Gaussian 09 GINC-KIMIK2029 CBGUSER 000061063 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 278.1974999999998 1 1 AuxInfo=1/0/N:17,18,20,14,22,19,8,11,12,13,6,7,21,15,10,16,9,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,13.3,15.3,16.3,19.4/rA:44OOON4CCCCCC3CCC3C3CC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s1s5;s5;s4s8;s7;s10s12;s6;s2s9;s1s10;s4;s4;s14s15;s13;s3s16;s20s21;s6;s7;s8;s8;s9;s11;s11;s12;s12;s14;s15;s17;s17;s17;s18;s18;s18;s19;s20;s22;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23328.inp" -scrdir="/scratch/" chk=000061063.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000061063 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 16 16 16 14 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 14 15 15 16 17 17 17 18 18 18 19 20 20 21 22 9 16 15 43 21 44 7 11 17 18 6 8 9 10 7 14 23 12 24 11 25 26 15 27 13 16 28 29 13 30 31 20 19 32 19 33 21 34 35 36 37 38 39 40 22 41 22 42 1.4704 1.3684 1.4253 0.9725 1.3572 0.9727 1.4876 1.6256 1.5189 1.5324 1.5177 1.594 1.5401 1.542 1.5667 1.5047 1.0955 1.5257 1.0922 1.6194 1.0965 1.0979 1.5558 1.0965 1.4261 1.3734 1.0946 1.0955 1.5583 1.0938 1.0953 1.3919 1.343 1.0848 1.5087 1.0974 1.3794 1.0938 1.0942 1.0941 1.0938 1.0913 1.0939 1.0861 1.4099 1.0858 1.406 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 15 21 7 7 7 11 11 17 6 6 6 8 8 9 5 5 5 7 7 14 4 4 4 6 6 12 5 5 5 11 11 25 1 1 1 5 5 15 5 5 13 4 4 4 8 8 28 7 7 7 13 13 30 10 10 12 6 6 19 2 2 2 9 9 19 1 1 10 4 4 4 34 34 35 4 4 4 37 37 38 14 14 15 13 13 22 3 3 16 20 20 21 1 2 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 43 44 11 17 18 17 18 18 8 9 10 9 10 10 7 14 23 14 23 23 6 12 24 12 24 24 11 25 26 25 26 26 5 15 27 15 27 27 13 16 16 8 28 29 28 29 29 13 30 31 30 31 31 12 20 20 19 32 32 9 19 33 19 33 33 10 21 21 34 35 36 35 36 36 37 38 39 38 39 39 15 40 40 22 41 41 16 22 22 21 42 42 104.7767 107.7525 108.8598 103.5954 111.9861 112.7992 111.5677 109.2903 107.6123 105.35 118.6806 103.5932 115.4159 116.7641 96.8106 97.8546 112.7734 110.0468 119.9482 112.3899 103.8545 110.4507 134.4169 84.8026 115.017 107.7966 84.5631 116.1532 109.6953 109.8764 106.0115 108.3601 106.2427 107.7874 110.83 105.4908 113.4726 111.3343 107.6511 127.371 109.8143 121.8959 114.1891 106.82 106.5053 110.8122 109.4374 108.8693 102.8328 111.8599 112.9661 110.1312 109.6733 109.2137 119.2583 117.4812 123.2135 120.2818 119.4504 120.1782 109.7861 110.5013 106.1711 116.0456 107.9002 105.8771 112.6947 126.402 120.6548 108.5345 109.1809 108.2789 110.8567 110.364 109.5712 108.0569 110.0028 107.8096 109.9688 110.8077 110.1442 122.3054 119.1298 118.4098 119.5852 120.6923 119.7129 121.3001 120.3926 118.2514 121.6559 118.3991 119.8985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 16 16 16 9 9 43 43 43 44 44 11 11 11 17 17 17 18 18 18 7 7 7 17 17 17 18 18 18 7 7 7 11 11 11 18 18 18 7 7 7 11 11 11 17 17 17 8 8 8 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 8 8 9 9 5 5 5 14 14 14 23 23 23 5 5 7 7 23 23 4 4 4 6 6 6 24 24 24 5 5 5 25 25 25 26 26 26 1 1 1 5 5 5 27 27 27 5 5 16 16 5 5 13 13 7 7 30 30 31 31 10 10 12 12 6 6 32 32 2 2 9 9 33 33 1 1 10 10 13 13 41 41 3 3 16 16 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 9 9 9 16 16 15 15 15 21 21 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 13 13 13 13 13 13 20 20 20 20 19 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 5 15 27 10 21 9 19 33 16 22 6 12 24 6 12 24 6 12 24 8 28 29 8 28 29 8 28 29 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 7 14 23 7 14 23 7 14 23 11 25 26 11 25 26 11 25 26 1 15 27 1 15 27 1 15 27 13 16 13 16 13 16 4 12 24 4 12 24 4 12 24 19 32 19 32 19 32 13 30 31 13 30 31 13 30 31 4 28 29 4 28 29 4 28 29 2 19 33 2 19 33 2 19 33 12 20 12 20 1 21 1 21 10 20 10 20 10 20 22 41 22 41 15 40 15 40 14 40 14 40 14 40 3 22 3 22 21 42 21 42 20 42 20 42 27.4106 -97.3133 146.4487 -14.9109 159.3467 63.0188 -66.231 179.405 -179.0212 -1.7905 -47.366 136.8633 59.7091 -167.7307 16.4986 -60.6556 70.6904 -105.0803 177.7655 -16.5032 -139.371 104.3998 104.1452 -18.7226 -134.9518 -136.9696 100.1626 -16.0666 -61.6022 59.3422 178.5787 -177.2081 -56.2636 62.9729 62.9124 -176.1432 -56.9067 -177.8859 -57.8239 62.3008 -63.2231 56.8389 176.9636 58.0911 178.1531 -61.7222 -61.5899 171.2196 55.7748 167.3028 40.1123 -75.3325 61.5586 -65.6319 178.9233 3.9484 -116.1947 127.3616 136.9052 16.7621 -99.6816 -110.3452 129.5117 13.068 -136.7573 -13.6331 108.0014 96.8008 -140.075 -18.4405 -27.1766 95.9476 -142.4179 -28.6784 140.3987 86.5972 -104.3257 -150.4237 18.6534 96.7354 -86.597 5.6947 -141.2287 35.4389 127.7306 -18.8006 157.867 -109.8413 -33.1834 150.2523 -147.5723 35.8634 85.9241 -90.6402 -131.0733 110.7804 -12.9391 53.2999 -64.8464 171.4342 -53.821 -171.9673 64.3133 40.6825 161.3532 -78.5784 162.791 -76.5384 43.53 -83.5156 37.155 157.2234 -24.8752 101.2882 -140.1673 -146.3115 -20.1481 98.3964 90.0189 -143.8177 -25.2731 -2.3659 175.2219 -170.2452 7.3427 -3.3215 -177.9499 166.4618 -8.1666 -8.0462 174.5117 111.3093 -66.1328 -128.4727 54.0852 -2.1402 178.9866 175.3444 -3.5288 -1.3279 -176.7289 175.2113 -0.1897 155.2626 -29.3047 29.4605 -155.1067 -90.1878 85.2449 6.9944 -170.2939 -179.1655 3.5462 -2.1884 -179.7029 176.6959 -0.8186 -175.7297 1.7482 1.5841 179.0621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 14356 LenP2D= 46955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 3.33D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00239 0.00244 0.00415 0.00703 0.00924 0.01153 0.01220 0.01251 0.01331 0.01663 0.01776 0.01839 0.01914 0.01987 0.02029 0.02084 0.02109 0.02202 0.02233 0.02345 0.02658 0.03213 0.03648 0.03754 0.03944 0.04049 0.04465 0.04612 0.04726 0.04874 0.05091 0.05242 0.05528 0.05652 0.05691 0.05730 0.05753 0.05766 0.05841 0.06075 0.06516 0.06691 0.06890 0.07513 0.07654 0.07776 0.07974 0.08087 0.08725 0.08850 0.09893 0.10532 0.11279 0.11978 0.13380 0.15251 0.15714 0.15844 0.15918 0.15973 0.15989 0.15997 0.15999 0.16001 0.16001 0.16026 0.16127 0.16278 0.16482 0.17135 0.18245 0.19353 0.20902 0.21580 0.22019 0.22315 0.22364 0.22586 0.23851 0.24077 0.24574 0.25410 0.25801 0.26455 0.26850 0.28514 0.29263 0.29895 0.30492 0.31053 0.31321 0.32123 0.33316 0.33917 0.33956 0.34029 0.34079 0.34188 0.34217 0.34254 0.34308 0.34326 0.34338 0.34357 0.34372 0.34388 0.34403 0.34757 0.35011 0.35239 0.35292 0.35399 0.36433 0.37569 0.41022 0.42800 0.43561 0.43934 0.45517 0.48218 0.48821 0.52576 0.52768 0.53322 0.53597 RFO step: Lambda=-6.41751609D-07. 