Gaussian 09 GINC-KIMIK2033 CBGUSER 000052724 EM64L-G09RevD.01 18-May-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 379.2468095999997 0 1 AuxInfo=1/0/N:10,29,28,16,14,27,26,17,25,24,11,13,8,12,23,7,9,21,20,19,15,22,18,1,2,3,6,5,4/E:(24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,28.1/rA:51FFFOO1NCCC3CCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s7;s6;s9;s4s11;s9;s12;s14;s15s16;s1s2s3s15;;;s20;s4s5s19;s19s20;s19;s21s24;s20;s21;s26;s27s28;s7;s8;s8;s6;s10;s10;s10;s11;s11;s12;s13;s13;s14;s16;s17;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30676.inp" -scrdir="/scratch/" chk=000052724.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 000052724 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 19 19 19 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 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 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 1 1 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 19 19 19 20 20 20 21 21 23 24 24 25 26 26 27 27 28 28 29 18 18 18 13 22 22 7 11 33 8 10 30 9 31 32 12 14 34 35 36 13 37 38 15 39 40 41 16 42 17 18 17 43 44 22 23 24 21 23 26 25 27 45 25 46 47 28 48 29 49 29 50 51 1.3661 1.3659 1.3648 1.4316 1.3683 1.2383 1.4572 1.4554 1.0197 1.5397 1.5288 1.0981 1.5098 1.0991 1.0985 1.3858 1.3857 1.0944 1.0961 1.0966 1.5204 1.0966 1.0935 1.3949 1.0869 1.0961 1.0967 1.3949 1.0861 1.3948 1.4914 1.3948 1.086 1.0865 1.4541 1.3952 1.3916 1.4153 1.4044 1.4044 1.4044 1.4044 1.0882 1.3952 1.0869 1.088 1.3951 1.0876 1.3951 1.088 1.3917 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 7 7 11 6 6 6 8 8 10 7 7 7 9 9 31 8 8 12 7 7 7 34 34 35 6 6 6 13 13 37 9 9 15 4 4 4 11 11 40 9 9 16 12 12 17 14 14 17 15 15 16 1 1 1 2 2 3 22 22 23 21 21 23 20 20 25 4 4 5 19 19 20 19 19 25 21 21 24 20 20 28 21 21 29 26 26 29 27 27 28 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 22 11 33 33 8 10 30 10 30 30 9 31 32 31 32 32 12 14 14 34 35 36 35 36 36 13 37 38 37 38 38 15 39 39 11 40 41 40 41 41 16 42 42 17 18 18 17 43 43 16 44 44 2 3 15 3 15 15 23 24 24 23 26 26 25 27 27 5 19 19 20 45 45 25 46 46 24 47 47 28 48 48 29 49 49 29 50 50 28 51 51 116.8784 111.0056 110.2727 109.83 109.5148 108.3354 109.7422 112.5265 107.8069 108.8922 113.6049 110.2143 109.4081 109.1897 109.0548 105.008 119.3582 119.3153 121.3265 112.7133 112.2285 109.7997 108.994 105.8489 106.9021 110.672 109.4345 112.9297 108.7105 106.2699 108.6972 119.3339 120.8475 119.8177 108.7475 109.1596 109.4732 109.6798 110.6858 109.0732 119.3296 121.1969 119.4734 120.0004 119.993 120.0066 120.0072 119.9942 119.9986 120.0024 121.0744 118.9232 105.1014 105.548 113.6259 105.5573 113.5985 112.6326 119.9954 119.9699 120.0346 119.2835 119.2682 121.4483 119.2609 119.2784 121.4607 123.9631 111.5898 124.4471 120.6853 121.3798 117.9348 120.0506 121.2087 118.7408 120.6852 120.5148 118.8001 120.6846 120.5656 118.7492 120.6778 120.5389 118.7833 120.0418 119.9286 120.0295 120.0491 119.9482 120.0026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 13 13 11 11 11 33 33 33 7 7 7 33 33 33 6 6 6 10 10 10 30 30 30 6 6 6 8 8 8 30 30 30 7 7 31 31 32 32 8 8 14 14 8 8 12 12 6 6 6 37 37 37 38 38 38 9 9 39 39 9 9 42 42 12 12 18 18 12 12 12 17 17 17 14 14 43 43 23 23 24 24 22 22 24 24 22 22 23 23 23 23 26 26 21 21 26 26 21 21 23 23 20 20 27 27 20 20 25 25 19 19 46 46 20 20 48 48 21 21 49 49 26 26 50 50 4 4 4 4 4 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 13 13 13 22 22 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 21 21 21 21 23 23 23 23 26 26 26 26 25 25 25 25 27 27 27 27 25 25 25 25 28 28 28 28 29 29 29 29 29 29 29 29 11 40 41 5 19 8 10 30 8 10 30 13 37 38 13 37 38 9 31 32 9 31 32 9 31 32 34 35 36 34 35 36 34 35 36 12 14 12 14 12 14 15 39 15 39 16 42 16 42 4 40 41 4 40 41 4 40 41 17 18 17 18 17 43 17 43 16 44 16 44 1 2 3 1 2 3 15 44 15 44 4 5 4 5 20 45 20 45 25 46 25 46 25 27 25 27 19 45 19 45 28 48 28 48 24 47 24 47 29 49 29 49 21 47 21 47 29 50 29 50 28 51 28 51 27 51 27 51 -179.999 60.3701 -58.9561 -0.0008 -179.9462 176.4003 -60.5305 58.2426 -61.648 61.4212 -179.8057 -179.538 -59.7559 61.4662 58.2525 178.0346 -60.7433 -58.3335 64.5657 179.5456 -178.8849 -55.9858 58.9942 61.0231 -176.0778 -61.0978 75.2569 -48.2626 -167.0096 -163.5156 72.9648 -45.7821 -44.0528 -167.5724 73.6807 90.0149 -90.0605 -33.4453 146.4793 -147.6687 32.256 179.9345 0.2709 0.0115 -179.6521 -179.9359 0.2151 -0.0128 -179.8618 59.2598 178.5663 -61.0355 -60.9559 58.3506 178.7488 -177.7906 -58.4841 61.9141 0.0014 179.9253 179.6686 -0.4076 0.0012 -179.9098 179.8528 -0.0582 -0.0128 179.9212 -179.9367 -0.0027 -179.9232 -59.8299 60.1196 0.0007 120.0939 -119.9566 0.0115 -179.9239 179.9225 -0.0129 -0.0118 -179.9569 179.9367 -0.0084 179.9761 -0.1606 0.0277 179.891 -179.9589 0.0365 -0.0105 179.985 0.0133 179.9968 179.9846 -0.0318 -0.029 -179.8968 -179.9996 0.1325 0.0318 -179.6762 -179.9975 0.2945 0.0035 179.998 -179.9797 0.0148 0.0052 -179.986 179.9884 -0.0028 -0.0051 -179.9996 179.9994 0.0048 -0.0046 -179.9807 179.7086 -0.2675 0.0221 179.9989 -179.9865 -0.0097 -0.0225 -179.9993 179.9536 -0.0232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 306 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 51 51 51 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= 23871 NPrTT= 122940 LenC2= 20163 LenP2D= 61182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 4.17D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00207 0.00234 0.00431 0.00555 0.00889 0.01142 0.01256 0.01418 0.01682 0.01759 0.01932 0.01988 0.01997 0.02014 0.02069 0.02088 0.02092 