Gaussian 09 GINC-KIMIK2032 CBGUSER 000193544 EM64L-G09RevD.01 22-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 310.2408999999998 0 1 AuxInfo=1/0/N:25,17,18,16,21,11,13,20,9,14,10,19,23,24,12,15,22,5,6,4,7,8,3,2,1/CRV:4.3,5.3,13.2,14.3,15.3,16.3,23.1,24.1/rA:54OO1N1CCCCCCCCC3CCC3C3CCCCC3CC2C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s4;s8s9;s5;s7;s6;s7;s8;s11s12;s7;s8;s12;s14;s13s15;s1s19s20;s3s15;s1s2;s24;s4;s5;s6;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32297.inp" -scrdir="/scratch/" chk=000193544.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 000193544 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 22 24 25 25 25 22 24 24 23 5 7 9 26 6 11 27 8 13 28 12 14 17 10 15 18 10 29 30 31 32 16 33 34 16 19 21 35 36 20 37 38 21 23 39 40 41 42 43 44 45 22 46 47 22 48 49 50 51 25 52 53 54 1.4762 1.3746 1.2088 1.1576 1.5573 1.5676 1.5471 1.1195 1.5281 1.5396 1.1146 1.5701 1.5468 1.1239 1.5277 1.5542 1.5399 1.5325 1.5386 1.5368 1.5406 1.1107 1.1073 1.106 1.106 1.4956 1.1085 1.1111 1.3401 1.5056 1.5149 1.1014 1.1049 1.5295 1.1083 1.1068 1.35 1.4181 1.0904 1.0955 1.096 1.0962 1.0963 1.0951 1.0962 1.5291 1.1114 1.1113 1.5276 1.1089 1.1066 1.0779 1.1108 1.4896 1.1013 1.1011 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A111 A112 22 5 5 5 7 7 9 4 4 4 6 6 11 5 5 5 8 8 13 4 4 4 12 12 14 6 6 6 10 10 15 4 4 4 10 10 29 8 8 8 9 9 31 5 5 5 16 16 33 7 7 16 6 6 6 21 21 35 7 7 7 20 20 37 8 8 21 11 11 12 7 7 7 40 40 41 8 8 8 43 43 44 12 12 12 22 22 46 14 14 14 22 22 48 13 13 15 1 1 1 19 19 20 1 1 2 24 24 24 52 52 53 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 24 24 24 25 25 25 25 25 25 24 7 9 26 9 26 26 6 11 27 11 27 27 8 13 28 13 28 28 12 14 17 14 17 17 10 15 18 15 18 18 10 29 30 29 30 30 9 31 32 31 32 32 16 33 34 33 34 34 16 19 19 21 35 36 35 36 36 20 37 38 37 38 38 21 23 23 12 39 39 40 41 42 41 42 42 43 44 45 44 45 45 22 46 47 46 47 47 22 48 49 48 49 49 15 50 50 19 20 51 20 51 51 2 25 25 52 53 54 53 54 54 118.3941 109.9288 113.5474 106.8734 111.7116 107.1954 107.231 107.4543 109.5136 109.5245 111.1881 110.4836 108.6576 110.5661 121.712 106.9877 103.5731 107.4591 105.7602 109.9401 107.625 111.2982 109.8949 107.6166 110.4739 106.5269 99.6467 114.7446 118.6201 110.8398 106.3151 115.2934 109.3662 108.8996 108.6327 108.5536 105.6605 109.4202 110.4913 110.9724 110.5673 109.7894 105.5516 112.3514 109.5073 110.4975 109.9877 108.7143 105.5584 123.4066 116.6453 119.8618 101.6199 112.4443 112.3394 112.6866 111.2328 106.6374 113.6042 109.1427 109.5004 109.2682 109.0767 105.9665 110.5868 121.8374 127.4896 124.3902 114.2665 121.3401 111.3983 111.0884 111.6004 107.4087 107.486 107.6515 111.7576 111.821 110.8394 107.3395 107.3953 107.4568 111.8233 111.4988 109.1781 109.0635 109.7582 105.3092 109.5904 110.9553 110.6662 109.8241 110.3059 105.4359 111.488 120.963 127.5405 107.8888 102.8457 107.785 112.7155 111.8984 113.0548 121.934 109.1927 128.8732 111.4664 111.481 110.9082 106.5186 108.1252 108.1511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A113 A114 3 3 23 23 15 15 32 32 -1 -2 179.1993 estimate D2E/DX2|estimate D2E/DX2 179.9208 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 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 24 24 24 22 22 7 7 7 9 9 9 26 26 26 5 5 5 9 9 9 26 26 26 5 5 5 7 7 7 26 26 26 4 4 4 11 11 11 27 27 27 4 4 4 6 6 6 27 27 27 5 5 5 13 13 13 28 28 28 5 5 5 8 8 8 28 28 28 4 4 14 14 17 17 4 4 4 12 12 12 17 17 17 4 4 4 12 12 12 14 14 14 6 6 6 15 15 15 18 18 18 6 6 10 10 18 18 6 6 6 10 10 10 15 15 15 4 4 4 29 29 29 30 30 30 5 5 33 33 34 34 7 7 19 19 7 7 7 16 16 16 6 6 35 35 36 36 7 7 7 37 37 37 38 38 38 8 8 23 23 12 12 12 46 46 46 47 47 47 14 14 14 48 48 48 49 49 49 1 1 1 2 2 2 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 22 22 22 24 24 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 19 20 51 2 25 6 11 27 6 11 27 6 11 27 12 14 17 12 14 17 12 14 17 10 29 30 10 29 30 10 29 30 8 13 28 8 13 28 8 13 28 16 33 34 16 33 34 16 33 34 10 15 18 10 15 18 10 15 18 21 35 36 21 35 36 21 35 36 16 19 16 19 16 19 20 37 38 20 37 38 20 37 38 40 41 42 40 41 42 40 41 42 9 31 32 9 31 32 9 31 32 21 23 21 23 21 23 43 44 45 43 44 45 43 44 45 8 31 32 8 31 32 8 31 32 12 39 12 39 12 39 11 39 11 39 22 46 47 22 46 47 15 50 15 50 15 50 22 48 49 22 48 49 22 48 49 13 50 13 50 1 20 51 1 20 51 1 20 51 1 19 51 1 19 51 1 19 51 52 53 54 52 53 54 -80.6224 160.0507 40.3829 0.5738 -179.3841 -175.6239 63.4862 -55.5774 -49.662 -170.552 70.3845 68.3628 -52.5272 -171.5907 -48.2298 -167.9052 70.9124 -175.2267 65.0979 -56.0845 67.5805 -52.0948 -173.2773 45.6672 -77.0623 167.9281 170.6781 47.9486 -67.0611 -72.1506 165.1199 50.1102 62.5218 -175.7096 -54.2019 -177.6487 -55.8801 65.6276 -56.9136 64.855 -173.6373 -45.4566 -167.9876 76.1492 -164.0551 73.4139 -42.4492 74.1409 -48.3901 -164.2533 -69.4239 166.7107 53.6255 158.652 34.7866 -78.2986 47.0078 -76.8577 170.0572 -157.7397 81.5316 -38.7772 -32.7113 -153.4399 86.2512 80.1709 -40.5578 -160.8666 18.0387 -165.3521 136.3218 -47.0689 -103.3336 73.2757 170.5484 48.3481 -67.2348 50.8444 -71.3559 173.0612 -67.7546 170.0451 54.4622 175.4715 -64.8245 55.3228 -64.0086 55.6954 175.8428 55.9698 175.6738 -64.1789 59.9929 -61.973 -178.702 171.1569 