00000 -0.00003 0.00003 -0.00026 0.00017 -0.00012 -0.00016 0.00004 -0.00014 0.00006 3.33854 3.59955 3.60169 3.59487 2.92367 2.82534 2.70731 2.43651 2.65792 2.66037 2.51588 2.97552 2.96101 2.98500 2.93016 3.02369 2.96010 2.93183 2.94305 2.93751 2.09039 2.08877 2.87540 2.87252 2.10286 2.90779 2.09263 2.09094 2.08929 2.09126 2.07961 2.08645 2.08714 2.08554 2.09150 2.08175 2.08255 2.09124 2.07832 2.85320 2.75297 2.61852 2.09217 2.08066 2.08945 2.60951 2.05665 2.05338 2.08637 2.08588 2.09247 2.08818 2.08804 2.09155 2.08955 2.08749 2.08757 2.05206 2.00124 1.91297 1.76058 1.90550 1.94320 1.93694 2.02410 1.85166 1.93610 2.10375 2.24313 1.91478 1.86242 1.93769 1.93688 1.94290 1.86722 1.92545 1.88027 1.80504 1.88436 1.96278 2.00297 1.92508 1.92267 1.94828 1.90655 1.87771 1.88223 2.00176 1.87515 1.91368 1.92211 1.88683 1.85931 1.98179 1.98368 1.82816 1.93128 1.86010 1.86766 1.96328 1.87870 1.92886 1.91850 1.92013 1.85054 1.95767 1.90794 1.91118 1.89651 1.92262 1.86552 1.96059 1.91211 1.92965 1.87022 1.89390 1.89540 1.94503 1.89686 1.96365 1.88590 1.87935 1.89085 1.95377 1.89127 1.95946 1.89359 1.87804 1.88563 2.13384 2.00933 2.13454 2.24639 2.18900 1.84775 1.94721 1.92332 1.92746 1.88705 1.85862 1.91876 1.87470 2.21128 2.19714 1.93235 2.01650 2.33433 1.96396 1.93602 1.89545 1.90332 1.88011 1.88240 1.94199 1.94392 1.91273 1.89958 1.88037 1.88324 1.93838 1.93260 1.93382 1.88687 1.88783 1.88243 1.91828 2.01706 2.34785 3.51965 3.86977 1.04027 2.97177 -0.76981 -0.93712 0.99438 -2.74720 -3.12893 -1.19743 1.34418 1.03729 -1.10031 3.11709 -3.09202 1.05357 -1.01222 -0.94745 -3.08505 1.13235 -0.80414 1.31873 -2.88191 -3.00954 -0.88667 1.19587 1.12534 -3.03497 -0.95243 3.12244 1.02585 -1.06215 -1.02992 -3.12650 1.06868 1.09651 -1.00007 -3.08808 -2.79755 0.32365 1.19094 -0.86205 -2.98953 0.00646 -3.13307 -0.00317 3.13681 -0.04724 -3.07889 3.07001 0.03835 -0.98524 -3.06464 1.01442 1.11439 -0.96501 3.11405 -3.14008 1.06371 -1.14042 -0.52394 -2.66688 1.60235 -2.57769 1.56255 -0.45140 1.62784 -0.51510 -2.52906 -0.87187 -3.09998 1.15064 1.21351 -1.01460 -3.04717 -2.94708 1.10800 -0.92457 1.24841 -2.95837 -0.87006 -0.89022 1.18619 -3.00870 -3.00902 -0.93261 1.15569 1.61316 -2.56400 -0.47339 -2.59291 -0.48689 1.60373 -0.42987 1.67615 -2.51641 -0.60751 -2.72355 1.54616 -2.72316 1.44398 -0.56949 1.52128 -0.59476 -2.60824 1.19428 -3.01256 -0.91860 -2.97179 -0.89545 1.19852 -0.93591 1.14043 -3.04879 1.19137 -3.00426 -0.92311 -0.92294 1.16461 -3.03743 -2.97751 -0.88996 1.19118 -0.48009 1.62466 -2.62020 1.63734 -2.54109 -0.50277 -2.62093 -0.51618 1.52215 0.35234 -2.90704 2.60734 -0.65204 -1.65126 1.37254 1.36219 -1.79073 -0.89179 2.23847 -2.91168 0.21859 1.10395 -1.00741 -3.04562 -3.08610 1.08574 -0.95248 -1.05459 3.11725 1.07903 -1.28662 2.90016 0.77688 1.96496 -0.13145 -2.25473 3.13691 0.00626 0.00491 -3.12574 -3.13945 -0.00043 -0.00704 3.13197 -0.00105 -3.14060 3.12971 -0.00984 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000012 0.002639 0.000463 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.701432e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 1 1 2 2 3 4 5 5 6 7 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 18 19 19 19 20 20 21 22 22 22 23 23 23 24 24 24 25 3 22 23 24 6 8 8 6 21 25 17 8 10 11 14 9 12 15 16 13 26 27 17 18 28 13 29 30 31 32 33 34 35 36 37 38 39 40 41 19 20 21 42 43 44 25 45 46 47 48 49 50 51 52 53 54 55 56 1.7667 1.9048 1.906 1.9024 1.5469 1.4952 1.4326 1.2894 1.4065 1.4078 1.3314 1.5745 1.5669 1.5796 1.5506 1.6001 1.5664 1.5515 1.5574 1.5545 1.1062 1.1053 1.5216 1.5201 1.1128 1.5387 1.1074 1.1065 1.1056 1.1066 1.1005 1.1041 1.1045 1.1036 1.1068 1.1016 1.102 1.1066 1.0998 1.5098 1.4568 1.3857 1.1071 1.101 1.1057 1.3809 1.0883 1.0866 1.1041 1.1038 1.1073 1.105 1.1049 1.1069 1.1057 1.1046 1.1047 1.0859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 3 3 3 22 22 23 6 21 2 2 4 8 8 8 10 10 11 2 2 2 3 3 7 8 8 8 12 12 15 7 7 7 13 13 26 7 7 7 17 17 18 9 9 9 13 13 29 10 10 10 12 12 31 7 7 7 33 33 34 9 9 9 36 36 37 9 9 9 39 39 40 6 6 11 11 11 20 17 17 17 42 42 43 18 18 25 5 5 18 1 1 1 47 47 48 1 1 1 50 50 51 1 1 1 53 53 54 5 5 20 1 1 1 1 1 1 2 5 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 22 23 24 23 24 24 8 25 4 17 17 10 11 14 11 14 14 3 7 9 7 9 9 12 15 16 15 16 16 13 26 27 26 27 27 17 18 28 18 28 28 13 29 30 29 30 30 12 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 11 19 19 20 21 21 42 43 44 43 44 44 25 45 45 18 46 46 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 20 56 56 114.6521 109.6198 100.8662 109.1935 111.3264 110.9747 115.9775 106.0894 110.9353 120.5408 128.5118 109.7113 106.7075 111.0311 110.974 111.3196 106.9742 110.3257 107.7271 103.4239 107.9746 112.4492 114.7589 110.2997 110.1611 111.6243 109.2386 107.5926 107.8384 114.6923 107.4336 109.6468 110.1267 108.1097 106.5345 113.5481 113.6529 104.7429 110.6531 106.5874 107.0068 112.4896 107.6435 110.5122 109.9207 110.0155 106.0287 112.1644 109.3173 109.4992 108.6636 110.1599 106.888 112.336 109.553 110.5623 107.1571 108.5115 108.5965 111.441 108.6766 112.5117 108.058 107.6809 108.3364 