0.02094 0.02098 0.02104 0.02154 0.02160 0.02164 0.02167 0.02170 0.02171 0.02181 0.02200 0.02218 0.02224 0.02268 0.02337 0.02885 0.03794 0.04086 0.04429 0.05060 0.05363 0.05485 0.05498 0.05536 0.05711 0.05755 0.06031 0.06276 0.09337 0.09375 0.09582 0.10422 0.10814 0.11345 0.12674 0.13044 0.13683 0.14026 0.15452 0.15863 0.15958 0.15986 0.16000 0.16000 0.16000 0.16002 0.16004 0.16006 0.16010 0.16020 0.16065 0.16166 0.18209 0.19583 0.21828 0.21999 0.22044 0.22295 0.22520 0.22716 0.23087 0.23477 0.23651 0.24115 0.24314 0.24495 0.24752 0.24941 0.25018 0.25142 0.25333 0.25512 0.26410 0.26795 0.28844 0.29854 0.30183 0.31904 0.33133 0.33709 0.33807 0.33932 0.33954 0.34036 0.34062 0.34105 0.34162 0.34296 0.34470 0.34652 0.35041 0.35051 0.35094 0.35140 0.35182 0.35245 0.35262 0.35267 0.35274 0.35314 0.35529 0.37110 0.37551 0.38543 0.39551 0.40320 0.41580 0.42450 0.42687 0.43025 0.43712 0.43773 0.44305 0.45159 0.45718 0.45821 0.45954 0.46425 0.46586 0.46849 0.47190 0.47905 0.48743 0.49000 0.50856 0.51512 0.52167 0.87994 0.93879 RFO step: Lambda=-6.83543815D-08. 1 2 3 0.00189871 0.00000242 0.00000000 0.00000065 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 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 2.67205 2.68020 2.70360 2.80423 2.64422 2.37674 2.79444 2.78493 1.94557 2.94905 2.93650 2.09553 2.86940 2.09551 2.09090 2.67388 2.68144 2.08889 2.09287 2.09073 2.89193 2.09018 2.11288 2.67082 2.06652 2.09154 2.08927 2.67118 2.07358 2.67268 2.83570 2.66537 2.06954 2.06782 2.81428 2.64824 2.71387 2.74003 2.70209 2.71207 2.71299 2.70795 2.06837 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-0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00003 -0.00003 -0.00006 2.67213 2.68025 2.70370 2.80438 2.64402 2.37683 2.79415 2.78478 1.94550 2.94916 2.93651 2.09556 2.86929 2.09550 2.09087 2.67379 2.68150 2.08888 2.09286 2.09070 2.89171 2.09019 2.11295 2.67090 2.06653 2.09155 2.08925 2.67111 2.07359 2.67260 2.83560 2.66540 2.06953 2.06782 2.81428 2.64821 2.71390 2.74003 2.70205 2.71207 2.71298 2.70795 2.06837 2.62964 2.06825 2.07161 2.63883 2.07272 2.64069 2.07217 2.70693 2.07040 2.07052 2.02322 2.05328 1.95763 1.96617 1.91077 1.99031 1.85791 1.92879 1.87914 1.89240 1.97774 1.88666 1.88564 1.92974 1.91628 1.86371 2.11340 2.10403 2.06537 1.93441 1.93277 1.94535 1.88447 1.88178 1.88277 1.95957 1.88846 1.98639 1.89035 1.87369 1.86091 2.10298 2.08770 2.09225 1.87719 1.89133 1.90455 1.93851 1.96375 1.88714 2.11412 2.08192 2.08714 2.11013 2.07725 2.09480 2.09874 2.09581 2.08858 2.07495 2.09861 2.10959 1.86406 1.84016 1.97831 1.83380 1.97321 1.96273 2.13309 2.05347 2.09662 2.08049 2.07788 2.12481 2.07457 2.07615 2.13246 2.13811 1.95992 2.18513 2.10576 2.08474 2.09265 2.09884 2.06118 2.12314 2.11008 2.07532 2.09778 2.10693 2.07261 2.10365 2.10725 2.07585 2.10008 2.09778 2.09925 2.08616 2.10037 2.09681 2.08601 -2.97057 1.21556 -0.83553 -0.02014 3.12921 2.83893 -1.27338 0.81244 -1.12182 1.04906 3.13487 -2.73219 -0.64696 1.41794 1.23235 -2.96561 -0.90071 -1.16596 0.97918 2.98994 2.91088 -1.22716 0.78360 0.84700 2.99214 -1.28028 0.94460 -1.14646 3.04059 3.10580 1.01474 -1.08140 -1.12163 3.07050 0.97436 1.46283 -1.64812 -0.65833 2.51390 -2.71028 0.46195 -3.10875 0.00841 0.00286 3.12003 3.10071 -0.04045 -0.01108 3.13095 1.27764 -2.93863 -0.82032 -0.80649 1.26042 -2.90445 -2.80974 -0.74282 1.37549 0.00478 -3.08871 -3.11232 0.07737 0.01172 -3.14032 -3.13031 0.00084 -0.00428 3.12795 3.08873 -0.06223 -2.77787 -0.65327 1.42007 0.41139 2.53599 -1.67385 -0.00388 -3.13604 -3.13507 0.01595 -0.04109 3.10851 3.10597 -0.02761 -3.13996 -0.00756 -0.00397 3.12843 3.13914 0.00352 0.00290 -3.13272 0.00026 3.14052 -3.13924 0.00102 0.00238 -3.12998 -3.14136 0.00946 -0.00271 3.13988 3.14103 0.00043 -0.00131 3.13641 -3.14153 -0.00381 0.00049 -3.13917 3.14070 0.00104 -0.00023 -3.13790 3.13517 -0.00250 0.00286 -3.13749 -3.13974 0.00309 -0.00038 -3.14138 3.13926 -0.00174 -0.00131 3.13970 3.13905 -0.00313 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000011 0.007609 0.001899 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.685182e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 19 19 19 20 20 20 21 21 23 24 24 25 26 26 27 27 28 28 29 18 18 18 13 22 22 7 11 33 8 10 30 9 31 32 12 14 34 35 36 13 37 38 15 39 40 41 16 42 17 18 17 43 44 22 23 24 21 23 26 25 27 45 25 46 47 28 48 29 49 29 50 51 1.414 1.4183 1.4307 1.4839 1.3993 1.2577 1.4788 1.4737 1.0296 1.5606 1.5539 1.1089 1.5184 1.1089 1.1065 1.415 1.419 1.1054 1.1075 1.1064 1.5303 1.1061 1.1181 1.4133 1.0936 1.1068 1.1056 1.4135 1.0973 1.4143 1.5006 1.4105 1.0952 1.0942 1.4893 1.4014 1.4361 1.45 1.4299 1.4352 1.4357 1.433 1.0945 1.3916 1.0945 1.0962 1.3964 1.0968 1.3974 1.0965 1.4324 1.0956 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 13 7 7 11 6 6 6 8 8 10 7 7 7 9 9 31 8 8 12 7 7 7 34 34 35 6 6 6 13 13 37 9 9 15 4 4 4 11 11 40 9 9 16 12 12 17 14 14 17 15 15 16 1 1 1 2 2 3 22 22 23 21 21 23 20 20 25 4 4 5 19 19 20 19 19 25 21 21 24 20 20 28 21 21 29 26 26 29 27 27 28 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 22 11 33 33 8 10 30 10 30 30 9 31 32 31 32 32 12 14 14 34 35 36 35 36 36 13 37 38 37 38 38 15 39 39 11 40 41 40 41 41 16 42 42 17 18 18 17 43 43 16 44 44 2 3 15 3 15 15 23 24 24 23 26 26 25 27 27 5 19 19 20 45 45 25 46 46 24 47 47 28 48 48 29 49 49 29 50 50 28 51 51 115.9148 117.6301 112.1405 112.6431 109.4808 114.0342 106.4464 110.511 107.6666 108.4315 113.3293 108.1004 108.038 110.5614 109.786 106.7811 121.0813 120.5535 118.3429 110.8338 110.7414 111.463 107.9747 107.8144 