49.1909 -67.538 -65.4665 172.5675 55.8386 -25.0793 158.0616 -140.0061 43.1348 94.4024 -82.4567 -66.267 54.0951 173.9742 54.4363 174.7985 -65.3225 -175.3637 -55.0016 64.8775 -50.7566 71.1637 -172.7744 72.3629 -165.7168 -49.6549 -173.2026 -51.2823 64.7796 15.2019 -165.4447 137.4611 -43.1855 -107.4161 71.9373 -1.124 179.5661 -177.6293 3.0608 48.4171 170.82 -73.2392 -134.8466 -12.4437 103.4971 18.0909 -160.9202 138.6496 -40.3615 -101.658 79.3309 -56.2511 65.1994 -178.1168 65.8796 -172.6698 -55.9861 -178.7022 -57.2516 59.4321 4.8238 -176.2457 -178.5394 0.3911 -165.0967 -52.2426 76.5004 71.1194 -176.0264 -47.2834 -43.7752 69.079 -162.178 172.1757 56.2625 -71.8777 50.0467 -65.8664 165.9933 -65.743 178.3439 50.2036 58.9069 -59.9794 179.4424 -121.0472 120.0665 -0.5117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 324 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 54 54 54 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= 21736 NPrTT= 109423 LenC2= 18391 LenP2D= 57556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.56D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00287 0.00358 0.00436 0.00542 0.00566 0.00599 0.00611 0.00684 0.00843 0.00893 0.00997 0.01095 0.01265 0.01592 0.01616 0.01699 0.01886 0.02017 0.02296 0.02429 0.02740 0.02840 0.03146 0.03302 0.03702 0.03937 0.04031 0.04275 0.04351 0.04484 0.04634 0.04652 0.04756 0.04801 0.04823 0.04956 0.05026 0.05190 0.05315 0.05343 0.05400 0.05430 0.05531 0.05592 0.05607 0.05629 0.05668 0.06001 0.06015 0.06129 0.06624 0.07383 0.07481 0.07547 0.07602 0.07689 0.07780 0.07890 0.07934 0.08005 0.08144 0.08390 0.08593 0.08789 0.08998 0.09120 0.09300 0.09507 0.10312 0.10753 0.11403 0.12592 0.12978 0.13340 0.14212 0.14668 0.15162 0.15643 0.15938 0.15951 0.15999 0.16000 0.16000 0.16001 0.16021 0.16055 0.16093 0.16405 0.17398 0.17689 0.18871 0.19315 0.19776 0.21742 0.22071 0.22526 0.24447 0.25026 0.25069 0.26178 0.26287 0.26812 0.26873 0.27016 0.27280 0.27734 0.28240 0.28392 0.28558 0.28626 0.28849 0.28905 0.29186 0.29623 0.29996 0.30175 0.31128 0.31361 0.31728 0.31980 0.32227 0.32448 0.32468 0.32480 0.32582 0.32728 0.32761 0.32773 0.32855 0.32929 0.32967 0.33016 0.33039 0.33112 0.33168 0.33501 0.33511 0.33548 0.33574 0.33627 0.34048 0.34077 0.34153 0.34178 0.34238 0.34436 0.34777 0.35864 0.36300 0.42807 0.50431 0.51166 0.54508 0.91191 1.22040 RFO step: Lambda=-7.40381749D-07. 1 2 3 0.00161257 0.00000340 0.00000000 0.00000246 0.00000058 0.00000058 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 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 A113 A114 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 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 2.83753 2.64395 2.36724 2.26445 2.96004 2.98071 2.95088 2.10694 2.90369 2.92199 2.09566 2.95438 2.93576 2.10576 2.91715 2.96668 2.94964 2.91984 2.92259 2.94670 2.94055 2.08843 2.09058 2.09460 2.09301 2.85751 2.09603 2.10405 2.57111 2.88450 2.88069 2.08791 2.10042 2.92261 2.09753 2.09031 2.59082 2.69942 2.07884 2.08531 2.08795 2.08825 2.08393 2.08779 2.08949 2.91337 2.08598 2.09683 2.89138 2.09102 2.08955 2.06834 2.09211 2.86132 2.08569 2.08618 2.07756 2.04193 1.95222 1.98219 1.83390 1.96942 1.85107 1.86208 1.88967 1.91462 1.91094 1.93810 1.92003 1.89046 1.97407 2.12938 1.85004 1.82251 1.83365 1.82939 1.92019 1.89218 1.94977 1.88781 1.90005 1.91285 1.87116 1.73474 1.99189 2.06686 1.93694 1.85801 2.00528 1.91733 1.90322 1.89385 1.88725 1.85046 1.91600 1.90636 1.94439 1.91864 1.90884 1.86909 1.96820 1.91888 1.90985 1.91208 1.90949 1.84100 2.14774 2.03921 2.09619 1.76151 1.98092 1.96348 1.96763 1.92739 1.86421 1.99730 1.89115 1.90931 1.89856 1.89841 1.86461 1.92781 2.14673 2.20275 2.17696 2.03578 2.07045 1.94400 1.93888 1.94589 1.86922 1.87102 1.89150 1.96068 1.94448 1.91499 1.88344 1.87896 1.87824 1.94552 1.91992 1.93067 1.91776 1.87349 1.87466 1.91919 1.93368 1.92032 1.90315 1.91893 1.86790 1.93967 2.16506 2.17802 1.91440 1.86000 1.88151 1.94294 1.91669 1.94636 2.15457 1.92480 2.20381 1.92316 1.92135 1.91541 1.87146 1.91675 1.91529 3.09591 3.14371 -1.45046 2.72746 0.63598 -0.00423 3.13681 -3.08952 1.07616 -0.99619 -0.83556 -2.95307 1.25777 1.19307 -0.92444 -2.99678 -0.79854 -2.85974 1.31385 -3.05918 1.16281 -0.94679 1.19147 -0.86973 -2.97932 0.81248 -1.32837 2.93383 3.05768 0.91683 -1.10416 -1.19953 2.94281 0.92182 1.03160 -3.05471 -0.96848 3.13454 -0.95177 1.13446 -1.05603 1.14084 -3.05611 -0.75928 -2.89867 1.37025 -2.84739 1.29641 -0.71786 1.32567 -0.81372 -2.82799 -1.14840 2.97408 1.00405 2.78201 0.62131 -1.34873 0.86150 -1.29921 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-0.00040 -0.00045 -0.00045 -0.00044 0.00030 0.00038 0.00034 0.00038 0.00046 0.00042 0.00042 0.00050 0.00046 -0.00127 -0.00062 -0.00144 -0.00079 -0.00122 -0.00057 0.00094 0.00093 0.00091 0.00099 0.00098 0.00096 0.00082 0.00081 0.00079 0.00184 0.00178 0.00157 0.00206 0.00200 0.00178 0.00180 0.00174 0.00153 -0.00003 -0.00018 -0.00008 0.00001 -0.00015 -0.00004 0.00006 -0.00009 0.00001 0.00032 -0.00017 0.00040 -0.00009 0.00027 -0.00022 0.00010 0.00010 0.00006 -0.00002 -0.00002 -0.00005 0.00005 0.00004 0.00001 0.00016 0.00020 0.00028 -0.00005 -0.00001 0.00006 0.00003 0.00007 0.00014 0.00114 0.00104 0.00134 