111.9466 108.3603 112.264 108.4946 107.6101 108.0349 122.2522 115.1209 122.3138 128.7096 125.4188 105.8691 111.5709 110.201 110.4344 108.1186 106.4842 109.9386 107.4114 126.6974 125.8879 110.7169 115.538 133.745 112.5012 110.9332 108.6135 109.0569 107.7135 107.8647 111.2722 111.3917 109.5673 108.8574 107.7347 107.8892 111.0679 110.7373 110.7829 108.118 108.1657 107.849 109.9115 115.5696 134.5188 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A111 1 3 8 5 -1 201.624 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 22 22 22 23 23 23 24 24 24 3 3 3 23 23 23 24 24 24 3 3 3 22 22 22 24 24 24 3 3 3 22 22 22 23 23 23 8 8 6 6 6 25 25 21 21 2 2 4 4 10 10 10 11 11 11 14 14 14 8 8 8 11 11 11 14 14 14 8 8 8 10 10 10 14 14 14 8 8 8 10 10 10 11 11 11 2 2 2 3 3 3 7 7 7 8 8 8 15 15 15 16 16 16 8 8 8 12 12 12 16 16 16 8 8 8 12 12 12 15 15 15 7 7 7 26 26 26 27 27 27 7 7 18 18 28 28 7 7 17 17 28 28 9 9 9 29 29 29 30 30 30 6 6 6 11 11 11 11 11 21 21 11 11 20 20 18 18 45 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 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 8 8 8 8 8 8 8 8 8 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 6 6 8 8 8 21 21 25 25 17 17 17 17 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 2 7 9 2 7 9 2 7 9 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 4 17 3 7 9 18 46 20 56 11 19 11 19 2 3 9 2 3 9 2 3 9 13 26 27 13 26 27 13 26 27 17 18 28 17 18 28 17 18 28 33 34 35 33 34 35 33 34 35 12 15 16 12 15 16 12 15 16 13 29 30 13 29 30 13 29 30 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 12 31 32 12 31 32 12 31 32 6 19 6 19 6 19 20 21 20 21 20 21 10 31 32 10 31 32 10 31 32 42 43 44 42 43 44 25 45 25 45 5 46 5 46 5 56 5 59.6048 170.2571 -44.1044 -53.7084 56.9439 -157.4176 -179.2862 -68.6339 77.0046 59.3749 -63.0941 178.5198 -177.1926 60.3384 -58.0477 -54.3187 -176.7876 64.8263 -46.1073 75.5621 -165.1393 -172.4754 -50.806 68.4926 64.441 -173.8897 -54.5911 178.9333 58.7885 -60.8314 -59.0013 -179.1461 61.234 62.8447 -57.3 -176.9199 -160.3029 18.5322 68.2568 -49.3823 -171.2745 0.3854 -179.5098 -0.1965 179.7202 -2.7048 -176.4151 175.9046 2.1944 -56.4491 -175.5987 58.1221 63.8504 -55.2991 178.4216 -179.9201 60.9304 -65.3488 -30.0163 -152.7915 91.8145 -147.6871 89.5377 -25.8563 93.2851 -29.4901 -144.8842 -49.9698 -177.6255 65.9233 69.5153 -58.1404 -174.5915 -168.8761 63.4682 -52.9829 71.5519 -169.4775 -49.8293 -50.9926 67.978 -172.3738 -172.383 -53.4124 66.2357 92.4184 -146.9132 -27.1392 -148.5686 -27.9002 91.8738 -24.6336 96.0348 -144.1911 -34.8042 -156.0454 88.5913 -156.0235 82.7353 -32.628 87.1668 -34.0745 -149.4378 68.4235 -172.6106 -52.6391 -170.273 -51.3072 68.6643 -53.6192 65.3467 -174.6818 68.2597 -172.1316 -52.8992 -52.885 66.7237 -174.044 -170.6059 -50.9972 68.2351 -27.5111 93.0832 -150.129 93.8008 -145.6049 -28.8171 -150.1751 -29.5807 87.207 20.1982 -166.5422 149.3937 -37.3467 -94.6029 78.6567 78.0122 -102.6461 -51.1271 128.2146 -166.8694 12.4722 63.2511 -57.7208 -174.506 -176.818 62.2101 -54.5751 -60.4211 178.607 61.8218 -73.6906 166.191 44.5324 112.6034 -7.515 -129.1735 179.7237 0.3523 0.2814 -179.09 -179.8791 -0.0101 -0.4132 179.4559 -0.051 -179.9455 179.327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.29309999999975 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6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 -0.6627 -1.1515 -2.9323 3.2193 -155.0704 -155.9202 -169.9191 0.1010 -12.1351 -7.0696 5.2328 4.3830 -9.6158 0.1010 -12.1351 -7.0696 -179.7452 -20.5773 -22.0606 -43.6482 -3.5572 25.7133 -63.8366 -20.1221 -1.9017 -15.6301 -5609.9260 -2918.5521 -2346.6180 234.1319 -122.3548 168.9084 199.1768 -5.7919 152.2243 -1443.7170 -1379.9636 -869.3855 67.4108 -12.4469 47.4671 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.29309999999975 AuxInfo=1/0/N:19,15,16,14,22,23,24,13,20,12,10,25,21,17,18,11,9,7,8,6,4,5,2,3,1/E:(2,3)(5,6,7)/CRV:9.3,12.3,13.3,14.3,15.3,21.1/rA:56SiOOO1ONCCCCCCCCCCC3C3CC3C3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;s2s4;;s2s3s7;s8;s7;s7;s9;s10s12;s7;s9;s9;s6s11;s11;s17;s18;s5s18;s1;s1;s1;s5s20;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2938323 0.1756184 0.1515533 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= 306 307 307 308 309 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 23436 NPrTT= 116057 LenC2= 21199 LenP2D= 65287. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 8.58D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 306 306 307 307 307 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1385.30582149496 -1385.35617674960 -0.050355254647 -1385.80270694219 -0.446530192583 -1382.38683433040 3.415872611789 -1385.65529143627 -3.268457105877 -1386.04341428167 -0.388122845395 -1386.02411571278 0.019298568892 -1386.04603243950 -0.021916726726 -1386.06736543876 -0.021332999262 -1386.06791083291 -0.000545394147 -1386.06792282691 -0.000011993999 -1386.06761859277 0.000304234139 -1386.06762481685 -0.000006224076 -1386.06761859567 0.000006221182 -1386.06762641728 -0.000007821611 -1386.06762727822 -0.000000860940 -1386.06762728542 -0.000000007202 -1386.06762728649 -0.000000001071 -1386.06762728673 -0.000000000242 -1386.06762728678 -0.000000000047 -1386.06762729 20 1.381254463005e+03 -8.814043118088e+03 3.262941830486e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329702 IEndB= 329702 NGot= 939524096 MDV= 939313755 LenX= 939313755 LenY= 939210914 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.60735825e-01 -4.53053686e-01 -1.15367112e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 14 8 8 8 8 7 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 1 1 1 1 0.019405414 0.024973825 -0.017410862 0.013398500 -0.035863953 0.007947474 -0.026523464 -0.034668857 0.004385238 0.017824611 0.049197681 0.074466596 -0.002164044 0.000006054 -0.002806459 -0.030815860 -0.008690037 -0.044953376 0.004429922 -0.002065220 -0.001249389 0.005877733 0.004984372 -0.008437940 -0.004775490 -0.004341220 -0.003255169 -0.011698860 0.001635823 0.006100792 0.017694098 0.002419431 -0.007934968 0.000667075 -0.008339370 0.001278366 -0.001255240 -0.004067489 0.013191470 0.002090604 -0.003860316 -0.005753850 0.005038242 0.004928958 -0.005175702 0.002005108 0.004515478 0.008759594 -0.012927089 0.004508746 -0.010901079 -0.000618778 0.002948122 -0.000590432 0.003056984 0.008798596 0.006616124 0.004831854 0.001019029 -0.003731762 -0.006460959 -0.000494662 0.002008437 0.012076190 0.001341792 0.003111982 0.000390128 0.012036593 0.006700102 0.001714675 0.001896444 -0.010320449 -0.004923256 0.000257616 -0.003749841 0.001322450 0.000101488 -0.001403012 0.002643490 -0.002079220 -0.000652484 -0.006281322 -0.007503747 0.005105560 0.001743199 0.000650967 0.000611989 -0.000460941 -0.000134411 -0.000137901 -0.000073657 -0.002494929 -0.003152716 -0.001227169 -0.000565644 -0.000559271 -0.000801197 -0.002509390 -0.000183241 -0.005233335 0.000767473 0.000446895 0.002560231 0.002750919 -0.002129443 0.002180686 0.001144220 0.000490131 0.001466520 -0.006724417 0.003183811 -0.002801792 -0.001572502 -0.003753053 0.000365566 -0.001489149 0.001104116 0.003635109 -0.008457829 -0.002501734 0.002655150 0.002738065 -0.001286306 -0.004348351 0.001253381 0.001583104 -0.002083467 -0.000885153 -0.003806183 0.002213091 -0.001557631 0.001763840 -0.003280366 -0.001607198 0.010007508 0.010258878 0.003485396 -0.012381650 0.002010363 -0.003044295 -0.001847970 0.001646758 0.000253141 0.002208453 0.003755723 0.000772813 -0.000222202 -0.003753251 0.001105454 -0.001334367 0.000112748 0.001603915 0.001785126 0.000161940 0.004085882 0.000068734 0.000138941 0.000792683 -0.004316807 -0.004275229 0.001179532 -0.001574143 0.000937249 -0.003270558 -0.001955286 -0.013526113 -0.001866692 0.006543603 0.074466596 0.010802141 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1386.10526711494 -1386.10527451824 -0.000007403298 -1386.10527441002 0.000000108215 -1386.10527454674 -0.000000136719 -1386.10527456181 -0.000000015072 -1386.10527456380 -0.000000001986 -1386.10527456533 -0.000000001528 -1386.10527456535 -0.000000000018 -1386.10527456537 -0.000000000022 -1386.10527457 9 1.379680044763e+03 -8.728137367990e+03 3.221266880323e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329702 IEndB= 329702 NGot= 939524096 MDV= 939313755 LenX= 939313755 LenY= 939210914 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 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-9.924116 -9.917673 -9.913291 -9.900206 -9.890894 -9.888305 -9.886916 -9.880344 -9.878402 -9.873277 -9.873153 -9.872094 -9.870472 -5.089975 -3.503285 -3.499096 -3.498992 -1.040571 -1.021351 -0.945123 -0.882329 -0.800654 -0.765237 -0.743920 -0.718941 -0.690783 -0.677242 -0.658963 -0.649851 -0.634067 -0.615990 -0.613370 -0.611306 -0.607928 -0.603371 -0.547984 -0.536875 -0.530251 -0.520147 -0.504255 -0.481622 -0.476394 -0.455220 -0.435944 -0.427970 -0.417986 -0.411639 -0.406940 -0.403174 -0.399205 -0.395105 -0.387016 -0.382849 -0.377528 -0.369549 -0.367955 -0.362602 -0.359503 -0.358008 -0.357383 -0.355122 -0.352650 -0.348840 -0.345748 -0.341760 -0.337920 -0.334848 -0.328957 -0.323126 -0.319056 -0.317183 -0.310503 -0.303419 -0.301171 -0.289007 -0.282960 -0.277919 -0.271729 -0.268263 -0.262569 -0.248311 -0.247492 -0.234404 -0.226096 -0.215121 -0.212217 -0.185599 -0.050391 -0.040059 -0.032756 0.009215 0.032714 0.049948 0.062732 0.066171 0.068746 0.078026 0.083245 0.090525 0.092463 0.098103 0.100997 0.104106 0.106956 0.115504 0.116533 0.122879 0.123741 0.126165 0.129760 0.132545 0.137332 0.139827 0.143204 0.144888 0.148025 0.148749 0.151940 0.158029 0.163650 0.168252 0.170167 0.171477 0.174733 0.179181 0.181795 0.183785 0.186631 0.190295 0.194950 0.197966 0.205517 0.206771 0.213724 0.216250 0.219329 0.222622 0.225585 0.234213 0.237376 0.242730 0.246201 0.249339 0.255900 0.258869 0.262900 0.269885 0.270648 0.281802 0.284096 0.287752 0.292225 0.294862 0.303811 0.307562 0.310129 0.314025 0.327333 0.328896 0.336252 0.345185 0.348673 0.353345 0.356389 0.370129 0.375333 0.376601 0.379478 0.387823 0.392090 0.401478 0.405123 0.412191 0.417520 0.421982 0.424533 0.427896 0.434708 0.449469 0.455633 0.460231 0.467513 0.470492 0.484153 0.489422 0.497136 