107.8708 112.2673 108.2045 113.8056 108.3072 107.3665 106.6232 120.4899 119.6101 119.885 107.5538 108.364 109.1289 111.0768 112.5022 108.1265 121.1262 119.2862 119.5876 120.8987 119.0268 120.0174 120.2479 120.0836 119.6658 118.8908 120.2417 120.8652 106.8052 105.4347 113.3516 105.0692 113.0511 112.4545 122.224 117.6495 120.1257 119.2045 119.0537 121.7417 118.864 118.9564 122.1796 122.4991 112.2977 125.2015 120.6504 119.4479 119.8996 120.2582 118.1012 121.6396 120.897 118.9098 120.1929 120.7169 118.7555 120.5277 120.7349 118.9411 120.3239 120.1954 120.2753 119.5292 120.3425 120.1363 119.5213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 22 13 13 11 11 11 33 33 33 7 7 7 33 33 33 6 6 6 10 10 10 30 30 30 6 6 6 8 8 8 30 30 30 7 7 31 31 32 32 8 8 14 14 8 8 12 12 6 6 6 37 37 37 38 38 38 9 9 39 39 9 9 42 42 12 12 18 18 12 12 12 17 17 17 14 14 43 43 23 23 24 24 22 22 24 24 22 22 23 23 23 23 26 26 21 21 26 26 21 21 23 23 20 20 27 27 20 20 25 25 19 19 46 46 20 20 48 48 21 21 49 49 26 26 50 4 4 4 4 4 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 13 13 13 22 22 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 21 21 21 21 23 23 23 23 26 26 26 26 25 25 25 25 27 27 27 27 25 25 25 25 28 28 28 28 29 29 29 29 29 29 29 11 40 41 5 19 8 10 30 8 10 30 13 37 38 13 37 38 9 31 32 9 31 32 9 31 32 34 35 36 34 35 36 34 35 36 12 14 12 14 12 14 15 39 15 39 16 42 16 42 4 40 41 4 40 41 4 40 41 17 18 17 18 17 43 17 43 16 44 16 44 1 2 3 1 2 3 15 44 15 44 4 5 4 5 20 45 20 45 25 46 25 46 25 27 25 27 19 45 19 45 28 48 28 48 24 47 24 47 29 49 29 49 21 47 21 47 29 50 29 50 28 51 28 51 27 51 27 -170.1906 69.6485 -47.8746 -1.1817 179.2701 162.6779 -72.9411 46.5701 -64.3124 60.0686 179.5798 -156.4819 -37.0118 81.2982 70.7313 -169.7986 -51.4887 -66.785 56.1276 171.3346 166.8029 -70.2845 44.9225 48.5456 171.4582 -73.3348 54.1366 -65.6768 174.2254 177.964 58.1506 -61.9472 -64.2471 175.9395 55.8417 83.7078 -94.5428 -37.8353 143.9141 -155.3935 26.3559 -178.1299 0.4613 0.1584 178.7496 177.6699 -2.2937 -0.6277 179.4086 73.2138 -168.3588 -46.9893 -46.1963 72.2312 -166.3993 -160.9799 -42.5524 78.8171 0.2732 -176.979 -178.3141 4.4337 0.6694 -179.9267 -179.3671 0.0368 -0.2395 179.219 176.9857 -3.5559 -159.1376 -37.4051 81.384 23.5854 145.3179 -95.893 -0.2264 -179.6813 -179.6327 0.9123 -2.4578 178.0085 177.8715 -1.6622 -179.8842 -0.4142 -0.2214 179.2486 179.8472 0.196 0.1692 -179.482 0.0197 179.942 -179.8617 0.0605 0.1267 -179.3409 -179.9952 0.5372 -0.1554 179.8982 179.9662 0.0199 -0.0712 179.7039 -179.9908 -0.2157 0.0253 -179.8631 179.9449 0.0564 -0.0216 -179.7937 179.617 -0.1552 0.163 -179.7675 -179.8916 0.1779 -0.0198 -179.9876 179.8671 -0.1007 -0.0748 179.8931 179.8562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379.2468095999997 AuxInfo=1/0/N:10,29,28,16,14,27,26,17,25,24,11,13,8,12,23,7,9,21,20,19,15,22,18,1,2,3,6,5,4/E:(24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,28.1/rA:51FFFOO1NCCC3CCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s7;s6;s9;s4s11;s9;s12;s14;s15s16;s1s2s3s15;;;s20;s4s5s19;s19s20;s19;s21s24;s20;s21;s26;s27s28;s7;s8;s8;s6;s10;s10;s10;s11;s11;s12;s13;s13;s14;s16;s17;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1981059 0.1348905 0.0963238 -13.98502 -10.14036 -10.01421 -9.95203 -9.93879 -9.93382 -9.92638 -9.92289 -9.91974 -9.91872 -9.91721 -9.91582 -9.90960 -9.90918 -9.90751 -9.90719 -9.90277 -9.90146 -9.90135 -9.90091 -9.90059 -9.89950 -9.89912 -9.89225 -1.21412 -1.12001 -1.11731 -1.01873 -0.93400 -0.85562 -0.81282 -0.80765 -0.76011 -0.74428 -0.72314 -0.71154 -0.70291 -0.69046 -0.67202 -0.65102 -0.63989 -0.63277 -0.60149 -0.57638 -0.57286 -0.56298 -0.55336 -0.54741 -0.54267 -0.52046 -0.51870 -0.51651 -0.50171 -0.47947 -0.46448 -0.46127 -0.45583 -0.44996 -0.43497 -0.43447 -0.41847 -0.41131 -0.40833 -0.40234 -0.40098 -0.39718 -0.39104 -0.39086 -0.38885 -0.37967 -0.37662 -0.36757 -0.36440 -0.36059 -0.35988 -0.35892 -0.35495 -0.35053 -0.34766 -0.34306 -0.33971 -0.33531 -0.33487 -0.33081 -0.32623 -0.31706 -0.30959 -0.30543 -0.29975 -0.29570 -0.28999 -0.28616 -0.25814 -0.25132 -0.24832 -0.23701 -0.22736 -0.21902 -0.19207 -0.17729 -0.08225 -0.06320 -0.05376 -0.04667 -0.01013 0.00737 0.05278 0.06784 0.06892 0.07062 0.07846 0.08069 0.08404 0.09276 0.09660 0.10475 0.10990 0.11522 0.11664 0.12115 0.12384 0.12593 0.13166 0.13732 0.13958 0.14216 0.14450 0.14548 0.14903 0.15642 0.16052 0.16955 0.17060 0.17443 0.17858 0.18366 0.19138 0.19535 0.20011 0.20209 0.20791 0.21127 0.22190 0.22279 0.22853 0.23001 0.23528 0.23844 0.24324 0.24798 0.25689 0.25719 0.25985 0.26853 0.26904 0.27403 0.28396 0.28481 0.29215 0.29670 0.29827 0.30186 0.31128 0.31550 0.31912 0.32836 0.33127 0.33805 0.33957 0.34179 0.34889 0.35037 0.35667 0.36027 0.36297 0.36776 0.37130 0.37382 0.37706 0.37909 0.38549 0.38809 0.39321 0.39704 0.39928 0.40352 0.40745 0.41353 0.41645 0.41847 0.42339 0.43067 0.43377 0.43720 0.44057 0.44968 0.45591 0.45861 0.46052 0.47336 0.48133 0.48518 0.49189 0.49482 0.50296 0.51231 0.52055 0.52480 0.53682 0.54590 0.55297 0.56808 0.58140 0.59059 0.59857 0.60194 0.61488 0.63303 0.63597 0.64888 0.65276 0.66574 0.67166 0.67299 0.69018 0.70437 0.71747 0.73140 0.73545 0.74589 0.75508 0.76642 0.77439 0.77772 0.78644 0.79850 0.81428 0.82426 0.83812 0.84196 0.84946 0.86102 0.86879 0.89057 0.90370 0.90915 0.91728 0.92235 0.93383 0.94324 0.95230 0.96453 0.97358 0.98058 0.98416 0.99390 1.00228 1.00471 1.01679 1.02437 1.03449 1.04279 1.04868 1.05662 1.06898 1.07740 1.08539 1.09071 1.10418 1.10890 1.11348 1.12971 1.13510 1.14456 1.15559 1.16845 