0.00123 0.00147 0.00137 0.00015 0.00026 -0.00052 -0.00042 0.00016 -0.00003 0.00009 0.00079 0.00060 0.00072 -0.00021 -0.00001 -0.00020 0.00000 -0.00019 0.00001 -0.00039 -0.00025 -0.00017 -0.00062 -0.00047 -0.00039 -0.00048 -0.00033 -0.00025 -0.00008 -0.00029 0.00043 0.00023 0.00063 0.00069 0.00042 0.00070 0.00075 0.00049 0.00072 0.00078 0.00052 -0.00065 -0.00066 -0.00044 -0.00073 -0.00074 -0.00052 -0.00073 -0.00074 -0.00052 -0.00627 -0.00626 -0.00598 0.00119 0.00120 0.00148 2.83741 2.64400 2.36733 2.26457 2.96003 2.98081 2.95095 2.10691 2.90363 2.92188 2.09576 2.95422 2.93570 2.10573 2.91707 2.96678 2.94948 2.91985 2.92260 2.94671 2.94045 2.08838 2.09059 2.09462 2.09303 2.85760 2.09596 2.10409 2.57106 2.88437 2.88066 2.08797 2.10036 2.92247 2.09753 2.09028 2.59080 2.69939 2.07883 2.08531 2.08804 2.08825 2.08395 2.08780 2.08956 2.91345 2.08599 2.09686 2.89139 2.09104 2.08953 2.06836 2.09215 2.86132 2.08570 2.08619 2.07756 2.04197 1.95227 1.98209 1.83380 1.96958 1.85117 1.86195 1.88954 1.91453 1.91097 1.93788 1.92030 1.89062 1.97401 2.12940 1.84995 1.82266 1.83365 1.82937 1.92037 1.89218 1.94952 1.88734 1.90027 1.91316 1.87105 1.73483 1.99182 2.06687 1.93705 1.85798 2.00533 1.91718 1.90324 1.89378 1.88734 1.85052 1.91603 1.90630 1.94428 1.91878 1.90884 1.86909 1.96808 1.91909 1.90963 1.91210 1.90954 1.84108 2.14794 2.03915 2.09606 1.76157 1.98093 1.96343 1.96752 1.92741 1.86426 1.99731 1.89087 1.90943 1.89872 1.89830 1.86469 1.92784 2.14679 2.20271 2.17674 2.03607 2.07037 1.94435 1.93858 1.94573 1.86915 1.87113 1.89159 1.96068 1.94447 1.91498 1.88344 1.87899 1.87822 1.94575 1.91988 1.93067 1.91751 1.87343 1.87477 1.91920 1.93368 1.92036 1.90326 1.91872 1.86794 1.93969 2.16501 2.17806 1.91435 1.86004 1.88175 1.94300 1.91660 1.94617 2.15453 1.92489 2.20374 1.92334 1.92097 1.91540 1.87155 1.91690 1.91527 3.09518 3.14288 -1.45088 2.72697 0.63555 -0.00820 3.14005 -3.08990 1.07619 -0.99631 -0.83575 -2.95284 1.25784 1.19261 -0.92449 -2.99699 -0.79740 -2.85813 1.31523 -3.05809 1.16436 -0.94546 1.19258 -0.86816 -2.97798 0.81242 -1.32825 2.93393 3.05775 0.91707 -1.10392 -1.19933 2.94318 0.92218 1.03206 -3.05407 -0.96793 3.13467 -0.95146 1.13467 -1.05568 1.14138 -3.05567 -0.76047 -2.89994 1.36889 -2.84821 1.29549 -0.71885 1.32455 -0.81493 -2.82927 -1.14872 2.97376 1.00374 2.78160 0.62089 -1.34913 0.86105 -1.29966 3.01351 -2.85534 1.31825 -0.80112 -0.59185 -2.70144 1.46237 1.33180 -0.77778 -2.89716 0.25110 -2.90009 2.31481 -0.83637 -1.89081 1.24119 2.96196 0.84041 -1.18633 0.88032 -1.24123 3.01522 -1.18906 2.97258 0.94584 -2.95915 -0.87698 1.23457 -0.83488 1.24729 -2.92435 1.22648 -2.97454 -0.86300 1.02282 -1.08221 3.13984 2.96396 0.85893 -1.20221 -1.16301 3.01514 0.95400 -0.43302 2.81805 -2.44882 0.80225 1.63938 -1.39274 -1.16945 0.94621 3.02433 0.94685 3.06251 -1.14256 -3.06473 -0.94907 1.12905 -0.90372 1.19374 -3.04190 1.24948 -2.93624 -0.88869 -3.03386 -0.93640 1.11115 0.22938 -2.90933 2.37277 -0.76594 -1.90003 1.24444 0.03679 -3.10774 -3.09491 0.04375 0.89498 3.02659 -1.18824 -2.25591 -0.12429 1.94406 0.33215 -2.83954 2.45121 -0.72048 -1.74821 1.36328 -0.99294 1.11227 -3.10883 1.12430 -3.05367 -0.99159 -3.13389 -1.02867 1.03341 0.06816 -3.04306 3.09595 -0.01527 -3.00023 -0.94595 1.21800 1.14998 -3.07893 -0.91498 -0.88335 1.17093 -2.94830 3.08282 0.99597 -1.15114 0.95936 -1.12748 3.00859 -1.08350 3.11284 0.96573 1.00206 -1.05850 3.11514 -2.13264 2.08998 -0.01956 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000023 0.009070 0.001613 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.937032e-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 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 22 24 25 25 25 22 24 24 23 5 7 9 26 6 11 27 8 13 28 12 14 17 10 15 18 10 29 30 31 32 16 33 34 16 19 21 35 36 20 37 38 21 23 39 40 41 42 43 44 45 22 46 47 22 48 49 50 51 25 52 53 54 1.5016 1.3991 1.2527 1.1983 1.5664 1.5773 1.5615 1.1149 1.5366 1.5463 1.109 1.5634 1.5535 1.1143 1.5437 1.5699 1.5609 1.5451 1.5466 1.5593 1.5561 1.1052 1.1063 1.1084 1.1076 1.5121 1.1092 1.1134 1.3606 1.5264 1.5244 1.1049 1.1115 1.5466 1.11 1.1061 1.371 1.4285 1.1001 1.1035 1.1049 1.1051 1.1028 1.1048 1.1057 1.5417 1.1039 1.1096 1.5301 1.1065 1.1057 1.0945 1.1071 1.5141 1.1037 1.104 1.0994 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 22 5 5 5 7 7 9 4 4 4 6 6 11 5 5 5 8 8 13 4 4 4 12 12 14 6 6 6 10 10 15 4 4 4 10 10 29 8 8 8 9 9 31 5 5 5 16 16 33 7 7 16 6 6 6 21 21 35 7 7 7 20 20 37 8 8 21 11 11 12 7 7 7 40 40 41 8 8 8 43 43 44 12 12 12 22 22 46 14 14 14 22 22 48 13 13 15 1 1 1 19 19 20 1 1 2 24 24 24 52 52 53 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 24 24 24 25 25 25 25 25 25 24 7 9 26 9 26 26 6 11 27 11 27 27 8 13 28 13 28 28 12 14 17 14 17 17 10 15 18 15 18 18 10 29 30 29 30 30 9 31 32 31 32 32 16 33 34 33 34 34 16 19 19 21 35 36 35 36 36 20 37 38 37 38 38 21 23 23 12 39 39 40 41 42 41 42 42 43 44 45 44 45 45 22 46 47 46 47 47 22 48 49 48 49 49 15 50 50 19 20 51 20 51 51 2 25 25 52 53 54 53 54 54 116.9939 111.854 113.5709 105.0748 112.8395 106.0584 106.6896 108.27 109.6999 109.4889 111.045 110.0099 108.3154 113.1059 122.0047 105.9993 104.4221 105.0602 104.8165 110.0188 108.4141 111.7139 108.1634 108.8649 