0.505937 0.511799 0.519411 0.525370 0.527133 0.536012 0.550158 0.556817 0.562324 0.566957 0.585647 0.602008 0.611310 0.626379 0.633486 0.638960 0.641959 0.650638 0.668838 0.685918 0.699196 0.710193 0.722159 0.738337 0.742182 0.760819 0.795430 0.806161 0.816241 0.822611 0.831184 0.856925 0.868506 0.882365 0.894153 0.904259 0.915013 0.916973 0.939274 0.945096 0.947967 0.955260 0.972298 0.988827 0.999827 1.008303 1.020169 1.025960 1.032463 1.040254 1.050538 1.055905 1.073804 1.077211 1.094535 1.099794 1.102398 1.112163 1.119297 1.129585 1.136273 1.147498 1.151295 1.164800 1.172236 1.175630 1.185756 1.193825 1.200002 1.212348 1.225518 1.235869 1.242910 1.247774 1.256568 1.266769 1.280989 1.306073 1.315620 1.322610 1.358699 1.402672 1.418214 1.427107 1.432386 1.459938 1.478315 1.541538 1.633637 1.680094 1.735610 1.857410 1.873140 5.013094 5.039071 5.059525 5.612119 22.363825 22.460271 22.504035 22.526818 22.589192 22.601906 22.606917 22.614477 22.618473 22.634460 22.641319 22.650081 22.665229 22.695614 22.701649 22.720246 22.726195 22.740135 22.758662 31.435435 41.467728 41.546472 41.603184 41.639614 142.955867 92.156069 29.116387 29.115244 29.117819 29.116780 22.046275 15.961734 15.956284 15.955133 15.955113 15.955916 15.958337 15.954139 15.959577 15.953940 15.955445 15.956894 15.956764 15.957476 15.954866 15.955756 15.955681 15.955249 15.955331 15.955231 13.061669 12.094721 12.099563 12.099490 2.420047 2.499405 2.439894 2.805526 1.881260 1.628824 1.668186 1.512271 1.656681 1.602612 1.614411 1.354431 1.524298 1.350838 1.318577 1.449973 1.388187 1.537657 1.551030 1.663364 1.468517 1.550450 1.581909 1.542742 1.493887 1.284184 1.359601 1.519686 1.538432 1.364877 1.707972 1.474397 1.265605 1.525293 1.303301 1.137640 1.183462 1.106400 1.061997 0.981705 1.222986 1.198023 1.204041 1.101650 1.211317 1.183340 1.030220 1.248167 1.088702 1.444247 1.235335 1.550491 1.843269 1.242168 1.616538 1.323488 1.336950 1.282842 1.455430 1.511617 1.371634 1.414710 1.450222 1.668611 1.936243 2.284771 2.376203 1.806835 1.682816 2.004743 2.147881 2.115464 3.054081 1.549864 1.989292 1.137917 1.541974 1.390407 1.268262 1.411494 1.649936 1.295274 1.241104 1.347102 1.231747 1.241929 1.312382 1.428258 1.396989 1.231101 1.198068 1.284901 1.164892 1.267794 1.288045 1.301035 1.290470 1.262473 1.548830 1.771705 1.323566 1.438418 1.534089 1.382454 1.256370 1.288553 1.312484 1.345145 1.319010 1.262102 1.366968 1.238176 1.253262 1.487173 1.494696 1.418936 1.260210 1.368183 1.308317 1.566522 1.457089 1.403699 1.304047 1.405316 1.534382 1.489840 1.411321 1.549081 1.735038 1.586569 1.547370 1.457085 1.599230 1.698703 1.626065 1.524914 1.604402 1.829146 1.490319 1.636837 1.587826 1.566032 1.716586 1.884587 1.582995 1.739578 1.581234 2.126019 1.990954 1.844227 1.939626 2.151619 1.809843 1.428289 1.816499 2.409075 2.363121 2.144679 2.448270 2.136278 2.239941 2.333636 1.928417 2.385918 2.340805 2.447153 2.446478 2.353437 2.151488 2.356814 2.379023 2.124065 2.072220 2.219059 2.349341 2.289856 2.230198 1.961296 2.164350 2.048789 2.408505 2.068575 2.181519 2.325460 2.071417 2.332303 2.244828 2.457970 2.196447 2.176325 2.280233 2.586113 2.487373 2.237359 2.343948 2.287956 2.618832 2.338215 2.697791 2.624302 2.531167 2.621731 2.767254 2.751771 2.808642 2.873611 2.896115 2.864249 2.930406 2.943035 2.895216 2.987867 2.938676 2.912396 2.874625 2.985704 2.821644 2.937610 2.876335 2.839129 2.810921 2.822069 2.672228 2.726786 2.725486 2.755713 2.713917 2.727001 2.728102 2.750348 2.793509 2.829648 2.813956 2.795724 2.760789 2.792537 2.811942 2.781498 2.821207 2.848579 2.719689 2.807428 2.924112 2.769731 2.845547 2.911433 3.168727 2.959659 2.902469 2.806566 2.963471 3.134688 3.477941 3.111341 3.197875 3.310427 3.518680 3.507034 5.117076 5.151889 5.459832 5.512266 9.684062 9.692452 9.871172 22.033573 57.408524 57.403684 57.408152 57.412646 57.408417 57.399483 57.396950 57.395335 57.406478 57.404409 57.387968 57.390720 57.395010 57.401666 57.398316 57.388409 57.391416 57.392693 57.388507 80.065442 105.848263 105.845652 105.838201 105.839196 369.875683 1.379680044763D+03 PT30956.300S Fri Oct 6 08:59:56 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 0.74951 1.22061 0.89593 1.08533 0.80866 0.19628 1.97539 1.97349 1.97594 0.01044 0.01180 0.01019 0.43410 0.40147 0.43968 0.11312 0.09768 0.11507 1.13257 0.85886 0.96259 0.95464 1.18268 1.04936 1.14238 0.38506 0.26952 0.28243 1.13180 0.86005 0.87541 0.93212 1.21624 1.17413 1.20550 0.46742 0.42690 0.45540 1.13256 0.85900 0.97404 0.92266 1.22353 1.17190 0.96625 0.39506 0.37332 0.24655 1.13240 0.85929 0.96129 0.87491 1.08606 1.20498 1.13292 0.21964 0.44484 0.27405 1.15942 0.83058 0.88006 0.59127 1.01947 0.95705 1.01908 0.21798 0.19123 0.10228 1.17433 0.81382 0.72244 0.52958 0.84763 0.85569 0.88378 -0.04319 -0.06254 -0.06581 1.17462 0.81365 0.75451 0.55027 0.89726 0.83999 0.69997 -0.02564 -0.00660 -0.06356 1.17435 0.81386 0.72839 0.47603 0.86236 0.83920 0.88045 -0.03924 0.02498 -0.03854 1.17425 0.81413 0.71832 0.66742 0.89320 0.89376 0.88952 0.14734 0.14321 0.10999 1.17425 0.81380 0.71543 