1 2 3 0.00165169 0.00000196 0.00000000 0.00000176 0.00000045 0.00000045 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 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1.66287 2.02310 1.90569 1.93535 1.81336 1.92849 1.84554 1.85007 1.89298 1.82068 1.96511 2.00458 1.92014 2.24110 1.89022 2.10941 2.01854 1.84809 1.84101 1.92090 1.93926 1.88940 1.69879 2.01283 1.97837 1.94504 1.93072 1.89212 2.09454 2.04043 2.14646 2.06209 2.10408 2.11626 1.92810 1.95834 1.82635 1.99492 1.86376 1.88121 1.97345 2.17708 2.12661 1.90573 1.90784 1.90627 1.91378 1.91477 1.91536 1.90790 1.91828 1.89793 1.91588 1.91477 1.90897 2.15097 2.12561 2.00434 2.11483 2.09378 2.07435 2.05428 2.18670 2.04100 2.11917 2.08044 2.08179 0.41529 -1.69892 2.53816 -0.25255 2.77252 0.63259 -1.61569 2.63259 -3.10447 -0.01726 -0.92955 2.72092 0.96260 -2.93550 0.71497 -1.04335 1.16269 -1.47002 3.05485 -0.28496 -2.41710 1.86539 1.73002 -0.40212 -2.40282 -2.43648 1.71457 -0.28613 -1.15986 0.93370 3.02951 -3.04120 -0.94765 1.14816 1.09666 -3.09297 -0.99716 -2.97502 -0.87116 1.21806 -1.01068 1.09319 -3.10078 1.11204 -3.06727 -0.97806 -1.06076 3.02109 0.93351 2.96665 0.76531 -1.32227 1.07988 -1.12146 3.07414 -0.00007 -2.03970 2.21680 2.28858 0.24895 -1.77774 -1.90343 2.34013 0.31344 -2.27825 -0.21124 2.00470 1.85205 -2.36412 -0.14818 -0.40203 1.66498 -2.40226 -0.43875 2.39060 1.49864 -1.95519 -2.56553 0.26382 1.81012 -1.72011 0.08116 -2.40662 0.34633 2.14760 -0.18615 2.56680 -1.91512 -0.64731 2.53553 -2.55459 0.62826 1.47949 -1.62085 -2.59161 1.63298 -0.56259 1.07874 -0.97986 3.10776 -0.84685 -2.90545 1.18217 0.81111 2.90398 -1.28661 2.90165 -1.28866 0.80394 -1.40919 0.68369 2.77628 -0.63067 1.59767 -2.60692 -2.67234 -0.44400 1.63459 1.35063 -2.70422 -0.62562 -0.11916 2.96064 -2.91409 0.16571 -0.01436 -3.04325 2.84299 -0.18590 -0.15816 3.04912 1.95239 -1.12351 -2.22443 0.98286 -0.04160 3.12310 3.03620 -0.08229 -0.02885 -3.09447 3.07119 0.00557 2.82507 -0.38767 0.61228 -2.60046 -1.45644 1.61400 0.14862 -2.94318 -3.11921 0.07217 -0.06759 3.13846 3.05115 -0.02599 -3.03399 0.04310 0.05360 3.13068 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000183 0.000030 0.009336 0.001651 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.409220e-06 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 1 1 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 14 15 15 16 17 17 17 18 18 18 19 20 20 21 22 9 16 15 43 21 44 7 11 17 18 6 8 9 10 7 14 23 12 24 11 25 26 15 27 13 16 28 29 13 30 31 20 19 32 19 33 21 34 35 36 37 38 39 40 22 41 22 42 1.5193 1.4126 1.4558 0.9961 1.3914 0.9899 1.5419 1.6175 1.5222 1.5186 1.5486 1.6062 1.5513 1.5716 1.5787 1.5152 1.1067 1.5357 1.098 1.5863 1.1077 1.1051 1.5688 1.1005 1.4354 1.3976 1.1032 1.1009 1.5681 1.103 1.106 1.4122 1.3592 1.0962 1.5281 1.1101 1.4142 1.1007 1.1011 1.1009 1.1014 1.0987 1.1014 1.0961 1.4174 1.0951 1.4185 1.0969 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 9 15 21 7 7 7 11 11 17 6 6 6 8 8 9 5 5 5 7 7 14 4 4 4 6 6 12 5 5 5 11 11 25 1 1 1 5 5 15 5 5 13 4 4 4 8 8 28 7 7 7 13 13 30 10 10 12 6 6 19 2 2 2 9 9 19 1 1 10 4 4 4 34 34 35 4 4 4 37 37 38 14 14 15 13 13 22 3 3 16 20 20 21 1 2 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 43 44 11 17 18 17 18 18 8 9 10 9 10 10 7 14 23 14 23 23 6 12 24 12 24 24 11 25 26 25 26 26 5 15 27 15 27 27 13 16 16 8 28 29 28 29 29 13 30 31 30 31 31 12 20 20 19 32 32 9 19 33 19 33 33 10 21 21 34 35 36 35 36 36 37 38 39 38 39 39 15 40 40 22 41 41 16 22 22 21 42 42 105.8544 108.214 112.0335 98.7245 110.3885 116.5328 109.737 111.8858 109.1287 103.2276 118.6069 99.7505 115.5219 118.6284 100.8266 94.0244 111.6155 111.0558 121.4087 110.9311 107.2278 107.4245 134.2144 93.3618 112.885 106.4184 95.2741 115.9028 109.1744 110.8907 103.9064 110.5048 105.7456 106.0174 108.4485 104.3318 112.5901 114.8526 110.0022 128.399 108.3068 120.8524 115.6454 105.8731 105.4846 110.0684 111.1149 108.2636 97.3604 115.3266 113.3575 111.4258 110.6176 108.4013 120.0115 116.9173 122.9695 118.1351 120.5674 121.2558 110.4594 112.2394 104.6253 114.2713 106.7918 107.8029 113.0803 124.7284 121.8439 109.1853 109.3063 109.2212 109.6537 109.7115 109.7462 109.3159 109.9133 108.7483 109.7698 109.7014 109.3745 123.2109 121.783 114.8766 121.167 119.9666 118.8535 117.7022 125.2842 116.9444 121.4169 119.198 119.2835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 16 16 16 9 9 43 43 43 44 44 11 11 11 17 17 17 18 18 18 7 7 7 17 17 17 18 18 18 7 7 7 11 11 11 18 18 18 7 7 7 11 11 11 17 17 17 8 8 8 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 8 8 9 9 5 5 5 14 14 14 23 23 23 5 5 7 7 23 23 4 4 4 6 6 6 24 24 24 5 5 5 25 25 25 26 26 26 1 1 1 5 5 5 27 27 27 5 5 16 16 5 5 13 13 7 7 30 30 31 31 10 10 12 12 6 6 32 32 2 2 9 9 33 33 1 1 10 10 13 13 41 41 3 3 16 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 9 9 9 16 16 15 15 15 21 21 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 13 13 13 13 13 13 20 20 20 20 19 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 5 15 27 10 21 9 19 33 16 22 6 12 24 6 12 24 6 12 24 8 28 29 8 28 29 8 28 29 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 7 14 23 7 14 23 7 14 23 11 25 26 11 25 26 11 25 26 1 15 27 1 15 27 1 15 27 13 16 13 16 13 16 4 12 24 4 12 24 4 12 24 19 32 19 32 19 32 13 30 31 13 30 31 13 30 31 4 28 29 4 28 29 4 28 29 2 19 33 2 19 33 2 19 33 12 20 12 20 1 21 1 21 10 20 10 20 10 20 22 41 22 41 15 40 15 40 14 40 14 40 14 40 3 22 3 22 21 42 21 42 20 42 20 23.682 -97.4539 145.3267 -14.3967 158.9185 36.4816 -92.3139 151.0656 -177.9414 -1.0706 -53.2044 155.8652 55.1678 -168.1354 40.9343 -59.7631 66.6725 -84.2579 175.0448 -16.4117 -138.5688 106.7948 99.0253 -23.1318 -137.7682 -139.6888 98.1542 -16.4822 -66.4941 53.4546 173.538 -174.2684 -54.3197 65.7637 62.802 -177.2493 -57.1659 -170.5153 -49.9723 69.7348 -57.9783 62.5647 -177.7281 63.6583 -175.7986 -56.0915 -60.7635 173.092 53.4938 170.0139 43.8694 -75.7287 61.9059 -64.2386 176.1633 -0.0575 -116.913 126.9675 131.0335 14.1779 -101.9416 -109.1147 134.0297 17.9102 -130.4292 -12.0026 114.9389 106.2583 -135.3151 -8.3735 -22.9295 95.4971 -137.5613 -25.1894 136.8871 85.8072 -112.1163 -147.0249 15.0516 103.7103 -98.4992 4.7034 -137.8881 19.9023 123.1049 -10.653 147.1374 -109.66 -37.1591 145.1601 -146.4523 35.8669 84.6759 -93.005 -148.4935 93.5609 -32.2278 61.7173 -56.2282 177.983 -48.5907 -166.5363 67.675 46.583 166.4769 -73.6067 166.3445 -73.7616 46.1548 -80.6346 39.2593 159.1757 -36.3059 91.3816 -149.5145 -153.2965 -25.6091 93.4949 77.2181 -155.0945 -35.9905 -6.8274 169.6156 -166.9303 9.5127 -0.8282 -174.3618 162.8556 -10.678 -8.9981 174.7827 111.9354 -64.2838 -127.4041 56.3766 -2.3875 178.9363 173.9411 -4.7352 -1.6642 -177.3131 175.9998 0.3509 161.9884 -22.088 35.2166 -148.8598 -83.3149 92.6086 8.5317 -168.6031 -178.7104 4.1548 -3.8756 179.8164 174.8151 -1.493 -173.8262 2.4788 3.066 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.1974999999998 AuxInfo=1/0/N:17,18,20,14,22,19,8,11,12,13,6,7,21,15,10,16,9,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,13.3,15.3,16.3,19.4/rA:44OOON4CCCCCC3CCC3C3CC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s1s5;s5;s4s8;s7;s10s12;s6;s2s9;s1s10;s4;s4;s14s15;s13;s3s16;s20s21;s6;s7;s8;s8;s9;s11;s11;s12;s12;s14;s15;s17;s17;s17;s18;s18;s18;s19;s20;s22;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.627251 