1.17838 1.19817 1.20239 1.20829 1.21550 1.24167 1.25855 1.28905 1.29995 1.31042 1.32265 1.35283 1.36663 1.43720 1.44909 1.47147 1.48783 1.52809 1.60051 1.69061 1.81048 1.83997 1.91586 2.24784 22.27065 22.27462 22.41453 22.46485 22.49818 22.52258 22.53443 22.55917 22.57031 22.58688 22.59732 22.62934 22.64795 22.66058 22.66135 22.68364 22.69624 22.71563 22.71669 22.77739 22.79578 22.80683 22.83514 31.52945 41.53640 41.57535 52.93387 52.96776 53.09282 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 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0.09896 -0.00262 0.07795 -0.10395 -0.00240 0.04501 0.03392 -0.06024 0.04398 -0.00325 -0.10793 0.28540 -0.14703 0.00405 1.03719 -0.01621 -0.07464 0.03405 0.01444 0.11398 0.12107 0.39142 0.15266 -0.20069 -0.27172 -0.22798 -0.26545 -0.40756 -0.06452 0.12501 0.19724 -0.50732 0.31324 0.42668 0.01971 -0.00692 0.00731 0.03046 -0.00272 0.00445 0.01579 -0.00499 0.00097 -0.00895 0.00036 0.01113 -0.00016 0.00017 -0.00130 0.00253 0.01083 -0.00062 -0.00066 0.00148 0.00046 0.00045 0.00138 -0.00147 0.00116 0.00669 -0.00972 -0.00508 0.00615 0.00004 -0.00037 -0.00037 0.00034 -0.00006 -0.00024 -0.00004 -0.00003 0.00007 -0.00003 -0.00008 0.00001 0.00002 0.00018 -0.00017 -0.00002 0.00014 0.00010 0.00000 -0.00024 -0.00001 0.00012 -0.00003 0.00018 -0.00065 0.00001 -0.00171 0.00221 0.00123 0.00062 -0.00127 0.00186 0.00020 0.00058 0.00000 -0.00036 -0.00046 -0.00345 -0.00038 0.00594 0.00024 -0.00047 -0.00332 0.00355 -0.00133 0.00057 -0.00102 0.00495 0.00227 0.00422 -0.00972 -0.00024 -0.00182 0.00189 -0.00390 0.00225 0.00164 0.00923 -0.00530 0.00938 -0.00196 0.00121 0.00826 -0.00129 0.01186 0.04832 0.00933 0.00209 0.00972 -0.00936 -0.00211 0.00166 0.01646 -0.00018 -0.06416 0.01610 0.00170 -0.06533 -0.01197 0.00957 0.06478 0.03093 -0.06679 0.01809 0.02784 -0.04080 0.00060 -0.01084 -0.01813 0.03314 -0.02325 0.01370 0.01175 -0.02459 -0.05206 0.03275 0.01297 -0.00036 -0.00666 -0.14507 0.05818 0.00131 -0.02291 -0.00120 0.00045 -0.00129 0.00558 -0.00080 -0.00322 0.00245 -0.00081 -0.00272 0.00574 -0.00155 -0.00933 -0.00271 -0.00002 -0.00172 -0.00053 -0.13250 0.05938 0.01779 0.01303 0.01973 -0.21599 -0.25271 0.33920 -0.38942 0.18043 0.05999 0.63677 0.10377 -0.45529 0.05813 0.00626 0.23222 -0.17846 0.01120 0.07089 -0.08519 -0.05730 0.01967 0.04234 0.04499 0.15642 0.01621 -0.33239 -0.01125 -0.04864 -0.05121 -0.14550 -0.09863 -0.02704 -0.54825 -0.02074 -0.38296 0.25535 0.19567 -0.60326 -0.21574 0.02297 -0.26162 -0.10101 0.29296 -0.36709 -0.02590 -0.35842 0.12157 0.01871 -0.45921 0.29608 0.47129 -0.15390 0.25121 -0.40118 0.58049 0.17292 0.05596 0.42611 0.17318 -0.38545 -0.02229 0.32758 -0.36079 0.87955 -0.94298 -0.60544 0.19861 1.27769 -0.71428 -0.50970 1.00793 0.22337 -1.07899 -0.77754 0.37201 -0.74170 -0.99427 -0.70404 0.04485 0.38608 0.09384 0.46405 0.21608 0.18849 -0.17073 -0.60312 0.92212 -0.06080 0.39277 0.88418 0.52527 -0.09047 0.03249 0.07674 0.01661 0.18086 0.62543 0.18350 0.12114 -0.70231 0.94151 0.40620 0.97647 -0.18130 -0.05030 1.18111 0.14299 -0.20240 -0.93399 0.72365 -0.04774 -1.74474 -0.79308 -0.39095 -1.09163 -1.02276 -0.27087 -0.17496 -0.21001 -0.26360 -0.04472 -0.30692 0.78402 0.38690 -0.36424 1.22548 -0.43557 -0.35271 0.07358 -0.09385 -0.03803 0.04194 0.03250 0.02324 -0.02237 -0.07433 -0.43136 0.04978 0.60194 -0.61362 -0.91636 0.13782 -0.19240 -0.24515 0.27529 -0.13133 -0.25504 0.29979 0.48253 0.25545 -0.08306 0.12732 -0.55584 0.65738 -0.14784 -0.20048 -0.13831 0.08948 -0.16175 0.07743 0.31238 -0.85181 0.17341 -0.40074 -2.82258 0.00469 0.43828 0.05271 -0.37563 -0.49233 -0.15402 -1.19020 -0.22824 0.93036 1.30120 1.15682 0.98149 1.59892 0.35610 -0.57500 -0.38166 1.58197 -0.90880 -1.33109 -0.03248 -0.00188 0.05593 -0.14888 0.06068 -0.01015 -0.04892 0.01331 -0.00355 0.06497 -0.00054 -0.08673 0.00101 0.00118 0.00498 -0.04225 -0.08181 0.00803 -0.00414 0.00528 0.00007 0.00174 -0.00253 0.03273 -0.02685 -0.10697 0.00165 0.02342 0.00714 -0.00041 0.00324 -0.00217 -0.00514 0.00191 0.00017 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 -4.6137 1.0038 3.5578 5.9120 -136.1468 -173.9428 -169.3670 10.6614 -2.1860 7.7371 23.6720 -14.1239 -9.5481 10.6614 -2.1860 7.7371 56.5435 78.6067 -2.2059 -8.1155 -11.5606 -8.3352 -11.8414 9.2418 57.3069 4.8720 -8065.3115 -5399.4934 -1379.2612 -29.4132 -87.1648 104.2818 -62.0573 -13.7291 12.2754 -2213.1272 -1685.9467 -1075.4990 100.8684 11.7923 -22.3748 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379.2468095999997 AuxInfo=1/0/N:10,29,28,16,14,27,26,17,25,24,11,13,8,12,23,7,9,21,20,19,15,22,18,1,2,3,6,5,4/E:(24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,28.1/rA:51FFFOO1NCCC3CCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s7;s6;s9;s4s11;s9;s12;s14;s15s16;s1s2s3s15;;;s20;s4s5s19;s19s20;s19;s21s24;s20;s21;s26;s27s28;s7;s8;s8;s6;s10;s10;s10;s11;s11;s12;s13;s13;s14;s16;s17;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2166895 0.1245993 0.1057111 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= 326 326 327 327 327 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 23871 NPrTT= 122940 LenC2= 20284 LenP2D= 61599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 4.62D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 318 318 318 318 318 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1392.16348527896 -1392.33759894110 -0.174113662140 -1392.51342949371 -0.175830552605 -1389.28356238980 3.229867103910 -1392.15372830744 -2.870165917646 -1392.63772478265 -0.483996475205 -1392.66396554994 -0.026240767290 -1392.66767726959 -0.003711719650 -1392.66856344184 -0.000886172248 -1392.66858717176 -0.000023729928 -1392.66859075871 -0.000003586950 -1392.66835135261 0.000239406101 -1392.66836855709 -0.000017204482 -1392.66836747573 0.000001081367 -1392.66836873490 -0.000001259174 -1392.66836875453 -0.000000019625 -1392.66836875764 -0.000000003118 -1392.66836875811 -0.000000000470 -1392.66836875821 -0.000000000095 -1392.66836875811 0.000000000095 -1392.66836876 20 1.388033528440e+03 -8.896861746083e+03 3.297702404584e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357328 IEndB= 357328 NGot= 939524096 MDV= 939295299 LenX= 939295299 LenY= 939183302 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. -1.81517136e+00 3.94918243e-01 1.39975303e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 9 9 9 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029511267 0.028485571 0.012999278 0.013293574 -0.043983845 -0.004462429 -0.021842621 0.013072605 -0.041459297 -0.000586220 0.015202335 0.010028887 -0.002569571 -0.028417753 -0.014806683 0.013997051 0.002549280 0.009015373 -0.007418895 0.002584996 -0.009892341 -0.005155233 0.004954002 -0.000865173 -0.027278106 -0.019796532 -0.005469579 -0.022054602 0.010003965 0.009341810 0.020862215 -0.003953095 -0.004634319 0.009083502 -0.000825322 -0.012163774 -0.015463668 -0.008937566 0.002518538 0.002890860 0.009034751 0.012795801 0.006687366 0.001602942 -0.001450162 0.001460130 0.005500507 0.009200583 0.010065003 0.009505474 0.006423370 -0.014209889 0.002508639 0.022347214 -0.017652653 0.016512101 0.013546724 -0.009331338 -0.000840217 0.002357942 0.012687839 -0.000525248 -0.003546310 0.006513412 0.006008100 0.001734862 -0.008865065 -0.001125731 0.002091320 0.035063891 -0.002673691 -0.010187036 -0.003324704 -0.021869649 -0.010817075 -0.000582971 0.020266240 0.011073612 0.015366257 0.015485317 0.004474141 -0.024698859 0.004497798 0.008822866 0.023111653 -0.006437508 -0.009144491 0.004645462 0.000120009 0.005598390 -0.000968302 -0.004460246 -0.006500153 -0.004615502 0.000185926 0.004317428 -0.000270902 0.001663871 -0.011164340 0.000907791 -0.005206222 0.002041401 0.001105996 -0.001643636 -0.006536843 -0.008061922 0.002375496 0.001439062 -0.000579764 0.001604149 0.006157982 -0.009184369 -0.010948710 0.001987317 -0.001451878 -0.003436080 -0.003246612 0.000459492 -0.008198006 -0.000332094 -0.000540941 -0.003645087 -0.007178361 -0.006068237 -0.000994735 0.003412889 0.001398064 0.004207530 0.004492658 0.005156960 0.002490079 -0.002070259 -0.004969960 -0.002797847 -0.001011606 -0.003766109 -0.005421666 -0.002023383 0.005558591 0.000702487 -0.001079462 -0.006540050 -0.001035171 0.000888723 0.004314046 -0.003335990 -0.002924334 -0.001298390 0.005447296 0.003172349 0.005210304 0.003938088 0.000685596 0.043983845 0.011211642 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1392.70220483035 -1392.70223257228 -0.000027741923 -1392.70223200660 0.000000565679 -1392.70223279103 -0.000000784436 -1392.70223280985 -0.000000018818 -1392.70223282825 -0.000000018397 -1392.70223283050 -0.000000002254 -1392.70223283060 -0.000000000093 -1392.70223283062 -0.000000000025 -1392.70223283 9 1.385950604853e+03 -8.905466320878e+03 3.303518832509e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357328 IEndB= 357328 NGot= 939524096 MDV= 939295299 LenX= 939295299 LenY= 939183302 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 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 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 V V V V V V V V V V V V V -24.293907 -24.291719 -24.285470 -18.797096 -18.749422 -13.989746 -10.139979 -10.019244 -9.954534 -9.944561 -9.938251 -9.936132 -9.928187 -9.923607 -9.921165 -9.920853 -9.920555 -9.920465 -9.920190 -9.919180 -9.911836 -9.911697 -9.910968 -9.910698 -9.910159 -9.909144 -9.906805 -9.905949 -9.895683 -1.174332 -1.101528 -1.092428 -0.998212 -0.920027 -0.837001 -0.800524 -0.797918 -0.752852 -0.737306 -0.715606 -0.706448 -0.696972 -0.683926 -0.666685 -0.652841 -0.632681 -0.626456 -0.595229 -0.570721 -0.561642 -0.556727 -0.551346 -0.540713 -0.539970 -0.513824 -0.501604 -0.500932 -0.491791 -0.471493 -0.462392 -0.453775 -0.450870 -0.449522 -0.430357 -0.425783 -0.408076 -0.407494 -0.403937 -0.400480 -0.393604 -0.393343 -0.387853 -0.378792 -0.377297 -0.375905 -0.371995 -0.367776 -0.366507 -0.357914 -0.354538 -0.351276 -0.350633 -0.347144 -0.346008 -0.340007 -0.336519 -0.333176 -0.329839 -0.329233 -0.324314 -0.312141 -0.307954 -0.305721 -0.305203 -0.296522 -0.289434 -0.288500 -0.258946 -0.248773 -0.244195 -0.232433 -0.224465 -0.219656 -0.198384 -0.178121 -0.086689 -0.067792 -0.058874 -0.049991 -0.018783 -0.000417 0.043352 0.044851 0.051516 0.057823 0.059170 0.067523 0.078223 0.081605 0.088957 0.093767 0.102680 0.106450 0.112857 0.116415 0.118788 0.120067 0.121193 0.127659 0.130372 0.134159 0.135625 0.141343 0.142639 0.147289 0.157650 0.160754 0.164119 0.169612 0.172528 0.179166 0.181227 0.185240 0.187116 0.193927 0.195849 0.204607 0.207719 0.213925 0.217035 0.221414 0.224560 0.229846 0.235331 0.242590 0.246667 0.247372 0.257707 0.260875 0.263885 0.269275 0.271072 0.279750 0.282258 0.289396 0.291385 0.297889 0.303457 0.310481 0.313592 0.317327 0.321857 0.326304 0.333722 0.337514 0.342288 0.345532 0.347876 0.351043 0.353942 0.357572 0.360505 0.366513 0.372266 0.373628 0.376303 0.379188 0.382385 0.384723 0.394953 0.395624 0.399445 0.402659 0.406811 0.411242 0.417828 0.422449 0.424241 0.429982 0.433083 0.441729 0.451084 0.457344 0.462913 0.465275 0.473573 0.476616 0.484754 0.491220 0.499444 0.505741 0.510084 