0.68167 0.88352 0.88030 0.89005 0.07615 0.10589 0.20096 1.17427 0.81411 0.72197 0.64938 0.87868 0.88114 0.90860 0.09260 0.17005 0.17027 1.17425 0.81417 0.71944 0.64203 0.87805 0.90053 0.89454 0.10998 0.15428 0.16722 1.17419 0.81412 0.72006 0.75126 0.93908 0.92036 0.87469 0.26130 0.23480 0.16836 1.17421 0.81415 0.72177 0.73667 0.91361 0.92290 0.88820 0.22928 0.22849 0.17017 1.17421 0.81416 0.72477 0.71380 0.89670 0.92736 0.90027 0.20422 0.22235 0.19209 1.17415 0.81419 0.74125 0.31504 0.84010 0.90642 0.86671 0.02634 0.00583 0.02305 1.17429 0.81390 0.74886 0.39982 0.90752 0.82026 0.89994 -0.21491 0.22695 -0.25611 1.17414 0.81430 0.72170 0.74071 0.92497 0.88541 0.94175 0.22741 0.17656 0.22234 1.17429 0.81406 0.75040 0.52008 0.89414 0.81879 0.94775 -0.00540 0.25043 0.23949 1.17437 0.81406 0.76172 0.55268 0.71705 0.86972 0.99153 0.09949 0.24114 0.18436 1.17411 0.81440 0.70346 0.82744 0.96082 0.90959 0.91437 0.27718 0.22672 0.23992 1.17410 0.81438 0.70276 0.83265 0.91183 0.95234 0.92220 0.22475 0.26841 0.24213 1.17412 0.81437 0.70479 0.81943 0.90837 0.90967 0.96318 0.23048 0.23674 0.28263 1.17442 0.81412 0.77104 0.48512 0.98937 0.84581 0.72958 0.15388 0.23328 0.04079 0.51545 0.26509 0.51789 0.27849 0.50319 0.24379 0.51502 0.27858 0.51730 0.28746 0.51072 0.25891 0.51533 0.28293 0.51658 0.25454 0.51420 0.23223 0.51359 0.24239 0.51551 0.24861 0.51506 0.26032 0.51884 0.24148 0.51047 0.23566 0.51648 0.27344 0.51440 0.25498 0.51109 0.23266 0.51051 0.25006 0.50526 0.23961 0.51831 0.20354 0.52256 0.19113 0.50574 0.25624 0.50305 0.24751 0.50322 0.26324 0.50632 0.25460 0.50143 0.23787 0.50345 0.26450 0.50323 0.26450 0.50599 0.26131 0.50475 0.24946 0.52026 0.21002 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 Si O O O O N 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 H H H H 1.485338 -0.220091 -0.744967 -0.264880 -0.190376 0.031574 0.344274 0.365537 0.278149 -0.451144 -0.422023 -0.461095 -0.454477 -0.858219 -0.799469 -0.769925 0.286913 0.479479 -0.829304 -0.404030 -0.406131 -1.048014 -1.045554 -1.043795 -0.237407 0.219457 0.203626 0.253015 0.206398 0.195237 0.230369 0.201745 0.228880 0.253572 0.244013 0.235877 0.224616 0.239672 0.253871 0.210087 0.230625 0.256244 0.239427 0.255130 0.278151 0.286313 0.238024 0.249448 0.233538 0.239079 0.260699 0.232049 0.232271 0.232698 0.245787 0.269717 0.00000 -14.14944 -10.00921 -9.95854 -9.95509 -9.95476 -9.93327 -9.92567 -9.92412 -9.91767 -9.91329 -9.90021 -9.89089 -9.88831 -9.88692 -9.88034 -9.87840 -9.87328 -9.87315 -9.87209 -9.87047 -5.08997 -3.50329 -3.49910 -3.49899 -1.04057 -1.02135 -0.94512 -0.88233 -0.80065 -0.76524 -0.74392 -0.71894 -0.69078 -0.67724 -0.65896 -0.64985 -0.63407 -0.61599 -0.61337 -0.61131 -0.60793 -0.60337 -0.54798 -0.53688 -0.53025 -0.52015 -0.50425 -0.48162 -0.47639 -0.45522 -0.43594 -0.42797 -0.41799 -0.41164 -0.40694 -0.40317 -0.39920 -0.39511 -0.38702 -0.38285 -0.37753 -0.36955 -0.36795 -0.36260 -0.35950 -0.35801 -0.35738 -0.35512 -0.35265 -0.34884 -0.34575 -0.34176 -0.33792 -0.33485 -0.32896 -0.32313 -0.31906 -0.31718 -0.31050 -0.30342 -0.30117 -0.28901 -0.28296 -0.27792 -0.27173 -0.26826 -0.26257 -0.24831 -0.24749 -0.23440 -0.22610 -0.21512 -0.21222 -0.18560 -0.05039 -0.04006 -0.03276 0.00921 0.03271 0.04995 0.06273 0.06617 0.06875 0.07803 0.08324 0.09053 0.09246 0.09810 0.10100 0.10411 0.10696 0.11550 0.11653 0.12288 0.12374 0.12616 0.12976 0.13255 0.13733 0.13983 0.14320 0.14489 0.14802 0.14875 0.15194 0.15803 0.16365 0.16825 0.17017 0.17148 0.17473 0.17918 0.18180 0.18379 0.18663 0.19029 0.19495 0.19797 0.20552 0.20677 0.21372 0.21625 0.21933 0.22262 0.22558 0.23421 0.23738 0.24273 0.24620 0.24934 0.25590 0.25887 0.26290 0.26988 0.27065 0.28180 0.28410 0.28775 0.29222 0.29486 0.30381 0.30756 0.31013 0.31402 0.32733 0.32890 0.33625 0.34519 0.34867 0.35335 0.35639 0.37013 0.37533 0.37660 0.37948 0.38782 0.39209 0.40148 0.40512 0.41219 0.41752 0.42198 0.42453 0.42790 0.43471 0.44947 0.45563 0.46023 0.46751 0.47049 0.48415 0.48942 0.49714 0.50594 0.51180 0.51941 0.52537 0.52713 0.53601 0.55016 0.55682 0.56232 0.56696 0.58565 0.60201 0.61131 0.62638 0.63349 0.63896 0.64196 0.65064 0.66884 0.68592 0.69920 0.71019 0.72216 0.73834 0.74218 0.76082 0.79543 0.80616 0.81624 0.82261 0.83118 0.85692 0.86851 0.88237 0.89415 0.90426 0.91501 0.91697 0.93927 0.94510 0.94797 0.95526 0.97230 0.98883 0.99983 1.00830 1.02017 1.02596 1.03246 1.04025 1.05054 1.05590 1.07380 1.07721 1.09453 1.09979 1.10240 1.11216 1.11930 1.12959 1.13627 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0.32500 0.51632 -0.35790 0.52872 0.11872 -0.73776 0.51509 0.19804 -0.12029 0.26290 -0.15154 -0.60655 0.02914 0.11854 -0.04751 -0.30654 -0.22218 -0.70014 -0.78230 1.25758 1.29417 -0.24513 -0.82055 -0.26108 0.06352 -0.50087 -0.10018 -0.57444 0.47389 0.07281 -0.52437 0.23984 0.56964 -0.73518 0.44720 0.09451 -0.31159 0.92296 1.37829 -0.30509 -0.02755 -0.29959 -0.06544 -0.01444 -0.62340 0.46921 -0.09894 -0.31230 0.07904 -0.38726 -0.05704 -0.02320 0.62393 -0.66064 0.14781 0.60722 1.76976 0.32029 -0.70138 -0.46188 0.89958 -0.41944 -0.33040 0.17127 0.27342 