0.000000 2.900439 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0.21300 0.51372 0.21461 0.51508 0.21285 0.51636 0.21851 0.51416 0.23652 0.51835 0.24001 0.51777 0.21822 0.50944 0.21612 0.51001 0.21710 0.50988 0.22479 0.51159 0.22871 0.51268 0.21242 0.51048 0.22161 0.51266 0.21806 0.51769 0.22651 0.51462 0.24442 0.49242 0.14520 0.48939 0.13494 -13.2082 -4.0729 -0.2587 13.8244 -69.7931 -112.5180 -118.1802 -13.6108 -11.9161 3.7697 30.3707 -12.3542 -18.0164 -13.6108 -11.9161 3.7697 -117.8277 -46.4099 -0.3930 -0.7059 -97.1738 -6.7120 -19.3218 6.0962 -3.4309 0.0687 -3076.3761 -1942.6959 -899.2270 -264.8158 -111.7917 -171.5734 61.1472 -14.8783 -12.4003 -880.0036 -831.5056 -463.2667 -18.0152 -8.1191 12.3246 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1974999999998 AuxInfo=1/0/N:17,18,20,14,22,19,8,11,12,13,6,7,21,15,10,16,9,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,13.3,15.3,16.3,19.4/rA:44OOON4CCCCCC3CCC3C3CC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s1s5;s5;s4s8;s7;s10s12;s6;s2s9;s1s10;s4;s4;s14s15;s13;s3s16;s20s21;s6;s7;s8;s8;s9;s11;s11;s12;s12;s14;s15;s17;s17;s17;s18;s18;s18;s19;s20;s22;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.704592 0.000000 2.872203 4.528837 0.000000 5.616469 6.724199 7.534203 0.000000 2.452662 3.814433 4.787194 3.200959 0.000000 3.729703 4.311583 5.813936 2.515432 1.548554 0.000000 4.526782 5.694660 6.181707 1.541877 2.287659 1.578677 0.000000 3.536654 5.116332 5.884844 2.711798 1.606182 2.473076 2.574427 0.000000 1.519347 2.485349 4.310384 4.663871 1.551273 2.665488 3.785392 2.670830 0.000000 2.344484 4.197191 3.699064 3.843694 1.571594 2.385846 2.507846 2.732878 2.406706 0.000000 4.995819 6.185436 7.297970 1.617522 2.705982 2.654720 2.397993 1.586322 3.927471 3.813649 0.000000 4.894328 6.121083 5.831984 2.835179 3.202066 2.595424 1.535709 3.842203 4.540809 2.602088 3.892129 0.000000 3.672882 5.252216 4.276477 3.804845 2.707863 2.813434 2.331179 3.670362 3.748353 1.435368 4.333792 1.568112 0.000000 3.892763 3.741134 5.609904 3.829917 2.534290 1.515220 2.698386 3.863173 3.031910 2.849107 4.157083 3.004615 3.052367 0.000000 2.505589 1.455797 4.846159 5.310776 2.595599 2.911523 4.366954 3.909394 1.568768 3.302585 4.818487 4.978604 4.348830 2.541227 0.000000 1.412599 3.630342 2.401188 5.187585 2.408946 3.494599 3.893387 3.589699 2.340197 1.397597 4.930677 3.883294 2.463959 3.627154 3.217750 0.000000 6.539331 8.006111 8.136390 1.522244 4.291232 3.871436 2.515950 3.561296 5.813537 4.591754 2.568390 3.279288 4.302589 5.134309 6.643369 5.926928 0.000000 6.674296 7.282589 8.694102 1.518612 4.234859 3.121886 2.602984 3.916875 5.533912 5.012861 2.598814 3.686477 4.890583 4.121204 5.831923 6.340608 2.477591 0.000000 3.359266 2.477565 5.130010 4.966387 2.862389 2.466929 3.849373 4.345744 2.601326 3.206999 4.955236 4.156081 3.770814 1.359227 1.528093 3.462973 6.300808 5.308167 0.000000 4.188385 5.801679 3.775407 5.151006 3.932090 4.148234 3.706126 4.939549 4.681211 2.426912 5.710121 2.619833 1.412205 4.074018 5.189978 2.799470 5.461622 6.211159 4.571500 0.000000 2.504319 4.420533 1.391443 6.266142 3.767360 4.670756 4.874374 4.903600 3.686683 2.457425 6.196427 4.449477 2.888899 4.558806 4.321392 1.414220 6.835388 7.430091 4.360016 2.473384 0.000000 3.743635 5.470929 2.495733 6.215167 4.338703 4.908913 4.765337 5.429845 4.662248 2.796862 6.490694 3.920456 2.464829 4.732846 5.195461 2.414613 6.595729 7.344251 4.844802 1.417443 1.418547 0.000000 4.399292 4.626394 6.748763 2.485293 2.203242 1.106707 2.228302 2.635000 3.075427 3.398888 2.379813 3.484028 3.898455 2.124616 3.171579 4.423755 3.993749 2.689056 2.913569 5.249817 5.679197 6.001236 0.000000 4.111593 5.767556 5.702288 1.944634 2.059944 2.162817 1.098024 2.015677 3.589562 2.104847 2.276885 1.968263 2.177428 3.383021 4.532527 3.438080 2.495450 3.351796 4.310375 3.498253 4.424886 4.407628 2.851116 0.000000 3.641184 5.023911 6.233969 3.584049 2.230599 3.193351 3.607713 1.107711 2.678681 3.523992 2.141979 4.909702 4.643604 4.470395 3.932600 4.083000 4.459181 4.594716 4.701285 5.858468 5.444730 6.178957 3.099413 3.122662 0.000000 3.715797 5.756191 5.685409 3.139098 2.250976 3.279378 2.963299 1.105085 3.277998 2.799779 2.228395 3.968966 3.635775 4.614409 4.683240 3.563711 3.535298 4.541856 5.112219 4.748305 4.714917 5.175687 3.634084 2.045265 1.764258 0.000000 2.085003 2.885836 4.946442 5.079623 2.247770 3.403167 4.479466 2.748749 1.100478 3.314581 4.019247 5.428110 4.702254 3.960008 2.202983 3.179419 6.202777 5.930743 3.499286 5.659690 4.500986 5.580338 3.533880 4.187604 2.304139 3.357968 0.000000 5.757498 7.142712 7.982911 2.193076 3.630836 3.737269 3.241872 2.221377 4.800717 4.614848 1.103210 4.627641 5.089067 5.245856 5.821387 5.687041 2.510713 3.116542 6.040902 6.404365 6.906268 7.178539 3.464607 2.926574 2.566047 2.452746 4.749586 0.000000 5.329722 6.053169 7.845486 2.186168 3.084100 2.778578 2.997540 2.233110 4.037952 4.427938 1.100945 4.531288 5.027139 4.140558 4.663060 5.468862 3.363478 2.526309 4.843240 6.431904 6.803390 7.185985 2.068677 3.160073 2.395762 3.119352 4.017868 1.786175 0.000000 5.413407 6.206179 6.242492 3.443184 3.826787 2.892966 2.241466 4.671750 5.003931 3.283759 4.616383 1.102985 2.222428 2.798791 5.107900 4.439305 4.023876 3.891466 3.999266 2.984514 4.901565 4.283742 3.703007 2.958933 5.682683 4.950438 5.962309 5.435514 5.068016 0.000000 5.711345 7.162736 6.404172 3.106908 4.055726 3.577228 2.220033 4.397977 5.462333 3.367190 4.309097 1.106033 2.214438 4.103960 6.034820 4.605020 3.009702 4.000012 5.259525 2.923803 5.015532 4.292061 4.373697 2.385220 5.503258 4.305330 6.288970 4.828868 5.079171 1.791671 0.000000 4.847545 4.610099 6.206686 4.110740 3.489981 2.277450 3.004721 4.720968 4.109157 3.542537 4.791786 2.923756 3.303699 1.096159 3.542288 4.384344 5.305109 4.171509 2.143639 4.165722 5.102751 4.999029 2.806229 3.866366 5.426543 5.408142 5.054588 5.847230 4.788823 2.326230 3.950793 0.000000 3.385970 2.041505 5.902139 5.413220 3.089242 3.198988 4.744216 4.091392 2.167841 4.142636 4.776312 5.587069 5.183852 2.992144 1.110089 4.212788 6.836785 5.730725 2.145844 6.156152 5.392573 6.259240 3.062914 4.994833 3.913158 5.013872 2.356831 5.755032 4.376970 5.693457 6.639015 3.956880 0.000000 7.096856 8.486985 8.435666 2.151731 4.896758 4.272982 2.798720 4.443834 6.444077 4.956018 3.529038 3.084640 4.347634 5.310811 7.138831 6.322323 1.100681 2.729055 6.575988 5.362136 7.079784 6.627743 4.501191 2.994672 5.414220 4.415252 6.966507 3.595305 4.236600 3.656491 2.571222 5.260255 7.401196 0.000000 6.118935 7.910563 7.541634 2.153594 4.109432 4.075192 2.693176 3.286690 5.603563 4.212854 2.733033 3.314270 3.992383 5.375864 6.635613 5.448554 1.101098 3.435117 