0.526924 0.535542 0.552070 0.559633 0.564933 0.577806 0.582527 0.592042 0.606662 0.609507 0.615237 0.623461 0.633121 0.641173 0.649485 0.667973 0.676377 0.680609 0.686143 0.705061 0.722931 0.729587 0.739124 0.753022 0.757868 0.768337 0.776023 0.781719 0.794973 0.798850 0.817347 0.834871 0.838564 0.849706 0.857344 0.883791 0.892700 0.899820 0.902809 0.904943 0.919120 0.926868 0.936937 0.939582 0.955666 0.966342 0.974247 0.977650 0.985102 0.988492 1.003521 1.013555 1.017380 1.024155 1.035026 1.045633 1.054196 1.059143 1.074498 1.082445 1.089157 1.099668 1.106245 1.115652 1.118291 1.129495 1.139440 1.144838 1.161442 1.169366 1.179893 1.187257 1.205396 1.209088 1.227537 1.239028 1.264452 1.280391 1.304506 1.327956 1.350705 1.370841 1.411463 1.423967 1.463754 1.492905 1.522783 1.546631 1.686147 1.792965 1.853265 1.882565 2.202094 22.263139 22.273549 22.417970 22.457504 22.487649 22.515203 22.524838 22.556000 22.563487 22.571414 22.582306 22.615072 22.634871 22.643136 22.654838 22.677273 22.685844 22.698261 22.703949 22.761156 22.767703 22.780463 22.796811 31.510050 41.525877 41.572065 52.936099 52.949458 53.074752 37.166542 37.166688 37.167164 29.115433 29.117134 22.048593 15.964737 15.955811 15.958423 15.960566 15.953115 15.958304 15.955257 15.954430 15.954933 15.955366 15.953306 15.953154 15.953803 15.953098 15.955819 15.955901 15.955427 15.952726 15.954500 15.954472 15.953914 15.954348 15.956519 3.299769 3.870686 3.885195 2.476988 2.797116 1.726250 1.539489 1.491274 1.536245 1.579710 1.673257 1.613865 1.617608 1.632778 1.630153 1.656103 1.993625 1.768261 1.652086 1.556102 1.767815 1.766693 1.514727 1.418732 1.381818 1.683897 2.546451 2.667334 1.542426 1.524287 1.117052 1.240283 1.359017 1.304641 1.388763 1.389823 1.341757 1.498688 1.432891 1.366012 1.659128 1.265352 1.276235 1.591408 2.787388 3.063819 1.441974 1.411642 1.344003 1.510327 1.594801 1.518567 2.082901 2.757483 1.663317 2.136679 1.516241 1.831289 2.859533 1.710991 1.567306 1.792091 1.387507 1.379516 1.530833 1.754454 1.698021 1.157956 1.148499 2.228977 1.333644 1.247622 1.280394 2.450300 1.243447 1.742505 1.651536 1.693842 1.519757 1.452832 1.559886 1.679682 2.987877 2.135204 3.441713 2.294632 1.607566 1.854072 1.382083 1.248223 1.103164 1.143585 1.290005 1.585018 1.174931 1.870452 1.444162 1.322399 1.179766 1.204449 1.555768 1.238904 1.281719 1.206297 1.164470 1.400476 1.416941 1.346578 1.635705 1.403984 1.466518 1.379372 1.691371 1.323418 1.396314 1.473875 1.346383 1.725968 1.618447 1.512477 1.412914 1.346543 1.325825 1.660879 1.446153 1.512919 1.396085 1.397024 1.483173 1.378154 1.263183 1.368252 1.583750 1.411447 1.533981 1.374406 1.427655 1.760652 1.489855 1.630964 1.544750 1.675066 1.685959 1.965231 1.906697 1.813791 1.648622 1.818739 1.753630 1.888131 1.581567 2.126677 1.674394 1.659873 1.863721 1.787021 2.017488 1.965927 1.815510 1.600932 2.208105 1.762261 2.167755 1.905370 1.802806 1.912365 1.991534 1.973264 2.278743 2.261481 2.038103 1.971909 2.094314 2.073507 2.220500 2.098104 1.940704 1.851696 1.737267 1.932709 2.008203 1.834154 2.099157 2.405138 2.196920 2.211871 2.172717 2.197632 2.077874 1.992085 2.364769 2.001109 2.524185 2.612251 2.411589 2.651971 2.858571 2.552865 2.204551 2.381041 2.458143 2.291780 2.515928 2.430292 2.566028 2.540120 2.461035 2.594479 2.410164 2.448618 2.277960 2.823047 2.618900 2.661793 2.735408 2.753152 2.655636 2.672201 2.968259 2.931211 2.960254 2.915617 2.984529 2.946755 3.002781 2.892375 2.919244 2.959894 2.889826 2.946379 3.012526 2.998954 2.979114 2.901330 2.999535 3.016586 3.014382 2.949397 2.941808 3.051806 2.849039 2.929912 2.846247 2.701578 2.890752 2.810206 2.937356 2.989586 2.789734 2.894186 2.929073 2.817738 3.114564 2.895210 2.931177 2.926276 2.993254 2.996770 2.716665 3.007468 2.942902 2.946725 2.779198 2.990710 2.889979 2.845368 2.998279 2.928642 2.961913 3.075129 3.728023 5.002896 5.438965 6.285731 6.361642 6.455857 57.408021 57.405493 57.397592 57.408586 57.409989 57.407546 57.412189 57.405724 57.404820 57.402146 57.406205 57.382894 57.390068 57.398308 57.391843 57.390176 57.401618 57.403938 57.399241 57.398620 57.389714 57.385840 57.379273 80.072616 105.849282 105.839414 135.439007 135.437209 135.432025 1.385950604853D+03 PT20865.800S 2017-05-18T09:18:46.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13097 0.86127 1.02798 0.90169 1.22585 1.30240 1.40903 0.37462 0.42750 0.49037 1.13098 0.86127 1.02769 0.90946 1.35512 1.17244 1.40645 0.46051 0.33458 0.48477 1.13097 0.86127 1.02756 0.90579 1.38570 1.38215 1.16843 0.47674 0.48132 0.33102 1.13229 0.85933 0.94550 0.88534 1.00131 1.21456 1.24377 0.14140 0.38815 0.43153 1.13248 0.85920 0.97194 0.85065 1.29705 1.06176 1.03534 0.44977 0.25100 0.34438 1.15934 0.83091 0.83663 0.77653 1.13257 0.99699 0.93231 0.32441 0.17668 0.08107 1.17434 0.81412 0.73521 0.52082 0.83030 0.85921 0.91376 0.02821 -0.00321 0.17400 1.17422 0.81405 0.72093 0.71314 0.89365 0.87937 0.92370 0.17399 0.11636 0.24931 1.17435 0.81389 0.76071 0.33845 0.88356 0.83299 0.89280 -0.13768 0.01481 -0.18115 1.17421 0.81427 0.72582 0.68094 0.89546 0.91594 0.91811 0.18019 0.20477 0.22825 1.17424 0.81418 0.73207 0.61399 0.91451 0.83741 0.92000 0.12306 0.06046 0.18990 1.17432 0.81384 0.75404 0.55292 0.88619 0.83876 0.91651 0.10609 0.19290 0.24331 1.17432 0.81411 0.74556 0.60137 0.76901 0.88434 0.96806 0.02899 0.12659 0.18914 1.17435 0.81398 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59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13102 0.86123 1.03009 0.91397 1.11479 1.39113 1.40451 0.33126 0.49455 