0.17935 -0.02174 0.16668 -0.20773 0.40884 -0.57748 0.51628 0.19631 0.72789 -0.31238 -0.84488 0.02792 -0.06769 0.59446 -0.69141 0.62324 -0.63551 0.39711 -0.03019 0.29760 0.05998 0.23312 0.06210 0.15623 -0.34986 0.88859 -0.53943 0.73232 0.69626 0.49864 0.05558 -0.66636 -0.30968 -0.43725 -0.92864 0.54815 0.52911 1.17726 1.19635 0.08945 -1.90044 0.67273 -1.09559 -0.06201 0.12429 0.56493 0.83431 -0.16274 0.31933 -0.36270 -0.15738 0.46656 -1.16599 -0.61692 0.54530 0.68332 -0.03767 -0.24649 -0.54582 0.13597 0.25524 0.11396 -0.20395 0.52667 -1.34203 1.32408 0.53686 -0.29174 -0.06824 -1.49289 0.22653 0.00183 -0.03785 0.03385 -0.04391 -0.03918 -0.04074 -0.07201 -0.03226 0.02787 -0.03609 0.00320 0.00295 -0.00968 0.00281 0.00363 -0.00302 0.01531 -0.00427 -0.00343 -0.00078 -0.00489 -0.05165 0.01462 -0.07776 0.00952 -0.00062 -0.09583 0.00217 0.00059 0.00189 -0.00686 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 0.74955 1.22055 0.89666 1.08467 0.81842 0.25400 1.97253 1.97141 1.97653 0.01179 0.01238 0.00945 0.40339 0.38909 0.46031 0.12972 0.11877 0.12328 1.13273 0.85879 0.97294 0.96553 1.16935 1.01110 1.12306 0.40345 0.27862 0.31357 1.13216 0.85967 0.90408 0.97413 1.19449 1.14589 1.13363 0.46791 0.42975 0.40129 1.13271 0.85890 0.98259 0.94915 1.19722 1.08464 1.01900 0.39884 0.34796 0.31685 1.13241 0.85928 0.96134 0.88040 1.09938 1.20740 1.10829 0.24200 0.44953 0.25900 1.15959 0.83051 0.87617 0.67250 0.99411 0.91405 1.01415 0.20135 0.18257 0.15156 1.17439 0.81383 0.72035 0.56050 0.83967 0.84395 0.87743 -0.04155 -0.07025 -0.06027 1.17470 0.81360 0.75261 0.57733 0.90207 0.81946 0.67866 0.02234 0.05421 -0.01847 1.17442 0.81387 0.72643 0.49639 0.85407 0.82580 0.87077 -0.02617 0.01427 -0.04299 1.17428 0.81414 0.71878 0.67393 0.89241 0.89186 0.87739 0.15456 0.13039 0.10279 1.17427 0.81382 0.71584 0.69481 0.86890 0.87319 0.90143 0.04044 0.08033 0.22046 1.17430 0.81410 0.72224 0.65767 0.88253 0.87381 0.89985 0.10812 0.16813 0.15515 1.17427 0.81419 0.71994 0.64239 0.87665 0.89371 0.89191 0.12159 0.15016 0.17189 1.17421 0.81417 0.71995 0.74709 0.93255 0.91363 0.87428 0.24781 0.22934 0.17869 1.17426 0.81419 0.72267 0.73275 0.91233 0.91046 0.88104 0.24260 0.20500 0.16536 1.17424 0.81416 0.72185 0.73692 0.88159 0.92451 0.90187 0.19386 0.22171 0.20448 1.17429 0.81410 0.75145 0.35224 0.81730 0.90143 0.84743 0.00170 -0.00057 0.05036 1.17433 0.81395 0.74770 0.41972 0.90081 0.81349 0.89283 -0.19698 0.24604 -0.25690 1.17417 0.81431 0.72302 0.73620 0.92895 0.86952 0.94005 0.21352 0.16294 0.22527 1.17432 0.81409 0.74913 0.53645 0.88924 0.81064 0.94114 -0.01009 0.25291 0.23168 1.17441 0.81410 0.75984 0.56731 0.71442 0.86284 0.98211 0.08981 0.24319 0.18203 1.17415 0.81440 0.70239 0.84386 0.92428 0.90738 0.92771 0.27077 0.22692 0.25611 1.17414 0.81440 0.70076 0.85035 0.90972 0.92581 0.92526 0.22504 0.27254 0.24893 1.17416 0.81443 0.70472 0.82573 0.91043 0.90931 0.93732 0.23460 0.23196 0.28106 1.17445 0.81415 0.77044 0.48554 0.98608 0.84441 0.71404 0.14166 0.24046 0.03408 0.51593 0.26901 0.51847 0.27570 0.50545 0.22339 0.51483 0.28276 0.51779 0.28510 0.51361 0.26008 0.51465 0.28873 0.51524 0.25770 0.51136 0.24572 0.50841 0.25432 0.51296 0.26573 0.51106 0.27788 0.51506 0.23768 0.51122 0.24441 0.51151 0.28800 0.51687 0.22520 0.50511 0.24428 0.50856 0.25088 0.50422 0.24507 0.51130 0.22641 0.51258 0.20800 0.50338 0.26261 0.50107 0.22892 0.50134 0.26297 0.50385 0.26409 0.50047 0.22597 0.50187 0.26187 0.50224 0.26906 0.50268 0.25446 0.50266 0.25096 0.51091 0.22648 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 Si O O O O N 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 H H H H 1.397527 -0.229141 -0.642988 -0.287872 -0.199050 0.003445 0.341934 0.223486 0.293144 -0.430532 -0.383502 -0.455894 -0.456708 -0.831712 -0.760653 -0.775177 0.290262 0.445009 -0.787943 -0.389517 -0.390051 -1.047965 -1.046961 -1.023720 -0.205308 0.215059 0.205824 0.271160 0.202411 0.197103 0.226319 0.196615 0.227061 0.242917 0.237279 0.221306 0.211058 0.247260 0.244365 0.200491 0.257926 0.250606 0.240560 0.250710 0.262291 0.279422 0.234010 0.270016 0.235689 0.232055 0.273557 0.236261 0.228700 0.242865 0.246381 0.262613 0.00000 -2.57437221e-01 -3.50904585e-01 -8.63549583e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6543 -0.8919 -2.1949 2.4579 -154.0946 -156.2375 -167.0974 -0.4312 -12.1192 -7.6840 5.0486 2.9057 -7.9542 -0.4312 -12.1192 -7.6840 -154.6146 -25.4345 0.9031 -41.8768 -1.4324 32.5111 -71.5253 -18.6489 -1.4719 -16.6969 -6007.9343 -3161.4091 -1987.4552 189.9084 -151.5592 114.9516 137.4146 73.1378 109.2657 -1550.4807 -1414.8677 -880.3908 44.8944 -1.6880 14.8403 0 -1386.1052746 2.448E-9 2.805E-5 3.7535007,2.1602848,-5.9137856,-0.3206227,-9.0103291,-5.7128665 C01 [X(C19H31N1O4Si1)] -0.2574372 -0.3509046 -0.8635496 @ 0.000006417 0.000023669 0.000008728 0.000059537 -0.000077396 -0.000044240 -0.000023284 0.000011514 0.000031148 -0.000037152 -0.000091768 -0.000091708 0.000012997 0.000019318 0.000026642 -0.000065928 0.000179027 0.000081020 -0.000038825 0.000003923 0.000011981 0.000029659 -0.000026880 0.000004574 0.000010269 