109.5982 107.2098 99.3933 114.127 118.4223 110.9786 106.4564 114.8938 109.8551 109.0462 108.5098 108.1317 106.0236 109.7785 109.2261 111.4053 109.9299 109.3684 107.0912 112.7696 109.9439 109.4263 109.5541 109.4055 105.4816 123.0565 116.8382 120.1027 100.9272 113.4981 112.4992 112.7367 110.431 106.8115 114.4368 108.3548 109.3956 108.7794 108.7706 106.8341 110.4551 122.9988 126.2083 124.7304 116.6414 118.628 111.383 111.0895 111.4915 107.0985 107.2013 108.3752 112.3386 111.4103 109.7207 107.9134 107.6566 107.6152 111.4701 110.0033 110.619 109.8795 107.3432 107.4099 109.9616 110.7916 110.0261 109.0425 109.9465 107.0227 111.1351 124.0487 124.7915 109.6871 106.5702 107.8027 111.3224 109.8181 111.518 123.4479 110.283 126.2691 110.1891 110.0855 109.7448 107.2266 109.8216 109.7381 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A113 3 23 15 32 -1 177.3828 -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 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 24 24 24 22 22 7 7 7 9 9 9 26 26 26 5 5 5 9 9 9 26 26 26 5 5 5 7 7 7 26 26 26 4 4 4 11 11 11 27 27 27 4 4 4 6 6 6 27 27 27 5 5 5 13 13 13 28 28 28 5 5 5 8 8 8 28 28 28 4 4 14 14 17 17 4 4 4 12 12 12 17 17 17 4 4 4 12 12 12 14 14 14 6 6 6 15 15 15 18 18 18 6 6 10 10 18 18 6 6 6 10 10 10 15 15 15 4 4 4 29 29 29 30 30 30 5 5 33 33 34 34 7 7 19 19 7 7 7 16 16 16 6 6 35 35 36 36 7 7 7 37 37 37 38 38 38 8 8 23 23 12 12 12 46 46 46 47 47 47 14 14 14 48 48 48 49 49 49 1 1 1 2 2 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 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20 37 38 40 41 42 40 41 42 40 41 42 9 31 32 9 31 32 9 31 32 21 23 21 23 21 23 43 44 45 43 44 45 43 44 45 8 31 32 8 31 32 8 31 32 12 39 12 39 12 39 11 39 11 39 22 46 47 22 46 47 15 50 15 50 15 50 22 48 49 22 48 49 22 48 49 13 50 13 50 1 20 51 1 20 51 1 20 51 1 19 51 1 19 51 1 19 51 52 53 54 52 53 -83.1051 156.2721 36.4387 -0.2425 179.7261 -177.0167 61.6592 -57.0773 -47.8742 -169.1983 72.0652 68.3579 -52.9662 -171.7028 -45.7532 -163.851 75.2781 -175.2783 66.6239 -54.247 68.266 -49.8318 -170.7027 46.5519 -76.1098 168.0959 175.1922 52.5304 -63.2638 -68.7279 168.6104 52.8161 59.1061 -175.022 -55.4897 179.5958 -54.5323 65.0 -60.5063 65.3656 -175.1021 -43.5034 -166.0815 78.5098 -163.1432 74.2786 -41.1301 75.9552 -46.623 -162.0317 -65.7983 170.4022 57.5277 159.3977 35.5982 -77.2763 49.3603 -74.4392 172.6863 -163.6164 75.5086 -45.9203 -33.9324 -154.8073 83.7637 76.2825 -44.5925 -166.0215 14.4593 -166.1276 132.7118 -47.8751 -108.2657 71.1473 169.6535 48.0987 -68.0239 50.3819 -71.1729 172.7045 -68.1751 170.2701 54.1476 -169.6521 -50.3494 70.6456 -47.9527 71.35 -167.6549 70.1687 -170.5286 -49.5335 58.6047 -61.9955 179.9037 169.8222 49.222 -68.8787 -66.6395 172.7604 54.6596 -24.8287 161.4719 -140.3295 45.971 93.9141 -79.7853 -67.0101 54.2086 173.2775 54.2512 175.4699 -65.4612 -175.5987 -54.38 64.6888 -51.7888 68.3846 -174.3037 71.5931 -168.2336 -50.9219 -173.829 -53.6556 63.6561 13.0768 -166.7522 135.8731 -43.9559 -108.9481 71.2229 2.0993 -178.0749 -177.2953 2.5305 51.2695 173.4126 -68.0862 -129.2992 -7.156 111.3451 19.0431 -162.6932 140.456 -41.2803 -100.1542 78.1096 -56.8687 63.7428 -178.1132 64.4528 -174.9357 -56.7917 -179.5308 -58.9194 59.2247 3.91 -174.3382 177.36 -0.8882 -171.9366 -54.2384 69.7622 65.8489 -176.4529 -52.4523 -50.6538 67.0443 -168.9551 176.6702 57.1026 -65.9298 55.0096 -64.558 172.4096 -62.0376 178.3948 55.3624 57.773 -60.2892 178.8268 -122.2595 119.6783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 0 310.2408999999998 AuxInfo=1/0/N:25,17,18,16,21,11,13,20,9,14,10,19,23,24,12,15,22,5,6,4,7,8,3,2,1/CRV:4.3,5.3,13.2,14.3,15.3,16.3,23.1,24.1/rA:54OO1N1CCCCCCCCC3CCC3C3CCCCC3CC2C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s4;s8s9;s5;s7;s6;s7;s8;s11s12;s7;s8;s12;s14;s13s15;s1s19s20;s3s15;s1s2;s24;s4;s5;s6;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7225409 0.0920762 0.0863035 -9.93923 -9.93874 -9.92595 -9.92405 -9.91678 -9.90964 -9.90782 -9.90413 -9.90374 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0.03388 0.02914 0.01779 -0.00697 0.01017 -0.01891 -0.01475 0.00290 -0.02091 -0.01044 0.01053 0.00184 0.03659 -0.00937 -0.00537 -0.00383 -0.06451 -0.02093 -0.02358 -0.01967 0.11161 -0.14755 0.09281 0.13571 -0.07078 0.04367 -0.00313 -0.10633 -0.09754 -0.20561 0.16970 0.00407 -0.15451 -0.34195 -0.03790 0.05077 0.04102 -0.16519 -0.00075 0.25120 0.02813 0.29435 0.10572 0.38023 -0.75906 -0.41973 -0.57600 -0.10704 -0.06106 0.00837 0.13396 0.03215 0.09297 0.05701 0.02470 -0.01246 0.05926 -0.02483 -0.08905 0.23946 0.41863 -0.09506 -0.34719 0.00785 -0.30644 0.13222 0.11887 -0.03476 -0.08032 -0.04222 0.04807 -0.02194 -0.00982 -0.03102 -0.00279 0.00569 0.02260 0.03057 0.00156 0.00880 0.00914 -0.00174 0.00159 -0.00073 0.00062 0.00048 0.00623 0.00448 -0.00039 0.00020 0.00026 0.00075 -0.00189 -0.00134 -0.00017 0.00033 -0.00035 0.00050 0.00006 0.00117 -0.00067 -0.00012 0.00366 0.00021 -0.00029 0.00047 0.00000 0.00024 -0.00005 0.00006 0.00002 0.00004 0.00003 -0.00003 0.00003 0.00007 0.00331 0.00009 0.00007 0.00028 0.00014 0.00006 0.00004 -0.00014 0.00002 0.00000 0.00012 0.00001 0.00000 -0.01086 0.01514 0.00006 -0.00048 -0.00055 0.00005 -0.00009 0.00144 0.00108 