0.49011 1.13103 0.86124 1.02956 0.91713 1.40861 1.12623 1.37399 0.50398 0.34261 0.47185 1.13104 0.86124 1.03052 0.91448 1.39541 1.30201 1.20737 0.49944 0.44740 0.38436 1.13239 0.85927 0.94897 0.90579 1.00409 1.20129 1.21261 0.18974 0.40770 0.41696 1.13253 0.85916 0.97444 0.85981 1.27420 1.05964 1.04222 0.44932 0.30484 0.30502 1.15930 0.83107 0.82801 0.75415 1.13492 0.99140 0.93342 0.35563 0.17981 0.13099 1.17442 0.81415 0.73436 0.54082 0.86407 0.82946 0.87343 0.08714 0.00167 0.12088 1.17426 0.81408 0.72090 0.71253 0.88052 0.87609 0.91958 0.14016 0.13325 0.25230 1.17442 0.81393 0.75889 0.38023 0.88243 0.82359 0.86921 -0.13805 0.00985 -0.14264 1.17427 0.81430 0.72560 0.69023 0.87397 0.91492 0.91409 0.14247 0.23357 0.22582 1.17431 0.81424 0.73191 0.62458 0.88610 0.84439 0.90933 0.13361 0.08523 0.16815 1.17438 0.81387 0.75377 0.58716 0.88255 0.83311 0.89627 0.10341 0.19277 0.23236 1.17443 0.81410 0.74853 0.61385 0.76568 0.85861 0.95591 0.03772 0.11901 0.16026 1.17441 0.81402 0.75343 0.56935 0.90177 0.82345 0.87994 0.16392 0.15987 0.19119 1.17428 0.81402 0.75488 0.39245 0.89234 0.87627 0.86449 -0.05794 0.06661 -0.06331 1.17440 0.81413 0.75452 0.51966 0.88911 0.83467 0.88609 0.00804 0.19649 0.14496 1.17438 0.81402 0.75295 0.57378 0.92621 0.82150 0.86498 0.15558 0.18194 0.08332 1.17490 0.81365 0.81323 0.38354 0.76830 0.68821 0.82241 0.10000 0.08844 0.10169 1.17433 0.81387 0.75168 0.47566 0.89012 0.86104 0.86455 -0.06794 0.00654 -0.00347 1.17434 0.81379 0.75418 0.44408 0.90097 0.86280 0.84638 -0.25141 0.04178 0.02129 1.17437 0.81382 0.75777 0.44876 0.90041 0.85892 0.84153 -0.23631 0.04120 0.01211 1.17460 0.81379 0.80322 0.24459 0.83083 0.83570 0.78464 0.08665 0.11020 0.13003 1.17437 0.81381 0.75114 0.61343 0.93190 0.84336 0.83503 0.17400 0.16756 0.21604 1.17439 0.81399 0.75237 0.57215 0.89161 0.87056 0.84683 0.06522 0.18750 0.19851 1.17437 0.81398 0.75151 0.55970 0.92695 0.85070 0.83826 0.20176 0.13613 0.15810 1.17439 0.81398 0.75438 0.54751 0.92546 0.84836 0.83668 0.17743 0.14384 0.18418 1.17438 0.81400 0.75305 0.55352 0.91413 0.85228 0.84593 0.16387 0.14568 0.19263 1.17441 0.81414 0.75373 0.53267 0.89566 0.86433 0.84642 -0.01172 0.18958 0.19530 1.17442 0.81414 0.75534 0.53560 0.90705 0.85982 0.83458 0.09020 0.15160 0.11498 0.51746 0.26125 0.51185 0.27366 0.51278 0.28322 0.50560 0.25404 0.51144 0.25854 0.50965 0.28139 0.50986 0.27260 0.51193 0.26490 0.51204 0.30008 0.51197 0.22970 0.51221 0.26911 0.50999 0.26232 0.51591 0.24775 0.51549 0.25043 0.51118 0.22061 0.51091 0.20944 0.51058 0.21995 0.51523 0.24582 0.51552 0.24048 0.51548 0.24428 0.51618 0.25497 0.51591 0.25560 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 F F F 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 C H H H H H H H H H H H H H H H H H H H H H H -0.162667 -0.166232 -0.173274 -0.278816 -0.261185 -0.298686 -0.040387 -0.623680 0.568146 -0.709240 -0.371853 -0.469640 -0.248093 -0.431347 0.285894 -0.222070 -0.348650 0.245628 0.233628 0.391806 0.387435 0.185740 -0.520651 -0.373127 -0.411461 -0.406207 -0.409474 -0.254494 -0.237739 0.221298 0.214491 0.204000 0.240369 0.230020 0.208959 0.217538 0.223169 0.187876 0.258331 0.218681 0.227683 0.236339 0.234080 0.268206 0.279647 0.269464 0.238951 0.244008 0.240243 0.228848 0.228493 0.00000 -1.64203068e+00 3.30756129e-01 1.81807424e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1736 0.8407 4.6211 6.2833 -136.1881 -168.8393 -173.2814 12.9013 -1.1490 7.4933 23.2482 -9.4030 -13.8452 12.9013 -1.1490 7.4933 45.9474 55.8535 44.6063 -9.6711 3.9987 -8.4381 -4.4827 23.7669 61.6202 5.0807 -8032.0892 -4170.1200 -2069.2404 -238.4365 -165.6367 -192.4509 -170.3816 -113.8632 -71.4103 -2051.0482 -1754.3780 -1042.7579 96.1873 -1.5692 -93.6641 0 -1392.7022328 4.61E-9 2.272E-5 17.2844594,-6.9909278,-10.2935317,9.5918292,-0.8542628,5.5710638 C01 [X(C23H22F3N1O2)] -1.6420307 0.3307561 1.8180742 @ 0.000018012 -0.000000003 0.000001943 0.000006968 -0.000043511 -0.000016887 -0.000001837 0.000020245 -0.000036849 0.000070887 0.000016496 -0.000032999 0.000008411 -0.000022975 -0.000013328 -0.000078730 -0.000011162 0.000040209 0.000050940 -0.000028321 -0.000010390 0.000000513 0.000062134 -0.000013412 -0.000001793 -0.000038762 -0.000028214 -0.000012032 -0.000001438 0.000017641 0.000069392 0.000033095 -0.000040624 -0.000054772 -0.000004087 0.000017167 -0.000095853 -0.000004705 0.000012055 0.000037031 0.000014996 0.000013466 0.000067726 0.000024032 0.000000262 -0.000022437 -0.000006245 0.000001094 0.000003128 -0.000016865 -0.000024260 -0.000054182 0.000019079 0.000065342 -0.000013256 0.000007236 -0.000007022 0.000000396 -0.000005291 -0.000004203 -0.000009430 -0.000005606 0.000003059 -0.000044544 0.000022155 0.000062949 0.000008380 -0.000007080 0.000012349 0.000034696 0.000004597 -0.000017432 -0.000014913 -0.000009851 0.000006068 0.000015291 0.000007376 -0.000002008 -0.000005244 0.000005423 0.000009484 -0.000016566 0.000001180 0.000002363 0.000014620 -0.000007950 -0.000011017 -0.000005470 0.000002221 0.000001303 0.000002894 -0.000009624 0.000004186 -0.000000968 -0.000002895 -0.000012359 0.000021415 0.000002072 0.000011670 -0.000000516 0.000004703 -0.000004777 0.000005629 0.000002161 0.000000345 0.000005768 0.000000774 -0.000006086 -0.000006674 0.000002524 0.000001721 0.000000461 -0.000017965 -0.000001028 0.000007157 0.000004675 -0.000001405 -0.000011211 -0.000004244 0.000016914 0.000018218 -0.000002425 0.000007457 -0.000002832 0.000005558 -0.000007137 0.000000291 -0.000000984 -0.000004046 -0.000000194 -0.000000170 -0.000005652 -0.000001015 