0.000045154 0.000001459 0.000021807 -0.000005471 -0.000024298 -0.000058661 -0.000000840 -0.000011496 -0.000004372 -0.000009362 0.000006688 -0.000001090 0.000005716 -0.000017322 0.000012541 -0.000011289 -0.000012839 -0.000011357 -0.000017766 0.000008577 0.000001214 -0.000023796 -0.000024123 0.000098453 -0.000041168 0.000054465 0.000018822 0.000021839 -0.000003757 -0.000017284 0.000018694 0.000009601 -0.000011835 0.000006076 0.000004771 0.000000281 -0.000031785 -0.000006319 -0.000032723 -0.000033708 -0.000043879 0.000102828 0.000019778 -0.000019816 -0.000000982 -0.000049236 0.000016811 -0.000008768 -0.000020056 0.000005186 -0.000002694 0.000003136 0.000010131 0.000003823 -0.000001739 0.000006413 0.000000314 0.000012691 0.000008023 0.000004966 -0.000001099 -0.000004134 -0.000001656 -0.000001187 -0.000001688 0.000006550 -0.000000119 0.000003013 0.000008791 -0.000008520 0.000001281 0.000002065 -0.000000402 0.000002354 0.000008838 -0.000004663 0.000002465 -0.000002822 0.000001605 0.000004823 0.000004305 0.000003699 -0.000010113 0.000003119 0.000008373 -0.000011231 -0.000002070 0.000005928 -0.000002663 -0.000000749 0.000007014 0.000003978 -0.000002734 0.000003623 -0.000003052 -0.000004227 0.000000538 0.000006481 -0.000001164 -0.000012714 -0.000005453 0.000003526 0.000001146 -0.000001009 -0.000002609 -0.000002604 -0.000001524 0.000001965 0.000002317 -0.000002149 -0.000009417 0.000003925 0.000008646 0.000007563 0.000007302 0.000007951 0.000016359 0.000002951 -0.000003339 -0.000016313 0.000024235 0.000011301 -0.000023880 -0.000005605 0.000016774 -0.000027082 -0.000009008 0.000000436 -0.000033412 -0.000008390 -0.000003744 -0.000002353 0.000018249 -0.000009851 -0.000004871 0.000015436 -0.000000091 0.000000848 0.000021863 -0.000005633 0.000002459 -0.000002169 -0.000000248 334.29309999999975 AuxInfo=1/0/N:19,15,16,14,22,23,24,13,20,12,10,25,21,17,18,11,9,7,8,6,4,5,2,3,1/E:(2,3)(5,6,7)/CRV:9.3,12.3,13.3,14.3,15.3,21.1/rA:56SiOOO1ONCCCCCCCCCCC3C3CC3C3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;s2s4;;s2s3s7;s8;s7;s7;s9;s10s12;s7;s9;s9;s6s11;s11;s17;s18;s5s18;s1;s1;s1;s5s20;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000180224 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C19H31NO4Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.29309999999975 0 1 AuxInfo=1/0/N:19,15,16,14,22,23,24,13,20,12,10,25,21,17,18,11,9,7,8,6,4,5,2,3,1/E:(2,3)(5,6,7)/CRV:9.3,12.3,13.3,14.3,15.3,21.1/rA:56SiOOO1ONCCCCCCCCCCC3C3CC3C3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;s2s4;;s2s3s7;s8;s7;s7;s9;s10s12;s7;s9;s9;s6s11;s11;s17;s18;s5s18;s1;s1;s1;s5s20;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32291.inp" -scrdir="/scratch/" chk=000180224-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000180224 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 28 16 16 16 16 14 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 1 1 1 1 27.9769284 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000484 0.000127 0.121948 0.023139 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.321807e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2741.0851685638 320 736 320 99 99 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 56 56 56 1.00e+00 60 F C19H31NO4Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.29309999999975 AuxInfo=1/0/N:19,15,16,14,22,23,24,13,20,12,10,25,21,17,18,11,9,7,8,6,4,5,2,3,1/E:(2,3)(5,6,7)/CRV:9.3,12.3,13.3,14.3,15.3,21.1/rA:56SiOOO1ONCCCCCCCCCCC3C3CC3C3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;s2s4;;s2s3s7;s8;s7;s7;s9;s10s12;s7;s9;s9;s6s11;s11;s17;s18;s5s18;s1;s1;s1;s5s20;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2938323 0.1756184 0.1515533 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= 23436 NPrTT= 116057 LenC2= 21199 LenP2D= 65287. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 8.58D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 306 306 307 307 307 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1385.37072411852 -1385.23880341003 0.131920708492 -1385.59158958063 -0.352786170605 -1383.33495090379 2.256638676843 -1385.97457365358 -2.639622749793 -1386.05002254100 -0.075448887417 -1386.10080276704 -0.050780226045 -1386.10371042881 -0.002907661767 -1386.10492281870 -0.001212389893 -1386.10494753685 -0.000024718142 -1386.10495440726 -0.000006870414 -1386.10533663415 -0.000382226889 -1386.10534205467 -0.000005420523 -1386.10533252057 0.000009534106 -1386.10534323812 -0.000010717557 -1386.10534383927 -0.000000601143 -1386.10534384557 -0.000000006302 -1386.10534384842 -0.000000002856 -1386.10534384861 -0.000000000183 -1386.10534384862 -0.000000000016 -1386.10534384864 -0.000000000020 -1386.10534385 21 1.379679335419e+03 -8.728136740343e+03 3.221266892512e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330238 IEndB= 330238 NGot= 939524096 MDV= 939313219 LenX= 939313219 LenY= 939210378 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523212 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= 820000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.19D-14 1.00D-09 XBig12= 3.72D+02 9.38D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.19D-14 1.00D-09 XBig12= 1.87D+02 4.54D+00. 