6.432331 5.047938 6.282755 6.066764 4.382364 2.212728 4.209105 2.932279 5.967665 2.557725 3.739864 4.259049 2.953378 5.663701 6.943085 1.799766 0.000000 7.334819 8.745412 9.088874 2.152371 5.051092 4.645610 3.467081 4.075132 6.509552 5.545008 2.829957 4.357848 5.373145 5.968808 7.354704 6.848120 1.100921 2.682769 7.107794 6.549727 7.822833 7.652069 4.545738 3.443762 4.791230 4.073375 6.755559 2.410351 3.459956 5.044793 4.086991 6.165221 7.416406 1.800262 1.800987 0.000000 7.399524 8.032676 9.550738 2.150741 4.954508 4.012565 3.524951 4.329718 6.201148 5.866003 2.803259 4.685844 5.845311 5.104556 6.577733 7.167934 2.737672 1.101371 6.211633 7.181880 8.314191 8.288543 3.417155 4.086882 4.844236 4.919097 6.435472 2.983769 2.586606 4.965147 4.889742 5.222902 6.352114 3.134810 3.723097 2.477649 0.000000 6.365829 6.589046 8.519519 2.156399 4.012556 2.725224 2.793174 3.967510 5.105090 4.946296 2.849591 3.910859 4.970984 3.508244 5.150893 6.179394 3.437901 1.098748 4.596864 6.305554 7.320721 7.349446 2.050860 3.665449 4.519559 4.793399 5.507060 3.602907 2.439535 3.943099 4.478628 3.591239 4.936923 3.710285 4.280116 3.713040 1.799695 0.000000 7.287230 7.888616 9.047254 2.143435 4.902971 3.674960 2.924836 4.758136 6.255855 5.411158 3.549240 3.573162 4.994377 4.426172 6.467004 6.778773 2.665752 1.101357 5.719391 6.190139 7.726017 7.442571 3.452765 3.771185 5.547666 5.272687 6.778189 4.014272 3.608109 3.583745 3.717991 4.207277 6.463533 2.449938 3.691673 2.961549 1.801071 1.795306 0.000000 4.046721 2.602674 5.391867 5.942021 3.929185 3.488425 4.787722 5.437449 3.522334 4.069695 6.027749 4.875708 4.470223 2.149075 2.223926 4.135321 7.260663 6.165022 1.096148 5.033329 4.776477 5.198641 3.896545 5.301016 5.771821 6.176941 4.380856 7.119517 5.875822 4.526313 5.965169 2.505337 2.761178 7.442374 7.420397 8.089164 7.094444 5.397726 6.470902 0.000000 5.277571 6.754143 4.655273 5.569941 4.860907 4.847873 4.202586 5.787618 5.710522 3.431194 6.366166 2.837894 2.176829 4.699671 6.124328 3.893140 5.705690 6.522595 5.330066 1.095120 3.451004 2.169469 5.921006 4.118256 6.769962 5.574466 6.703458 7.016618 7.105020 2.995935 2.846355 4.551739 7.062809 5.397168 5.354177 6.800600 7.508186 6.697527 6.317667 5.695435 0.000000 4.658405 6.264223 2.764980 7.222467 5.433661 5.967884 5.776634 6.506923 5.686892 3.893497 7.559301 4.791591 3.448417 5.689107 6.142157 3.413988 7.509794 8.333178 5.750295 2.174666 2.176588 1.096869 7.065301 5.431461 7.247421 6.196538 6.587447 8.217872 8.272553 5.056771 5.036060 5.851093 7.228703 7.457438 6.954261 8.575041 9.291173 8.358606 8.356083 5.966639 2.481128 0.000000 2.117157 0.996080 3.588441 6.898703 3.812700 4.552797 5.761816 5.133014 2.486105 3.884939 6.370792 6.045930 4.962047 4.064263 2.004500 3.029832 8.059824 7.631331 2.916368 5.334727 3.644483 4.802942 5.049118 5.685920 5.101922 5.597126 2.959160 7.279781 6.402904 6.218544 7.026184 4.923531 2.831932 8.529978 7.837238 8.855067 8.411955 7.049000 8.206350 3.079717 6.322086 5.536591 0.000000 3.852839 5.343129 0.989853 8.251349 5.656299 6.591125 6.854881 6.758035 5.264730 4.438811 8.129786 6.320121 4.773562 6.299109 5.717046 3.250151 8.768428 9.410381 5.857970 3.996165 1.987290 2.593420 7.571411 6.392050 7.165785 6.501645 5.931915 8.801265 8.717035 6.669492 6.804318 6.779081 6.793255 8.980005 8.151675 9.754564 10.300024 9.268160 9.681631 6.011235 4.704367 2.444379 4.405441 0.000000 0.4830295 0.2543586 0.2090324 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 258 258 258 258 258 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 14324 LenP2D= 46783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 3.69D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 258 258 259 260 260 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -977.545375885047 -977.018624177416 0.526751707631 -977.590230609193 -0.571606431777 -977.857570434893 -0.267339825700 -977.849888015320 0.007682419573 -977.860880424558 -0.010992409238 -977.873944289291 -0.013063864734 -977.874153519933 -0.000209230642 -977.874202014003 -0.000048494070 -977.874210582504 -0.000008568501 -977.874281722189 -0.000071139685 -977.874282670443 -0.000000948254 -977.874282604673 0.000000065770 -977.874283073594 -0.000000468921 -977.874283099113 -0.000000025519 -977.874283100976 -0.000000001863 -977.874283101066 -0.000000000090 -977.874283101088 -0.000000000023 -977.874283101 18 9.742686600532e+02 -6.249619135697e+03 2.301588130287e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.19652306e+00 -1.60239825e+00 -1.01787204e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 7 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 0.013784418 0.016760182 0.014096838 0.010602257 0.022750026 -0.000914400 0.017220636 0.017302777 0.014659939 -0.042459676 0.024847971 -0.012220585 0.008538022 -0.006077023 0.007318189 -0.006787671 0.000383984 -0.009594385 0.031249740 -0.009433953 0.036797037 -0.014478284 -0.010972993 -0.008038558 -0.019266910 0.026549909 0.015553737 -0.029843150 -0.019391422 -0.012343761 0.022325562 -0.000238267 -0.006199759 0.001881650 -0.001572529 -0.030223091 -0.017105285 0.014386164 0.006124987 -0.007999629 -0.011769088 -0.004409104 -0.002745546 -0.000876694 -0.009780860 -0.003022759 -0.007366453 -0.001151061 0.002028523 0.004811231 0.003069557 -0.001931871 -0.004574451 0.007109551 -0.002961587 -0.003430668 0.001000272 0.007586195 -0.005378162 -0.002147256 0.004230708 -0.021674624 -0.010740083 -0.011113333 -0.006638971 -0.005401361 -0.010276235 0.003100421 0.004396540 0.027448654 0.009979445 0.017694294 -0.002013388 0.005592350 0.003680674 0.001827931 -0.003381818 0.002930476 0.003044795 0.002203289 0.003551705 -0.002251478 -0.003614053 0.003060198 -0.003014875 0.002304163 -0.002695905 0.001280222 -0.004663219 -0.008995812 -0.004179042 -0.005469809 -0.001178714 -0.003787452 -0.003285618 -0.007225181 0.000892043 0.006774923 0.004455577 -0.001219046 -0.003156439 -0.002447215 0.002964107 -0.003732826 0.001948208 -0.003698131 -0.000728541 0.001889866 -0.005635168 0.002289800 0.000088367 0.002395012 0.003628321 -0.001469551 -0.002333359 -0.001429938 -0.003977530 0.006756405 0.005400743 -0.002397315 -0.000803526 -0.004513434 -0.004166132 0.005344048 -0.003762139 -0.000543045 0.012980193 -0.012351730 0.000784233 0.014546277 -0.009580834 -0.001949582 0.042459676 0.011221549 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -977.911462728341 -977.911539840513 -0.000077112172 -977.911538143979 0.000001696534 -977.911541151020 -0.000003007041 -977.911473580296 0.000067570723 -977.911474510271 -0.000000929975 -977.911474317856 0.000000192415 -977.911474818953 -0.000000501097 -977.911474845661 -0.000000026707 -977.911474846904 -0.000000001243 -977.911474847215 -0.000000000312 -977.911474847220 -0.000000000005 -977.911474847281 -0.000000000060 -977.911474847 13 9.731137609746e+02 -6.216029453143e+03 2.285669926131e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.903531 -18.894415 -18.844615 -14.280277 -10.113368 -10.099334 -10.098486 -10.096517 -10.079405 -10.077789 -10.071056 -10.068654 -10.063354 -10.061533 -10.057973 -10.052883 -10.038581 -10.032571 -10.019576 -10.018451 -10.016632 -10.011569 -1.088290 -1.077759 -1.071863 -1.018044 -0.941667 -0.888416 -0.860208 -0.853631 -0.833090 -0.815754 -0.806094 -0.786652 -0.773634 -0.760088 -0.729360 -0.701164 -0.689951 -0.671971 -0.662988 -0.648692 -0.625091 -0.614171 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0.269800 0.277611 0.284745 0.293678 0.300570 0.309562 0.314402 0.318444 0.337644 0.341719 0.344219 0.353257 0.357571 0.362243 0.371004 0.389830 0.399372 0.410473 0.417306 0.429561 0.450121 0.459521 0.463186 0.469702 0.480608 0.495420 0.505941 0.511936 0.531616 0.546357 0.547943 0.564699 0.577563 0.589738 0.604120 0.618142 0.629787 0.635234 0.655702 0.671359 0.681728 0.701346 0.708094 0.717337 0.743211 0.760773 0.771323 0.782039 0.788344 0.804755 0.810125 0.827318 0.834254 0.845698 0.861868 0.869383 0.886059 0.895752 0.897069 0.913830 0.930928 0.937584 0.939621 0.955053 0.957063 0.970709 0.981516 0.986131 0.992985 1.012292 1.021017 1.042685 1.044747 1.058261 1.070846 1.079219 1.102071 1.105715 1.111583 1.126468 1.173875 1.188960 1.231759 1.267948 1.298679 1.317135 1.335747 1.399125 1.429262 1.538069 1.634368 1.643583 1.735789 22.203074 22.326623 22.366887 22.416881 22.424043 22.434608 22.449251 22.474157 22.484548 22.498914 22.529096 22.551512 22.564800 22.584226 22.598965 22.613686 22.625112 22.694951 31.361933 41.420031 41.435229 41.467202 29.116414 29.116550 29.117779 22.049330 15.958473 15.955707 15.955240 15.955816 15.955817 15.957590 15.957488 15.952348 15.959128 15.957284 15.955649 15.956392 15.955359 15.952155 15.954952 15.954791 15.954745 15.955026 2.378934 1.758867 2.580090 2.537299 1.396918 1.507700 1.484978 1.487265 1.438150 1.609504 1.650218 1.602147 1.654534 1.671305 1.485840 1.556065 1.446017 1.516068 1.491029 1.527362 1.296538 1.329896 1.304464 1.497764 1.395623 1.353738 1.266997 1.267655 1.256788 1.352698 1.145766 1.300950 1.177561 1.198083 1.427579 1.303789 1.290436 1.425930 1.318885 1.432626 1.386896 1.303441 1.419158 1.522584 1.380081 1.380904 1.652815 1.586283 1.804684 2.113805 1.647039 2.007558 1.538502 2.154544 1.244646 1.696791 2.076610 1.912452 1.631824 1.466456 1.699728 1.669108 1.867866 1.793973 1.682134 1.650446 1.662218 1.558288 1.241482 1.299444 1.465357 1.347714 1.493280 1.406606 1.387801 1.508998 1.525388 1.326149 1.480042 1.272493 1.413165 1.682030 1.427837 1.451666 1.593372 1.711796 1.505750 1.550850 1.515324 1.505530 1.531834 1.641230 2.133197 1.607086 1.556892 1.756365 1.842216 1.543226 1.752755 1.439118 1.636003 1.698559 1.573223 1.587710 1.777277 1.525163 1.870893 1.647870 1.875284 1.967295 1.543960 1.437340 1.562167 1.791847 1.620017 1.825986 1.440971 2.022306 1.951454 1.586980 1.631202 1.922370 2.084718 1.706712 1.939751 1.713037 1.678464 1.813642 2.073303 1.711130 2.019290 2.063534 1.767823 1.688907 2.144103 2.182946 1.825430 2.006668 1.753948 2.003817 1.912105 1.831759 2.053329 1.960083 2.040584 2.094516 1.981087 1.989601 2.225599 2.114273 2.250560 2.177593 2.617560 2.498094 2.271911 2.206641 2.014901 2.493184 2.236723 2.303548 2.080438 2.448220 2.331019 2.260992 2.395317 2.677351 2.451886 2.355684 2.506825 2.585634 2.775373 2.721870 2.699240 2.818256 2.938707 2.918967 2.917224 2.770579 2.893407 3.001419 2.996530 2.879348 2.764526 2.923960 2.856785 2.889735 2.886159 2.768505 2.979442 2.797029 2.828500 2.709222 2.676812 2.837908 2.797954 2.794749 2.728059 2.713703 2.870778 2.875543 2.897420 2.800657 2.687739 2.884813 2.892555 2.783832 3.027169 3.078517 3.193409 2.994764 2.929126 3.000297 3.289753 3.323138 3.007120 3.465741 4.158629 5.048036 5.123030 5.069385 57.411136 57.405835 57.388304 57.402823 57.397153 57.404911 57.414066 57.404521 57.408154 57.405281 57.387187 57.386031 57.411570 57.397203 57.406856 57.398863 57.384997 57.390282 80.066726 105.845658 105.847066 105.840707 9.731137609746D+02 PT5172.700S Sun Jun 4 08:31:38 2017 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 O O O N 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 -0.189963 -0.395010 -0.376257 -0.212104 0.233470 -0.230070 0.103666 -0.533172 -0.282926 -0.022460 -0.369536 -0.615624 0.372802 -0.265572 -0.136005 0.061052 -0.598653 -0.596139 -0.262613 -0.441487 0.188881 -0.408409 0.258726 0.221687 0.272474 0.273661 0.266474 0.271672 0.272066 0.265125 0.249319 0.241640 0.264019 0.274440 0.272884 0.265325 0.259701 0.274906 0.267913 0.269284 0.255799 0.240965 0.362378 0.375671 1.00000 -10.09933 -10.09849 -10.09652 -10.07941 -10.07779 -10.07106 -10.06865 -10.06335 -10.06153 -10.05797 -10.05288 -10.03858 -10.03257 -10.01958 -10.01845 -10.01663 -10.01157 -1.08829 -1.07776 -1.07186 -1.01804 -0.94167 -0.88842 -0.86021 -0.85363 -0.83309 -0.81575 -0.80609 -0.78665 -0.77363 -0.76009 -0.72936 -0.70116 -0.68995 -0.67197 -0.66299 -0.64869 -0.62509 -0.61417 -0.60297 -0.59759 -0.57910 -0.57261 -0.56412 -0.56026 -0.54742 -0.54643 -0.54337 -0.52818 -0.52426 -0.51522 -0.51263 -0.50990 -0.50844 -0.49741 -0.48629 -0.48436 -0.47724 -0.47679 -0.46678 -0.46315 -0.45125 -0.44441 -0.43558 -0.42282 -0.41877 -0.40415 -0.40126 -0.39260 -0.38341 -0.36610 -0.33893 -0.31636 -0.30994 -0.29152 -0.15715 -0.15281 -0.14410 -0.12818 -0.11322 -0.09589 -0.08947 -0.07869 -0.07783 -0.06413 -0.05633 -0.05320 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13244 0.85922 0.95246 0.92834 1.13311 0.99549 1.26725 0.32513 0.23031 0.42681 1.13235 0.85944 0.94777 0.91186 0.95241 1.16514 1.32165 0.22436 0.40169 0.51647 1.13230 0.85943 0.95065 0.89582 0.98580 1.20278 1.26786 0.22142 0.40186 0.47396 1.15953 0.83067 0.82261 0.86465 0.99041 0.98555 0.98451 0.15044 0.16475 0.22846 1.17441 0.81372 0.71698 0.58723 0.86506 0.84917 0.84250 -0.02306 -0.01767 -0.04317 1.17429 0.81390 0.71620 0.65842 0.88732 0.85545 0.88771 0.15212 0.08075 0.01655 1.17440 0.81373 0.72005 0.64173 0.70752 0.90022 0.96119 -0.06060 -0.02762 0.11163 1.17434 0.81405 0.72008 0.68105 0.80041 0.94965 0.88874 0.06076 0.30836 0.16725 1.17450 0.81381 0.73955 0.67326 0.73691 0.84804 0.94420 0.11152 0.07159 0.21310 1.17433 0.81372 0.73872 0.46014 0.88761 0.85788 0.85749 0.00267 0.09541 0.10857 1.17450 0.81397 0.73765 0.67464 0.90561 0.88008 0.77803 0.14106 0.16104 0.11626 1.17426 0.81407 0.71922 0.71414 0.85259 0.89607 0.92198 0.14296 0.17103 0.20510 1.17436 0.81389 0.74681 0.41834 0.86708 0.88661 0.82906 -0.04880 -0.06848 -0.02937 1.17438 0.81404 0.74843 0.50394 0.86911 0.83903 0.89668 0.09984 0.17613 0.12641 1.17441 0.81404 0.74042 0.58026 0.76411 0.91808 0.87744 0.06080 0.16391 0.00086 1.17434 0.81376 0.76552 0.34595 0.94699 0.79927 0.82363 0.05397 0.04401 0.16079 1.17429 