0.00635 0.00076 -0.00357 -0.00451 0.00308 0.00585 -0.01005 -0.01192 -0.00517 -0.00001 -0.02283 -0.00653 -0.02464 -0.00229 0.00623 -0.01985 -0.01081 -0.00737 0.00139 0.00643 0.00231 0.00092 0.00430 -0.02039 -0.00685 -0.00304 0.02271 0.02646 0.07165 -0.04623 -0.10532 -0.08015 -0.08946 -0.04587 -0.01204 0.00627 0.00429 -0.02408 -0.04203 -0.00956 0.02538 0.02461 0.03216 -0.02228 0.00646 0.02073 -0.03936 -0.00298 -0.01240 -0.03300 0.00189 0.00211 -0.01094 0.01213 -0.00923 -0.00277 0.00481 -0.00425 -0.00016 -0.00234 0.03414 -0.00048 0.26573 -0.36833 -0.02763 0.14057 -0.03502 -0.23788 0.18554 -0.16658 -0.09430 -0.06973 -0.27884 0.05565 0.30141 -0.16552 0.11388 -0.08999 0.29161 -0.38967 -0.07399 0.17469 -0.53968 0.21307 0.30168 0.31039 -0.12059 -0.15211 -0.49194 0.93451 -0.33589 0.52695 0.73189 -0.81632 0.77577 0.13241 -0.45804 0.29953 -0.02892 -0.16839 0.13583 -0.15738 0.07669 -0.00724 -0.08882 -0.05338 -0.10606 0.24527 0.15453 -0.11466 0.32070 0.10696 -0.18465 0.18715 -0.11178 0.94848 -0.13382 -0.22311 -0.16804 0.03698 0.02892 0.07066 0.06292 -0.02737 -0.13621 0.15613 0.06765 0.10921 -0.14055 -0.19136 0.01945 0.17524 -0.07847 -0.07717 0.06182 -0.03687 0.30570 0.02989 -0.04607 -0.12825 -0.25712 -0.02503 0.04351 -0.06057 0.20163 -0.01401 0.01756 -0.09409 0.10929 0.05070 -0.01158 -0.06494 -0.14275 -0.00406 0.06831 0.11760 0.00393 -0.01620 0.10623 -0.13059 0.09940 -0.11692 0.13781 0.06074 0.21774 0.24007 -0.48467 0.08836 0.15418 -0.12576 0.05834 0.09035 0.05318 0.01263 0.06385 -0.34637 -0.40451 0.22650 0.06537 -0.18636 0.05919 0.14390 -0.05657 -0.01496 0.01444 0.02450 -0.20597 -0.25162 -0.11933 -0.60663 -1.06829 0.27398 -0.33910 -0.77556 0.34469 -0.13892 -0.05920 0.37840 0.19928 0.31136 -0.37496 -0.01699 0.26496 0.51748 0.03706 -0.08341 -0.07873 0.21335 -0.01180 -0.26728 -0.10002 -0.52006 -0.12240 -0.45605 1.21041 0.76537 1.41742 0.17062 -0.04503 0.01654 -0.07456 -0.03106 -0.06036 -0.00709 0.01459 0.04018 -0.02978 0.00660 0.06709 -0.18694 -0.40439 0.11330 0.30693 -0.02650 0.29017 -0.12970 -0.17577 0.03661 0.10134 0.03600 -0.08975 0.01727 -0.04521 0.07336 -0.03784 -0.06019 -0.20880 -0.14213 -0.10693 -0.04080 -0.05487 0.00085 -0.00030 0.00401 -0.00119 -0.02093 -0.10061 -0.07066 0.01057 0.00339 -0.00553 -0.00607 0.00704 0.00567 0.00600 -0.00459 0.00082 -0.00132 -0.00054 -0.00630 0.00171 0.00056 -0.03552 0.01733 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 1 3.1873 -1.0883 -1.8901 3.8621 -186.6131 -150.0405 -149.6279 28.7599 -2.0169 1.4555 -24.5193 12.0533 12.4659 28.7599 -2.0169 1.4555 375.7125 -28.0606 30.8487 -10.9099 -77.2533 -83.1645 -4.7329 -1.6485 5.8580 32.0650 -15435.3947 -1627.8596 -668.4118 1298.4824 -40.1376 119.6071 2.2097 39.3898 10.0602 -2809.6190 -2471.0895 -393.4023 25.3831 21.6563 32.0078 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:25,17,18,16,21,11,13,20,9,14,10,19,23,24,12,15,22,5,6,4,7,8,3,2,1/CRV:4.3,5.3,13.2,14.3,15.3,16.3,23.1,24.1/rA:54OO1N1CCCCCCCCC3CCC3C3CCCCC3CC2C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s4;s8s9;s5;s7;s6;s7;s8;s11s12;s7;s8;s12;s14;s13s15;s1s19s20;s3s15;s1s2;s24;s4;s5;s6;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6921199 0.0895095 0.0842503 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= 286 286 286 287 287 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 21736 NPrTT= 109423 LenC2= 18267 LenP2D= 57026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 7.06D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 286 286 287 287 287 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1058.95006510037 -1059.13697577020 -0.186910669827 -1059.31679066684 -0.179814896640 -1057.99317474275 1.323615924091 -1059.32216463808 -1.328989895331 -1059.47502200114 -0.152857363060 -1059.47622174252 -0.001199741380 -1059.47678736067 -0.000565618148 -1059.47695994954 -0.000172588868 -1059.47698051158 -0.000020562043 -1059.47739270798 -0.000412196404 -1059.47740271822 -0.000010010234 -1059.47740112947 0.000001588746 -1059.47740297352 -0.000001844050 -1059.47740302724 -0.000000053722 -1059.47740302998 -0.000000002737 -1059.47740303044 -0.000000000455 -1059.47740303051 -0.000000000073 -1059.47740303051 -0.000000000005 -1059.47740303 19 1.055029460372e+03 -6.962696899042e+03 2.599041247012e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306946 IEndB= 306946 NGot= 939524096 MDV= 939328963 LenX= 939328963 LenY= 939233658 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. 