168 vectors produced by pass 2 Test12= 2.19D-14 1.00D-09 XBig12= 5.34D-01 5.85D-02. 168 vectors produced by pass 3 Test12= 2.19D-14 1.00D-09 XBig12= 2.96D-04 1.24D-03. 87 vectors produced by pass 4 Test12= 2.19D-14 1.00D-09 XBig12= 3.30D-08 1.83D-05. 5 vectors produced by pass 5 Test12= 2.19D-14 1.00D-09 XBig12= 3.98D-12 1.52D-07. 3 vectors produced by pass 6 Test12= 2.19D-14 1.00D-09 XBig12= 1.93D-15 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 767 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.863 -8.049 229.145 -3.817 -1.498 221.933 462.631 -18.300 373.860 -50.020 -3.734 462.407 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15313.700S Fri Oct 6 10:04:04 2017 -65.47243 -18.83427 -18.79621 -18.76304 -18.74826 -14.14944 -10.00922 -9.95854 -9.95509 -9.95477 -9.93328 -9.92567 -9.92412 -9.91769 -9.91330 -9.90021 -9.89087 -9.88832 -9.88692 -9.88034 -9.87842 -9.87328 -9.87313 -9.87211 -9.87047 -5.08999 -3.50329 -3.49911 -3.49900 -1.04056 -1.02136 -0.94512 -0.88232 -0.80065 -0.76523 -0.74392 -0.71894 -0.69078 -0.67724 -0.65896 -0.64985 -0.63407 -0.61599 -0.61337 -0.61130 -0.60794 -0.60337 -0.54799 -0.53687 -0.53025 -0.52015 -0.50426 -0.48162 -0.47639 -0.45522 -0.43595 -0.42797 -0.41798 -0.41164 -0.40694 -0.40317 -0.39920 -0.39511 -0.38701 -0.38284 -0.37753 -0.36955 -0.36795 -0.36260 -0.35950 -0.35801 -0.35738 -0.35512 -0.35265 -0.34884 -0.34575 -0.34176 -0.33792 -0.33485 -0.32896 -0.32313 -0.31905 -0.31718 -0.31050 -0.30342 -0.30117 -0.28901 -0.28295 -0.27792 -0.27173 -0.26826 -0.26257 -0.24831 -0.24749 -0.23440 -0.22609 -0.21511 -0.21221 -0.18559 -0.05039 -0.04006 -0.03275 0.00921 0.03273 0.04995 0.06273 0.06621 0.06869 0.07804 0.08325 0.09051 0.09247 0.09810 0.10099 0.10411 0.10695 0.11549 0.11653 0.12288 0.12373 0.12615 0.12976 0.13255 0.13733 0.13982 0.14320 0.14488 0.14804 0.14875 0.15194 0.15803 0.16364 0.16824 0.17018 0.17147 0.17474 0.17918 0.18179 0.18379 0.18663 0.19029 0.19495 0.19796 0.20552 0.20676 0.21372 0.21625 0.21933 0.22262 0.22557 0.23419 0.23736 0.24273 0.24620 0.24932 0.25590 0.25887 0.26290 0.26988 0.27065 0.28180 0.28410 0.28775 0.29222 0.29486 0.30381 0.30756 0.31012 0.31402 0.32733 0.32891 0.33624 0.34517 0.34866 0.35333 0.35639 0.37012 0.37531 0.37659 0.37948 0.38783 0.39209 0.40147 0.40509 0.41219 0.41748 0.42197 0.42453 0.42788 0.43465 0.44947 0.45559 0.46016 0.46750 0.47046 0.48411 0.48937 0.49712 0.50595 0.51178 0.51941 0.52535 0.52710 0.53600 0.55008 0.55679 0.56232 0.56680 0.58569 0.60202 0.61130 0.62640 0.63350 0.63895 0.64194 0.65061 0.66884 0.68590 0.69920 0.71020 0.72214 0.73834 0.74215 0.76075 0.79536 0.80616 0.81622 0.82260 0.83119 0.85692 0.86850 0.88236 0.89413 0.90424 0.91500 0.91698 0.93928 0.94508 0.94798 0.95527 0.97227 0.98883 0.99982 1.00831 1.02018 1.02596 1.03247 1.04024 1.05054 1.05590 1.07381 1.07722 1.09452 1.09978 1.10239 1.11215 1.11930 1.12959 1.13627 1.14749 1.15130 1.16479 1.17224 1.17563 1.18575 1.19381 1.20001 1.21235 1.22552 1.23586 1.24291 1.24778 1.25657 1.26677 1.28099 1.30607 1.31565 1.32261 1.35870 1.40268 1.41823 1.42709 1.43237 1.45994 1.47830 1.54157 1.63367 1.68011 1.73560 1.85736 1.87316 5.01307 5.03904 5.05952 5.61211 22.36382 22.46026 22.50403 22.52681 22.58919 22.60190 22.60692 22.61448 22.61847 22.63446 22.64131 22.65008 22.66522 22.69560 22.70165 22.72024 22.72619 22.74013 22.75866 31.43544 41.46772 41.54647 41.60317 41.63964 142.95585 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 Si O O O O N 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 H H H H 1.397973 -0.228945 -0.642949 -0.287870 -0.199016 0.003446 0.341972 0.223371 0.292782 -0.430175 -0.383569 -0.456246 -0.456602 -0.831724 -0.760488 -0.775003 0.290342 0.444703 -0.788061 -0.389253 -0.390018 -1.048107 -1.046722 -1.024204 -0.205322 0.214969 0.205719 0.271168 0.202516 0.197157 0.226280 0.196603 0.227072 0.242936 0.237287 0.221184 0.211046 0.247260 0.244363 0.200445 0.257951 0.250642 0.240594 0.250722 0.262224 0.279378 0.233991 0.270061 0.235650 0.232021 0.273566 0.236248 0.228733 0.242904 0.246396 0.262598 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Si O O O O N C C C C C C C C C C C C C C C C C C C 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162 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.5310 33.2796 57.8757 68.9350 73.7301 88.1544 98.0282 102.3651 109.5067 126.1483 129.3360 152.8331 158.9997 167.9415 179.6568 191.2405 194.4939 196.6920 219.7620 220.6497 222.9716 237.0071 242.6636 256.1492 261.8548 264.1869 279.1925 295.7831 302.9823 319.4096 322.6195 330.9697 341.6544 355.5518 366.4378 381.1517 420.3385 431.3204 468.2324 499.7318 505.3138 521.8971 568.4177 584.8068 589.4073 599.9300 620.4622 666.9963 685.1115 693.5505 703.7058 722.0173 729.1428 734.4568 739.8195 753.0877 781.5680 800.2889 813.8770 819.9252 830.0727 835.2779 848.7600 866.5050 874.6279 883.8159 898.8301 912.6332 918.9148 929.1791 936.7252 938.6859 957.4601 971.8946 978.0258 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