0.81418 0.73766 0.71747 0.93144 0.78607 0.95691 0.17679 0.09141 0.21013 1.17428 0.81421 0.73697 0.72306 0.86846 0.92112 0.88908 0.14421 0.18199 0.14969 1.17448 0.81402 0.75761 0.55108 0.87147 0.80016 0.90519 0.12395 0.14483 0.08369 1.17435 0.81405 0.74778 0.57448 0.89697 0.88540 0.84137 0.08621 0.18484 0.22083 1.17438 0.81395 0.76950 0.33057 0.77742 0.91907 0.85504 0.00956 0.09259 0.12782 1.17433 0.81411 0.74544 0.55595 0.92085 0.87405 0.83222 0.11944 0.12857 0.17248 0.51710 0.23131 0.52051 0.21214 0.50807 0.21980 0.51086 0.20826 0.51586 0.20741 0.51133 0.21647 0.51344 0.20967 0.51054 0.23006 0.50892 0.24855 0.51282 0.24971 0.51150 0.24677 0.50730 0.22160 0.50776 0.22174 0.50729 0.22861 0.50707 0.22793 0.50916 0.21347 0.50662 0.22464 0.50769 0.22635 0.51358 0.23876 0.51017 0.24832 0.47242 0.14887 0.47846 0.14226 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 O O O N 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 -0.250564 -0.433134 -0.391890 -0.181571 0.234821 -0.242716 0.057743 -0.564699 -0.326477 0.003454 -0.382838 -0.611422 0.410482 -0.247991 -0.094325 0.071779 -0.596347 -0.603078 -0.226476 -0.426268 0.130110 -0.337436 0.251593 0.267348 0.272138 0.280885 0.276732 0.272196 0.276892 0.259399 0.242526 0.237472 0.241733 0.271102 0.270499 0.264104 0.264998 0.277373 0.268741 0.265958 0.247662 0.241509 0.378704 0.379280 1.00000 -5.03483479e+00 -1.60331110e+00 6.11389243e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -12.7973 -4.0752 0.1554 13.4314 -64.8532 -115.5648 -117.7425 -13.8507 -10.1856 6.9498 34.5337 -16.1780 -18.3557 -13.8507 -10.1856 6.9498 -97.0252 -48.6781 4.0287 -2.7280 -90.5531 -2.6316 -20.1949 4.0658 -1.9021 8.1069 -2956.8320 -2040.1788 -907.6263 -278.8694 -65.0054 -183.4785 32.8385 18.1244 -44.4064 -892.4995 -844.0969 -465.7268 -3.3329 1.0035 10.0389 0 -977.9114748 5.101E-9 6.637E-5 25.6749289,-12.0279125,-13.6470164,-10.2976248,-7.5727175,5.1670249 C01 [X(C18H22N1O3)] -4.887251 -1.6168449 0.0503478 @ -0.000088463 0.000167793 0.000142095 0.000126897 -0.000055413 -0.000012093 0.000020898 0.000006365 0.000030801 -0.000070275 0.000035735 -0.000117233 0.000150505 0.000147803 -0.000124949 -0.000054537 0.000064529 -0.000041384 0.000091673 -0.000320284 0.000141154 -0.000040175 0.000009549 0.000137267 0.000017617 -0.000129939 0.000101846 0.000016638 -0.000037332 -0.000009991 -0.000052991 0.000027048 0.000088969 0.000020083 0.000137336 -0.000051842 -0.000116569 0.000003408 0.000015141 0.000126948 0.000014675 0.000000402 -0.000079776 -0.000049552 -0.000133881 0.000020341 -0.000189352 -0.000106528 0.000036243 0.000063454 0.000003364 -0.000006583 -0.000013607 0.000010378 -0.000097111 0.000020444 0.000095171 0.000102933 0.000011142 0.000050684 -0.000031987 0.000055138 0.000002031 -0.000076261 -0.000027498 -0.000020764 0.000025996 -0.000058139 -0.000064298 0.000053904 -0.000017656 -0.000131910 -0.000020700 0.000014020 0.000015087 -0.000010178 0.000007956 0.000007538 0.000024677 -0.000015493 -0.000012982 0.000002560 0.000009251 0.000021600 -0.000012659 -0.000017796 0.000014933 -0.000019448 0.000028110 0.000010969 0.000007650 -0.000002722 0.000011194 -0.000026183 0.000034865 -0.000008697 -0.000027574 -0.000002396 -0.000035175 -0.000004932 -0.000020271 0.000003102 -0.000016308 -0.000009098 0.000003124 -0.000000223 -0.000011224 -0.000003406 0.000010567 0.000004718 -0.000003035 0.000007978 -0.000001094 -0.000007893 0.000005196 -0.000001740 0.000009410 0.000027644 0.000025728 0.000000198 -0.000003457 0.000001439 0.000001207 0.000007209 0.000011750 0.000011807 -0.000033345 0.000068750 -0.000028855 -0.000014424 0.000009599 -0.000014556 278.1974999999998 AuxInfo=1/0/N:17,18,20,14,22,19,8,11,12,13,6,7,21,15,10,16,9,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,13.3,15.3,16.3,19.4/rA:44OOON4CCCCCC3CCC3C3CC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s1s5;s5;s4s8;s7;s10s12;s6;s2s9;s1s10;s4;s4;s14s15;s13;s3s16;s20s21;s6;s7;s8;s8;s9;s11;s11;s12;s12;s14;s15;s17;s17;s17;s18;s18;s18;s19;s20;s22;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000061063 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H22NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1974999999998 1 1 AuxInfo=1/0/N:17,18,20,14,22,19,8,11,12,13,6,7,21,15,10,16,9,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,13.3,15.3,16.3,19.4/rA:44OOON4CCCCCC3CCC3C3CC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s1s5;s5;s4s8;s7;s10s12;s6;s2s9;s1s10;s4;s4;s14s15;s13;s3s16;s20s21;s6;s7;s8;s8;s9;s11;s11;s12;s12;s14;s15;s17;s17;s17;s18;s18;s18;s19;s20;s22;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24039.inp" -scrdir="/scratch/" chk=000061063-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 000061063 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 16 16 16 14 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000379 0.000104 0.026148 0.009196 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.242529e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1979.3343117375 264 616 264 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 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 0 278.1974999999998 AuxInfo=1/0/N:17,18,20,14,22,19,8,11,12,13,6,7,21,15,10,16,9,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,13.3,15.3,16.3,19.4/rA:44OOON4CCCCCC3CCC3C3CC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s1s5;s5;s4s8;s7;s10s12;s6;s2s9;s1s10;s4;s4;s14s15;s13;s3s16;s20s21;s6;s7;s8;s8;s9;s11;s11;s12;s12;s14;s15;s17;s17;s17;s18;s18;s18;s19;s20;s22;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.704592 0.000000 2.872203 4.528836 0.000000 5.616469 6.724199 7.534204 0.000000 2.452662 3.814433 4.787194 3.200959 0.000000 3.729703 4.311583 5.813936 2.515433 1.548554 0.000000 4.526782 5.694660 6.181706 1.541878 2.287659 1.578677 0.000000 3.536654 5.116332 5.884844 2.711797 1.606182 2.473076 2.574427 0.000000 1.519347 2.485348 4.310384 4.663871 1.551273 2.665488 3.785392 2.670830 0.000000 2.344484 4.197191 3.699063 3.843694 1.571595 2.385847 2.507847 2.732878 2.406707 0.000000 4.995819 6.185436 7.297970 1.617522 2.705981 2.654721 2.397993 1.586322 3.927471 3.813649 0.000000 4.894327 6.121083 5.831984 2.835179 3.202066 2.595424 1.535709 3.842203 4.540809 2.602089 3.892129 0.000000 3.672882 5.252216 4.276477 3.804846 2.707864 2.813435 2.331179 3.670362 3.748353 1.435369 4.333792 1.568112 0.000000 3.892762 3.741133 5.609903 3.829918 2.534291 1.515220 2.698387 3.863173 3.031909 2.849107 4.157083 3.004615 3.052367 0.000000 2.505589 1.455796 4.846159 5.310777 2.595599 2.911523 4.366954 3.909395 1.568768 3.302585 4.818487 4.978605 4.348830 2.541227 0.000000 1.412599 3.630342 2.401188 5.187585 2.408946 3.494599 3.893387 3.589699 2.340197 1.397596 4.930677 3.883294 2.463960 3.627154 3.217750 0.000000 6.539330 8.006110 8.136390 1.522243 4.291231 3.871436 2.515949 3.561295 5.813536 