1.25396836e+00 -4.28178218e-01 -7.43631719e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002995415 0.016896611 -0.009105804 -0.002828042 -0.057035278 0.041026261 -0.065287041 0.059976791 0.014713815 0.002652718 -0.001942207 -0.002871472 -0.001227791 -0.003839667 0.004946991 -0.003832714 0.003098232 -0.004645297 -0.005648229 0.000021032 0.007489001 -0.000398823 -0.005419825 0.011891260 0.001709692 0.008309694 -0.001052580 -0.005381369 0.006645143 0.002867975 -0.007137647 -0.001818652 -0.002005521 0.008447122 0.006908309 0.000703161 0.005352711 -0.001675190 0.001041245 -0.002049538 0.006829788 0.001723673 0.004913212 0.014715259 0.003627434 -0.009477907 -0.015133997 0.003367630 0.000890024 0.002519494 -0.004731017 0.004535703 -0.000507171 -0.005277712 0.005196994 -0.009317407 -0.002381242 -0.001434872 0.003156987 0.002739489 0.005726796 -0.016040899 0.001349091 0.005721866 0.007733014 -0.005036065 0.055719737 -0.056177789 -0.014887608 0.004970768 0.039110508 -0.029107096 0.020550991 -0.000349112 -0.004660349 -0.000315654 -0.001068781 -0.003872612 -0.000224229 -0.001817713 0.004911773 -0.001758518 0.002203314 -0.006750417 -0.002220227 -0.000496838 0.005058935 -0.001110221 -0.000247655 -0.000289873 0.000346576 -0.002710918 0.001247146 0.000216010 0.002111745 -0.001273312 0.000040092 -0.000945679 0.000072359 -0.002394017 0.000278846 0.001186893 -0.000976063 -0.002794377 0.000904768 -0.000235527 -0.001089266 -0.004007675 -0.000260371 -0.001603195 0.000639305 0.000303552 -0.000288813 -0.000642699 0.008037560 -0.002390759 -0.000043657 0.004285290 0.000586680 -0.002601487 -0.001606690 -0.003698848 -0.003412079 0.000163175 0.005353181 -0.001644721 0.002735853 0.001880091 -0.002746107 -0.002403128 -0.005298398 -0.002948817 -0.004107665 0.004570557 0.000034873 -0.004146703 0.002833364 0.000511118 0.002232325 0.005082091 0.002241833 0.000416001 -0.003529329 0.000988324 0.000211466 -0.001601833 0.001186482 -0.012116703 -0.002693866 0.001363876 -0.004393872 -0.000001536 -0.002411823 -0.001870629 0.001850580 0.001171460 -0.002559105 -0.000040784 -0.001578559 -0.000968351 -0.001095531 0.000979429 0.065287041 0.012530841 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1059.49480105217 -1059.49483676935 -0.000035717171 -1059.49483689559 -0.000000126248 -1059.49483691885 -0.000000023252 -1059.49483704751 -0.000000128666 -1059.49483705224 -0.000000004728 -1059.49483705290 -0.000000000659 -1059.49483705301 -0.000000000115 -1059.49483705303 -0.000000000012 -1059.49483705 9 1.053950766446e+03 -6.906553561836e+03 2.571596038542e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306946 IEndB= 306946 NGot= 939524096 MDV= 939328963 LenX= 939328963 LenY= 939233658 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800646 -18.758604 -14.012993 -10.029101 -9.958623 -9.946491 -9.943697 -9.932174 -9.929367 -9.922607 -9.915231 -9.910582 -9.908047 -9.907197 -9.907045 -9.907008 -9.901712 -9.901579 -9.901096 -9.900053 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 1.13242 0.85926 0.94995 0.91154 0.99665 1.18874 1.22692 0.19179 0.37983 0.43387 1.13254 0.85916 0.97588 0.85866 1.29691 1.05389 1.02515 0.42589 0.29679 0.32602 1.16043 0.82963 0.95067 0.77511 0.95876 0.91428 0.83093 0.18993 0.19770 0.22932 1.17436 0.81396 0.71599 0.62839 0.85458 0.85614 0.88981 0.01918 0.03791 0.11109 1.17429 0.81393 0.71639 0.61147 0.86221 0.86028 0.90261 0.04773 0.05485 0.14775 1.17434 0.81392 0.71766 0.62762 0.87452 0.83859 0.90141 0.06210 0.01445 0.14353 1.17437 0.81373 0.71334 0.64093 0.86133 0.85851 0.84851 -0.03796 -0.06223 -0.08634 1.17437 0.81378 0.71887 0.61322 0.83043 0.88471 0.85553 -0.05784 -0.00871 -0.07397 1.17426 0.81411 0.71701 0.67036 0.85825 0.88516 0.91930 0.09887 0.19050 0.21865 1.17429 0.81411 0.71866 0.67976 0.86591 0.89108 0.90197 0.11882 0.14879 0.20260 1.17425 0.81413 0.72125 0.67797 0.87439 0.89438 0.91034 0.06094 0.16242 0.20137 1.17443 0.81386 0.74749 0.41578 0.87658 0.91200 0.77219 -0.14892 -0.22299 0.18018 1.17426 0.81417 0.72228 0.66494 0.85063 0.90968 0.91640 0.08688 0.17467 0.24847 1.17430 0.81410 0.71988 0.66787 0.85906 0.89957 0.89485 0.09200 0.20349 0.19568 1.17437 0.81391 0.75304 0.37992 0.87473 0.91854 0.81098 -0.10460 -0.16548 0.18412 1.17441 0.81398 0.74249 0.60331 0.89455 0.92920 0.77082 0.14573 0.13047 0.26838 1.17424 0.81419 0.72060 0.74298 0.92454 0.91383 0.86965 0.26442 0.23794 0.16802 1.17423 0.81421 0.72026 0.73823 0.92829 0.92397 0.85879 0.25010 0.25479 0.14705 1.17423 0.81407 0.72009 0.70645 0.87425 0.91884 0.89671 0.12005 0.24910 0.20616 1.17425 0.81414 0.72051 0.65792 0.86964 0.87506 0.93033 0.10043 0.12799 0.21378 1.17450 0.81396 0.75504 0.60565 0.90652 0.91915 0.72985 0.16867 0.07461 0.21392 1.17449 0.81400 0.74675 0.55317 0.67696 0.91627 0.93656 -0.03094 0.02537 0.15813 1.17459 0.81355 0.78604 0.33327 0.88070 0.85330 0.79695 0.18503 0.23406 0.21802 1.17469 0.81403 0.81306 0.22491 0.87756 0.78257 0.76316 0.04125 0.10038 0.12283 1.17417 0.81432 0.72642 0.71772 0.86774 0.94500 0.93219 0.15603 0.21753 0.21091 0.51465 0.28154 0.51836 0.23062 0.51491 0.25971 0.51822 0.25644 0.51684 0.25929 0.51326 0.27290 0.51335 0.26591 0.51313 0.27069 0.51009 0.27445 0.51242 0.25402 0.50768 0.25674 0.51355 0.27536 0.51632 0.26087 0.51569 0.26810 0.51402 0.25710 0.51235 0.26237 0.51269 0.26505 0.51409 0.25116 0.51190 0.25870 0.51001 0.25378 0.51270 0.23121 0.51016 0.27030 0.51303 0.26851 0.51277 0.26764 0.51218 0.22920 0.51230 0.23648 0.50343 0.24937 0.50335 0.25020 0.50558 0.24960 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 O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.270977 -0.250886 -0.036760 -0.101410 -0.191526 -0.168140 0.275816 0.249604 -0.546468 -0.516006 -0.491417 0.479390 -0.562371 -0.520795 0.360498 -0.473347 -0.830406 -0.809919 -0.679953 -0.484047 -0.361867 0.029246 -0.275505 0.285564 -0.762020 0.203812 0.251027 0.225387 0.225341 0.223871 0.213836 0.220737 0.216174 0.215462 0.233563 0.235581 0.211090 0.222814 0.216210 0.228884 0.225287 