4.591754 2.568390 3.279288 4.302589 5.134309 6.643369 5.926928 0.000000 6.674296 7.282589 8.694102 1.518612 4.234858 3.121886 2.602984 3.916875 5.533912 5.012862 2.598814 3.686477 4.890583 4.121205 5.831924 6.340608 2.477591 0.000000 3.359266 2.477565 5.130009 4.966387 2.862389 2.466929 3.849373 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3.383021 4.532528 3.438080 2.495450 3.351796 4.310375 3.498253 4.424886 4.407628 2.851116 0.000000 3.641183 5.023910 6.233968 3.584049 2.230598 3.193351 3.607713 1.107711 2.678681 3.523991 2.141979 4.909701 4.643603 4.470395 3.932600 4.082999 4.459181 4.594715 4.701284 5.858468 5.444729 6.178956 3.099412 3.122661 0.000000 3.715797 5.756191 5.685410 3.139098 2.250976 3.279378 2.963299 1.105084 3.277999 2.799779 2.228395 3.968966 3.635775 4.614409 4.683241 3.563711 3.535297 4.541856 5.112219 4.748305 4.714917 5.175688 3.634083 2.045265 1.764257 0.000000 2.085003 2.885836 4.946442 5.079623 2.247770 3.403167 4.479466 2.748749 1.100478 3.314581 4.019248 5.428110 4.702254 3.960008 2.202983 3.179419 6.202776 5.930743 3.499286 5.659690 4.500986 5.580338 3.533879 4.187604 2.304139 3.357968 0.000000 5.757497 7.142711 7.982911 2.193075 3.630836 3.737268 3.241872 2.221376 4.800716 4.614847 1.103210 4.627641 5.089067 5.245856 5.821387 5.687040 2.510712 3.116542 6.040901 6.404364 6.906267 7.178539 3.464606 2.926573 2.566046 2.452745 4.749585 0.000000 5.329722 6.053168 7.845486 2.186168 3.084100 2.778577 2.997540 2.233110 4.037951 4.427938 1.100945 4.531287 5.027139 4.140558 4.663059 5.468861 3.363477 2.526309 4.843239 6.431903 6.803390 7.185984 2.068676 3.160073 2.395762 3.119352 4.017868 1.786175 0.000000 5.413406 6.206179 6.242491 3.443185 3.826787 2.892966 2.241466 4.671750 5.003931 3.283759 4.616383 1.102985 2.222428 2.798791 5.107900 4.439305 4.023876 3.891467 3.999267 2.984514 4.901565 4.283742 3.703008 2.958933 5.682682 4.950438 5.962309 5.435513 5.068016 0.000000 5.711344 7.162735 6.404171 3.106908 4.055725 3.577228 2.220032 4.397976 5.462333 3.367190 4.309097 1.106032 2.214438 4.103960 6.034820 4.605020 3.009702 4.000012 5.259525 2.923803 5.015532 4.292061 4.373697 2.385220 5.503257 4.305330 6.288969 4.828867 5.079171 1.791671 0.000000 4.847545 4.610099 6.206685 4.110740 3.489980 2.277450 3.004720 4.720968 4.109156 3.542537 4.791785 2.923755 3.303698 1.096158 3.542288 4.384343 5.305108 4.171509 2.143640 4.165722 5.102751 4.999028 2.806230 3.866365 5.426542 5.408141 5.054588 5.847229 4.788822 2.326229 3.950792 0.000000 3.385970 2.041505 5.902139 5.413220 3.089242 3.198988 4.744216 4.091393 2.167841 4.142636 4.776313 5.587069 5.183853 2.992144 1.110090 4.212788 6.836785 5.730725 2.145844 6.156152 5.392573 6.259240 3.062914 4.994833 3.913158 5.013872 2.356831 5.755032 4.376970 5.693457 6.639015 3.956880 0.000000 7.096856 8.486985 8.435666 2.151731 4.896758 4.272982 2.798721 4.443834 6.444077 4.956019 3.529038 3.084640 4.347634 5.310811 7.138831 6.322322 1.100681 2.729056 6.575988 5.362136 7.079784 6.627743 4.501191 2.994672 5.414220 4.415251 6.966507 3.595306 4.236600 3.656491 2.571221 5.260255 7.401196 0.000000 6.118935 7.910562 7.541634 2.153593 4.109432 4.075192 2.693176 3.286690 5.603563 4.212854 2.733033 3.314270 3.992383 5.375865 6.635613 5.448554 1.101097 3.435116 6.432331 5.047938 6.282755 6.066765 4.382363 2.212728 4.209105 2.932279 5.967665 2.557725 3.739864 4.259049 2.953377 5.663700 6.943085 1.799766 0.000000 7.334819 8.745412 9.088874 2.152371 5.051092 4.645610 3.467081 4.075132 6.509552 5.545009 2.829957 4.357848 5.373145 5.968808 7.354704 6.848120 1.100921 2.682768 7.107794 6.549727 7.822833 7.652070 4.545737 3.443762 4.791230 4.073375 6.755560 2.410352 3.459957 5.044793 4.086990 6.165221 7.416406 1.800262 1.800987 0.000000 7.399523 8.032675 9.550738 2.150741 4.954508 4.012565 3.524951 4.329718 6.201148 5.866004 2.803258 4.685844 5.845311 5.104557 6.577733 7.167934 2.737671 1.101371 6.211633 7.181880 8.314191 8.288543 3.417155 4.086881 4.844236 4.919097 6.435472 2.983769 2.586606 4.965147 4.889742 5.222901 6.352114 3.134811 3.723096 2.477649 0.000000 6.365828 6.589045 8.519519 2.156399 4.012555 2.725223 2.793173 3.967509 5.105089 4.946296 2.849590 3.910858 4.970984 3.508244 5.150892 6.179393 3.437900 1.098749 4.596864 6.305554 7.320721 7.349446 2.050859 3.665448 4.519558 4.793398 5.507059 3.602906 2.439534 3.943099 4.478628 3.591239 4.936922 3.710285 4.280116 3.713040 1.799695 0.000000 7.287229 7.888615 9.047254 2.143434 4.902970 3.674960 2.924836 4.758135 6.255854 5.411159 3.549239 3.573161 4.994377 4.426172 6.467004 6.778772 2.665751 1.101356 5.719391 6.190139 7.726016 7.442571 3.452764 3.771184 5.547666 5.272686 6.778188 4.014271 3.608109 3.583745 3.717990 4.207276 6.463532 2.449939 3.691673 2.961549 1.801071 1.795306 0.000000 4.046720 2.602673 5.391866 5.942021 3.929185 3.488424 4.787722 5.437448 3.522333 4.069695 6.027749 4.875708 4.470223 2.149074 2.223926 4.135320 7.260662 6.165022 1.096148 5.033329 4.776477 5.198640 3.896546 5.301016 5.771820 6.176941 4.380856 7.119516 5.875821 4.526313 5.965168 2.505337 2.761178 7.442374 7.420397 8.089164 7.094443 5.397725 6.470901 0.000000 5.277570 6.754143 4.655273 5.569941 4.860907 4.847873 4.202586 5.787618 5.710522 3.431194 6.366166 2.837894 2.176828 4.699670 6.124328 3.893140 5.705690 6.522595 5.330066 1.095120 3.451005 2.169470 5.921006 4.118256 6.769962 5.574466 6.703458 7.016617 7.105019 2.995934 2.846354 4.551738 7.062809 5.397167 5.354177 6.800599 7.508185 6.697527 6.317666 5.695434 0.000000 4.658405 6.264223 2.764979 7.222467 5.433661 5.967884 5.776634 6.506923 5.686893 3.893496 7.559302 4.791592 3.448417 5.689107 6.142157 3.413989 7.509795 8.333178 5.750295 2.174666 2.176588 1.096869 7.065301 5.431461 7.247420 6.196538 6.587447 8.217872 8.272553 5.056771 5.036060 5.851093 7.228703 7.457438 6.954261 8.575041 9.291173 8.358606 8.356082 5.966639 2.481129 0.000000 2.117157 0.996080 3.588440 6.898704 3.812700 4.552797 5.761816 5.133014 2.486105 3.884938 6.370792 6.045930 4.962047 4.064263 2.004500 3.029832 8.059823 7.631331 2.916368 5.334728 3.644483 4.802941 5.049118 5.685920 5.101921 5.597126 2.959160 7.279781 6.402904 6.218544 7.026184 4.923531 2.831932 8.529978 7.837238 8.855068 8.411956 7.048999 8.206349 3.079718 6.322085 5.536591 0.000000 3.852839 5.343129 0.989854 8.251349 5.656300 6.591126 6.854881 6.758036 5.264731 4.438811 8.129787 6.320121 4.773562 6.299109 5.717046 3.250151 8.768428 9.410381 5.857970 3.996166 1.987291 2.593420 7.571412 6.392051 7.165785 6.501646 5.931915 8.801265 8.717035 6.669492 6.804317 6.779081 6.793255 8.980005 8.151676 9.754565 10.300025 9.268160 9.681631 6.011234 4.704367 2.444379 4.405441 0.000000 C18H22NO3(1+) 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 0 278.1974999999998 