0.222256 0.234755 0.229401 0.236213 0.256096 0.219545 0.218462 0.219588 0.258618 0.251217 0.247202 0.246454 0.244820 0.00000 1.26815108e+00 -3.86292725e-01 -8.81917953e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2233 -0.9819 -2.2416 4.0471 -186.5328 -149.2847 -151.8919 27.4261 0.1686 1.2625 -23.9630 13.2851 10.6779 27.4261 0.1686 1.2625 412.0388 -23.5098 21.4645 -16.3171 -81.5704 -97.3380 -5.8620 -0.2661 2.5772 39.0476 -15770.0170 -1640.9953 -733.9579 1174.8136 168.8180 101.8064 15.5132 64.8489 23.6561 -2850.1427 -2613.0260 -411.4988 16.8650 28.1047 44.9107 0 -1059.4948371 6.93E-9 5.609E-5 -17.8159055,9.8771297,7.9387758,20.3906331,0.125321,0.93862 C01 [X(C22H29N1O2)] 1.2681511 -0.3862927 -0.881918 @ 0.000000686 0.000093415 0.000154118 0.000045584 0.000096991 0.000163947 -0.000012608 0.000019857 -0.000008034 0.000030920 0.000021890 0.000016843 0.000011107 -0.000004979 -0.000008122 0.000004562 0.000018033 -0.000017848 -0.000007967 -0.000003601 -0.000050482 0.000026768 0.000019922 -0.000002311 -0.000044040 -0.000018809 -0.000022668 0.000040537 -0.000048607 0.000000165 -0.000020587 -0.000002401 -0.000004502 -0.000013541 0.000003404 -0.000015106 -0.000001719 0.000018309 -0.000003692 0.000035145 0.000020897 0.000004235 -0.000073133 -0.000008712 -0.000053401 0.000040153 -0.000041418 0.000008482 0.000010535 0.000006776 0.000000421 0.000009566 -0.000000626 0.000013757 -0.000045189 -0.000018208 0.000035740 -0.000072840 -0.000003775 -0.000006423 -0.000020769 0.000022176 0.000033586 0.000047543 0.000018811 -0.000007586 0.000019108 -0.000015570 0.000003534 -0.000014821 -0.000315886 -0.000472460 0.000041373 0.000112701 0.000186856 -0.000011889 0.000006028 0.000028950 0.000004115 -0.000002146 -0.000006685 0.000015784 -0.000001082 0.000018645 -0.000008934 -0.000015297 -0.000042170 -0.000000473 -0.000005927 -0.000019678 -0.000016452 0.000004821 -0.000004999 -0.000011017 -0.000011919 -0.000020633 0.000010890 0.000005037 0.000034969 -0.000012295 0.000027819 0.000025076 0.000002584 0.000008930 0.000018268 0.000004402 -0.000002521 0.000030299 -0.000021128 -0.000000823 -0.000014988 -0.000002324 0.000007171 -0.000010117 -0.000005175 0.000015636 -0.000001733 -0.000031345 -0.000001082 -0.000014514 -0.000000049 -0.000013878 0.000010228 -0.000003501 -0.000021320 -0.000013605 0.000024600 0.000005067 0.000008896 0.000009145 0.000001659 0.000003439 0.000002084 -0.000011303 -0.000018529 0.000013302 0.000020623 0.000024597 0.000001258 -0.000009871 0.000009122 0.000005971 0.000004638 -0.000001156 0.000005800 -0.000002225 -0.000009299 0.000014792 0.000003150 0.000007834 -0.000016916 0.000013319 -0.000006717 0.000023580 0.000009414 -0.000033337 -0.000041010 -0.000041799 0.000026443 0.000007827 0.000017293 0.000022344 310.2408999999998 AuxInfo=1/0/N:25,17,18,16,21,11,13,20,9,14,10,19,23,24,12,15,22,5,6,4,7,8,3,2,1/CRV:4.3,5.3,13.2,14.3,15.3,16.3,23.1,24.1/rA:54OO1N1CCCCCCCCC3CCC3C3CCCCC3CC2C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s4;s8s9;s5;s7;s6;s7;s8;s11s12;s7;s8;s12;s14;s13s15;s1s19s20;s3s15;s1s2;s24;s4;s5;s6;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000193544 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C22H29NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2408999999998 0 1 AuxInfo=1/0/N:25,17,18,16,21,11,13,20,9,14,10,19,23,24,12,15,22,5,6,4,7,8,3,2,1/CRV:4.3,5.3,13.2,14.3,15.3,16.3,23.1,24.1/rA:54OO1N1CCCCCCCCC3CCC3C3CCCCC3CC2C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s4;s8s9;s5;s7;s6;s7;s8;s11s12;s7;s8;s12;s14;s13s15;s1s19s20;s3s15;s1s2;s24;s4;s5;s6;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-635.inp" -scrdir="/scratch/" chk=000193544-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 000193544 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000481 0.000071 0.157668 0.023527 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.693554e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2221.5118834497 308 716 308 92 92 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 54 54 54 1.00e+00 60 F C22H29NO2 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 0 310.2408999999998 AuxInfo=1/0/N:25,17,18,16,21,11,13,20,9,14,10,19,23,24,12,15,22,5,6,4,7,8,3,2,1/CRV:4.3,5.3,13.2,14.3,15.3,16.3,23.1,24.1/rA:54OO1N1CCCCCCCCC3CCC3C3CCCCC3CC2C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s4;s8s9;s5;s7;s6;s7;s8;s11s12;s7;s8;s12;s14;s13s15;s1s19s20;s3s15;s1s2;s24;s4;s5;s6;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6921198 0.0895095 0.0842503 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= 21736 NPrTT= 109423 LenC2= 18267 LenP2D= 57026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 7.06D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 286 286 286 287 287 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1058.98490867425 -1059.00331214571 -0.018403471458 -1059.28401476776 -0.280702622055 -1058.28532775151 0.998687016254 -1059.39936662083 -1.114038869318 -1059.49087491553 -0.091508294706 -1059.49405092089 -0.003176005361 -1059.49423407493 -0.000183154036 -1059.49436575282 -0.000131677893 -1059.49439236141 -0.000026608588 -1059.49474274141 -0.000350380002 -1059.49475199983 -0.000009258420 -1059.49474569071 0.000006309126 -1059.49475308693 -0.000007396221 -1059.49475338111 -0.000000294180 -1059.49475338437 -0.000000003257 -1059.49475338521 -0.000000000849 -1059.49475338559 -0.000000000371 -1059.49475338555 0.000000000032 -1059.49475339 19 1.053951242706e+03 -6.906554077915e+03 2.571596198374e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307462 IEndB= 307462 NGot= 939524096 MDV= 939328447 LenX= 939328447 LenY= 939233142 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523244 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= 730000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 4.10D+02 1.12D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 1.67D+02 3.40D+00. 162 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 7.94D-01 6.65D-02. 162 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 4.99D-04 3.19D-03. 82 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 4.47D-08 4.87D-05. 7 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 6.43D-12 3.40D-07. 2 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 3.72D-15 4.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 739 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.463 7.544 234.006 10.389 -0.445 170.628 422.208 30.676 489.099 25.090 -9.373 321.012 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11154.900S 2017-10-22T12:23:09.000+02:00 -18.80065 -18.75860 -14.01299 -10.02910 -9.95862 -9.94649 -9.94370 -9.93217 -9.92937 -9.92259 -9.91523 -9.91058 -9.90805 -9.90719 -9.90704 -9.90699 -9.90171 -9.90157 -9.90110 -9.90005 -9.89939 -9.89734 -9.89704 -9.89291 -9.88958 -1.00279 -0.92690 -0.83483 -0.80873 -0.78433 -0.74666 -0.72422 -0.70982 -0.69899 -0.68085 -0.66822 -0.66220 -0.64018 -0.62068 -0.61555 -0.58016 -0.56293 -0.55298 -0.54822 -0.52412 -0.51280 -0.50050 -0.49460 -0.46339 -0.45122 -0.43869 -0.43343 -0.42679 -0.41701 -0.41500 -0.40905 -0.40688 -0.40342 -0.39356 -0.38815 -0.37851 -0.37337 -0.36933 -0.36559 -0.36187 -0.35818 -0.35478 -0.34787 -0.34227 -0.34051 -0.33825 -0.33506 -0.32736 -0.32343 -0.31779 -0.31574 -0.31380 -0.30963 -0.30219 -0.29852 -0.29643 -0.29027 -0.28660 -0.28400 -0.27982 -0.27165 -0.25868 -0.25080 -0.24830 -0.22886 -0.22473 -0.20771 -0.07947 -0.04434 -0.01883 -0.01582 0.04949 0.05588 0.06661 0.07183 0.07426 0.08030 0.08778 0.09046 0.09446 0.10108 0.10387 0.10875 0.11284 0.11640 0.11806 0.11964 0.12223 0.12461 0.12861 0.13118 0.13419 0.13883 0.14432 0.14563 0.14871 0.15107 0.15408 0.15727 0.16417 0.16647 0.16940 0.17225 0.17579 0.17651 0.18381 0.18493 0.18996 0.19435 0.19749 0.20078 0.20475 0.21012 0.21232 0.21671 0.21972 0.22965 0.23076 0.23533 0.24265 0.24638 0.24918 0.25611 0.25902 0.26351 0.26460 0.26577 0.27681 0.27959 0.28148 0.29144 0.29738 0.29902 0.31000 0.31410 0.31921 0.32915 0.32997 0.33907 0.34160 0.34654 0.35299 0.35644 0.36800 0.37126 0.37751 0.37886 0.38807 0.39146 0.39335 0.40160 0.40720 0.41103 0.41456 0.41795 0.42443 0.43705 0.44098 0.44390 0.44716 0.45826 0.46299 0.47492 0.47773 0.47928 0.49096 0.49684 0.50465 0.51443 0.52051 0.52514 0.53416 0.53765 0.54721 0.55863 0.56514 0.57318 0.57580 0.58196 0.59345 0.59912 0.61342 0.62047 0.62950 0.63410 0.64767 0.66302 0.67499 0.68597 0.69642 0.71204 0.71551 0.71933 0.75827 0.76318 0.77332 0.80496 0.82803 0.84569 0.85188 0.85978 0.86647 0.87423 0.88038 0.88849 0.89442 0.90053 0.92412 0.92875 0.93696 0.96583 0.96714 0.97776 0.99994 1.00227 1.01145 1.02128 1.02624 1.04118 1.04417 1.06150 1.06625 1.07588 1.07989 1.08849 1.09518 1.09853 1.10955 1.13208 1.13626 1.14539 1.15628 1.16561 1.17308 1.17752 1.18719 1.19722 1.20539 1.21388 1.23647 1.27161 1.28706 1.29989 1.30905 1.31531 1.33127 1.35619 1.36840 1.39339 1.42954 1.44625 1.47126 1.47843 1.50937 1.61125 1.63581 1.65442 1.78368 22.36302 22.38483 22.45665 22.53212 22.56353 22.59009 22.60317 22.60872 22.61034 22.62717 22.63364 22.64856 22.65738 22.67214 22.68344 22.70433 22.70963 22.72106 22.74607 22.75657 22.77580 22.79404 31.49651 41.52548 41.53223 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 O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.270975 -0.250890 -0.036756 -0.101726 -0.191164 -0.168056 0.276068 0.249569 -0.546330 -0.516047 -0.491523 0.479488 -0.562407 -0.520806 0.360527 -0.473390 -0.830442 -0.809926 -0.679948 -0.483984 -0.361885 0.029230 -0.275527 0.285566 -0.762022 0.203861 0.250890 0.225317 0.225313 0.223842 0.213848 0.220739 0.216177 0.215472 0.233580 0.235599 0.211064 0.222785 0.216234 0.228856 0.225257 0.222246 0.234731 0.229407 0.236215 0.256109 0.219518 0.218432 0.219576 0.258630 0.251184 0.247198 0.246457 0.244819 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 O O N C C C C C C C C C C C C C C C C C C C C C C -0.270975 -0.250890 -0.036756 0.102135 0.059726 0.057261 0.276068 0.249569 -0.097175 -0.081460 -0.059874 0.479488 -0.093228 -0.086957 0.360527 -0.257156 -0.154083 -0.109573 -0.204321 -0.045976 -0.103255 0.280414 -0.275527 0.285566 -0.023547 0.00000 1.27433255e+00 3.46536309e-01 8.89181633e-01 3.13462977e+02 7.54423214e+00 2.34005991e+02 1.03886090e+01 -4.44739389e-01 1.70627520e+02 -14.8985 -6.9906 -3.7885 -0.0008 -0.0006 -0.0003 15.1885 22.3670 38.3236 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 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