AuxInfo=1/0/N:17,18,20,14,22,19,8,11,12,13,6,7,21,15,10,16,9,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,13.3,15.3,16.3,19.4/rA:44OOON4CCCCCC3CCC3C3CC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s1s5;s5;s4s8;s7;s10s12;s6;s2s9;s1s10;s4;s4;s14s15;s13;s3s16;s20s21;s6;s7;s8;s8;s9;s11;s11;s12;s12;s14;s15;s17;s17;s17;s18;s18;s18;s19;s20;s22;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4830295 0.2543586 0.2090324 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= 15576 NPrTT= 79134 LenC2= 14324 LenP2D= 46783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 3.69D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 260 260 260 260 261 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -977.597750123585 -977.637480090894 -0.039729967309 -977.880841654337 -0.243361563442 -977.903955792239 -0.023114137902 -977.909117402232 -0.005161609993 -977.911410954702 -0.002293552471 -977.911505788798 -0.000094834095 -977.911522045069 -0.000016256271 -977.911440744621 0.000081300448 -977.911440739345 0.000000005276 -977.911441576838 -0.000000837493 -977.911442031492 -0.000000454654 -977.911442084635 -0.000000053143 -977.911442087720 -0.000000003085 -977.911442088198 -0.000000000478 -977.911442088177 0.000000000021 -977.911442088250 -0.000000000073 -977.911442088 17 9.731138507386e+02 -6.216029736020e+03 2.285670131456e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353704. IVT= 231334 IEndB= 231334 NGot= 939524096 MDV= 327475073 LenX= 327475073 LenY= 327404936 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621135228. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 4.07D+02 7.73D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 1.37D+02 1.74D+00. 132 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 4.89D-01 5.40D-02. 132 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 1.57D-04 7.97D-04. 80 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 1.65D-08 1.90D-05. 5 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 2.28D-12 2.35D-07. 2 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 1.63D-15 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 615 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.668 4.441 192.056 -4.740 16.463 150.950 440.438 -13.391 361.068 -34.668 59.330 279.742 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5822.100S Sun Jun 4 08:56:16 2017 -18.90355 -18.89441 -18.84461 -14.28028 -10.11336 -10.09934 -10.09849 -10.09652 -10.07939 -10.07779 -10.07105 -10.06866 -10.06335 -10.06152 -10.05797 -10.05288 -10.03857 -10.03258 -10.01956 -10.01844 -10.01663 -10.01156 -1.08830 -1.07776 -1.07186 -1.01804 -0.94167 -0.88842 -0.86020 -0.85363 -0.83310 -0.81575 -0.80609 -0.78665 -0.77363 -0.76009 -0.72936 -0.70116 -0.68995 -0.67197 -0.66299 -0.64869 -0.62509 -0.61417 -0.60297 -0.59759 -0.57910 -0.57261 -0.56412 -0.56025 -0.54741 -0.54643 -0.54337 -0.52818 -0.52426 -0.51522 -0.51262 -0.50990 -0.50843 -0.49741 -0.48628 -0.48436 -0.47724 -0.47679 -0.46678 -0.46315 -0.45125 -0.44441 -0.43558 -0.42282 -0.41877 -0.40415 -0.40126 -0.39260 -0.38341 -0.36610 -0.33892 -0.31636 -0.30993 -0.29152 -0.15713 -0.15281 -0.14409 -0.12818 -0.11321 -0.09590 -0.08947 -0.07870 -0.07784 -0.06414 -0.05632 -0.05321 -0.04380 -0.03950 -0.03466 -0.02937 -0.02586 -0.01832 -0.01136 -0.00404 0.00244 0.00421 0.01051 0.01527 0.01995 0.02465 0.03286 0.03403 0.04180 0.04950 0.05159 0.05910 0.06290 0.06470 0.06803 0.07555 0.08165 0.08222 0.09956 0.10080 0.10182 0.10563 0.11043 0.12228 0.12963 0.13562 0.15002 0.15367 0.15847 0.16058 0.16618 0.17571 0.17739 0.18807 0.18920 0.19555 0.20374 0.20425 0.20867 0.22149 0.22397 0.22885 0.23121 0.23879 0.24214 0.25283 0.25936 0.26271 0.26564 0.26980 0.27762 0.28475 0.29369 0.30059 0.30955 0.31442 0.31844 0.33764 0.34170 0.34420 0.35318 0.35756 0.36224 0.37103 0.38983 0.39938 0.41048 0.41732 0.42956 0.45013 0.45950 0.46321 0.46971 0.48057 0.49542 0.50598 0.51193 0.53163 0.54638 0.54797 0.56471 0.57759 0.58974 0.60415 0.61816 0.62978 0.63525 0.65572 0.67141 0.68173 0.70134 0.70811 0.71734 0.74320 0.76076 0.77133 0.78204 0.78835 0.80476 0.81012 0.82733 0.83424 0.84571 0.86185 0.86938 0.88606 0.89577 0.89708 0.91382 0.93092 0.93759 0.93961 0.95506 0.95708 0.97072 0.98153 0.98614 0.99299 1.01230 1.02102 1.04272 1.04476 1.05826 1.07087 1.07924 1.10208 1.10573 1.11158 1.12648 1.17389 1.18898 1.23175 1.26795 1.29868 1.31713 1.33574 1.39912 1.42925 1.53807 1.63438 1.64360 1.73577 22.20308 22.32663 22.36689 22.41689 22.42404 22.43461 22.44926 22.47416 22.48455 22.49892 22.52910 22.55151 22.56480 22.58423 22.59897 22.61369 22.62512 22.69495 31.36193 41.42003 41.43523 41.46719 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 O O O N 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 -0.250484 -0.433172 -0.391877 -0.181687 0.234735 -0.242433 0.057714 -0.564543 -0.326483 0.003118 -0.382589 -0.611546 0.411078 -0.248016 -0.094175 0.071396 -0.596400 -0.602961 -0.226588 -0.426304 0.130246 -0.337498 0.251565 0.267351 0.272086 0.280854 0.276725 0.272125 0.276850 0.259404 0.242517 0.237414 0.241691 0.271111 0.270497 0.264110 0.264970 0.277353 0.268708 0.266004 0.247637 0.241508 0.378717 0.379273 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O N C C C C C C C C C C C C C C C C C C -0.250484 -0.054456 -0.012604 -0.181687 0.234735 0.009132 0.325066 -0.011603 -0.049758 0.003118 0.166386 -0.109625 0.411078 -0.010602 0.147516 0.071396 0.209318 0.208070 0.039416 -0.178667 0.130246 -0.095990 1.00000 -4.92396096e+00 1.50085354e+00 -7.52100136e-02 2.43667508e+02 4.44101044e+00 1.92055522e+02 -4.74009237e+00 1.64634494e+01 1.50950408e+02 -13.3984 -10.6860 -0.0005 -0.0004 0.0003 7.1729 58.5922 71.3641 109.5080 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 58.5410 71.3568 109.5020 125.8062 150.8168 164.3126 197.4748 220.8886 243.1291 255.7032 263.0625 270.5426 279.8396 293.2192 303.6096 329.5329 357.3615 383.8707 388.2025 391.5436 417.6429 434.2706 439.3849 446.0800 459.4832 495.3725 502.1419 524.4516 547.7184 552.4867 568.1836 584.1988 597.8434 625.8926 634.1162 664.4642 683.1000 707.5774 713.7279 749.4356 767.4350 794.3442 802.5466 835.0149 843.5725 869.3341 897.1989 904.6167 915.2085 923.4496 929.8866 951.3092 956.8269 967.2814 976.5262 988.1609 1001.2378 1038.1441 1046.5578 1063.6339 1090.2298 1100.0747 1109.5754 1122.6261 1145.4230 1149.0745 1153.8347 1169.6039 1179.9756 1197.0928 1202.4073 1209.0184 1215.7434 1217.2985 1224.6895 1233.8968 1245.9310 1253.6843 1268.3758 1277.2971 1280.9357 1311.9218 1314.0876 1334.5971 1338.3590 1355.4712 1363.0206 1378.8264 1415.1542 1429.5697 1440.2487 1443.3598 1460.7020 1461.5888 1468.1021 1470.7601 1477.5967 1482.1657 1487.2444 1495.0421 1563.6785 1616.2984 1635.4304 1642.1849 2971.4489 2993.9989 2995.0089 3009.9196 3020.3915 3025.4477 3028.7131 3045.8100 3054.0536 3075.5391 3084.5172 3118.4004 3124.3921 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