0.000000051 -0.000005251 -0.000013661 -0.000003952 0.000007042 0.000000554 0.000003827 0.000001404 -0.000000977 -0.000003961 -0.000002548 -0.000001748 -0.000005309 -0.000003642 0.000006614 -0.000000391 -0.000004859 -0.000004536 -0.000000835 -0.000000060 379.2468095999997 AuxInfo=1/0/N:10,29,28,16,14,27,26,17,25,24,11,13,8,12,23,7,9,21,20,19,15,22,18,1,2,3,6,5,4/E:(24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,28.1/rA:51FFFOO1NCCC3CCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s7;s6;s9;s4s11;s9;s12;s14;s15s16;s1s2s3s15;;;s20;s4s5s19;s19s20;s19;s21s24;s20;s21;s26;s27s28;s7;s8;s8;s6;s10;s10;s10;s11;s11;s12;s13;s13;s14;s16;s17;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000052724 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C23H22F3NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 379.2468095999997 0 1 AuxInfo=1/0/N:10,29,28,16,14,27,26,17,25,24,11,13,8,12,23,7,9,21,20,19,15,22,18,1,2,3,6,5,4/E:(24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,28.1/rA:51FFFOO1NCCC3CCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s7;s6;s9;s4s11;s9;s12;s14;s15s16;s1s2s3s15;;;s20;s4s5s19;s19s20;s19;s21s24;s20;s21;s26;s27s28;s7;s8;s8;s6;s10;s10;s10;s11;s11;s12;s13;s13;s14;s16;s17;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21682.inp" -scrdir="/scratch/" chk=000052724-Freq.chk nprocshared=8 mem=31GB #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 000052724 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 19 19 19 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 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 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 1 1 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 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 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| 0.000256 0.000054 0.075979 0.024218 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.610590e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2823.2945975201 334 784 334 105 105 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 51 51 51 1.00e+00 60 F C23H22F3NO2 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 0 379.2468095999997 AuxInfo=1/0/N:10,29,28,16,14,27,26,17,25,24,11,13,8,12,23,7,9,21,20,19,15,22,18,1,2,3,6,5,4/E:(24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,28.1/rA:51FFFOO1NCCC3CCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s7;s6;s9;s4s11;s9;s12;s14;s15s16;s1s2s3s15;;;s20;s4s5s19;s19s20;s19;s21s24;s20;s21;s26;s27s28;s7;s8;s8;s6;s10;s10;s10;s11;s11;s12;s13;s13;s14;s16;s17;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2166894 0.1245993 0.1057111 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= 23871 NPrTT= 122940 LenC2= 20284 LenP2D= 61599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 4.62D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 318 318 318 318 318 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1392.21564094541 -1392.37577733850 -0.160136393090 -1392.51784773436 -0.142070395865 -1391.28002882731 1.237818907055 -1392.57686803701 -1.296839209701 -1392.69697540305 -0.120107366045 -1392.70085571415 -0.003880311096 -1392.70234411154 -0.001488397397 -1392.70242823127 -0.000084119725 -1392.70244379790 -0.000015566629 -1392.70211843584 0.000325362060 -1392.70211889317 -0.000000457329 -1392.70211796572 0.000000927453 -1392.70212007622 -0.000002110507 -1392.70212020316 -0.000000126934 -1392.70212020573 -0.000000002578 -1392.70212020637 -0.000000000638 -1392.70212020636 0.000000000015 -1392.70212020647 -0.000000000113 -1392.70212021 19 1.385951203139e+03 -8.905466981685e+03 3.303519060820e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1584105553. IVT= 358548 IEndB= 358548 NGot= 4160749568 MDV= 2595441536 LenX= 2595441536 LenY= 2595329539 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= 55945 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 4160748720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1583762124. 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= 55945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.40D-14 1.00D-09 XBig12= 6.58D+02 1.23D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.40D-14 1.00D-09 XBig12= 1.75D+02 2.11D+00. 153 vectors produced by pass 2 Test12= 2.40D-14 1.00D-09 XBig12= 8.56D-01 6.10D-02. 153 vectors produced by pass 3 Test12= 2.40D-14 1.00D-09 XBig12= 4.40D-04 2.11D-03. 106 vectors produced by pass 4 Test12= 2.40D-14 1.00D-09 XBig12= 7.47D-08 1.95D-05. 11 vectors produced by pass 5 Test12= 2.40D-14 1.00D-09 XBig12= 1.01D-11 2.19D-07. 3 vectors produced by pass 6 Test12= 2.40D-14 1.00D-09 XBig12= 2.92D-15 4.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 732 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 338.232 -48.244 251.702 10.722 63.940 203.676 598.842 -113.931 501.118 18.292 203.773 428.031 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6492.200S 2017-05-18T09:32:33.000+02:00 -24.29390 -24.29171 -24.28548 -18.79709 -18.74941 -13.98967 -10.13999 -10.01924 -9.95452 -9.94455 -9.93827 -9.93612 -9.92819 -9.92363 -9.92117 -9.92086 -9.92055 -9.92047 -9.92019 -9.91918 -9.91183 -9.91170 -9.91096 -9.91070 -9.91016 -9.90914 -9.90681 -9.90595 -9.89568 -1.17434 -1.10153 -1.09243 -0.99821 -0.92002 -0.83697 -0.80054 -0.79792 -0.75285 -0.73731 -0.71561 -0.70645 -0.69697 -0.68393 -0.66668 -0.65284 -0.63268 -0.62646 -0.59523 -0.57072 -0.56165 -0.55673 -0.55134 -0.54071 -0.53997 -0.51382 -0.50161 -0.50094 -0.49180 -0.47149 -0.46239 -0.45377 -0.45087 -0.44952 -0.43035 -0.42578 -0.40807 -0.40749 -0.40393 -0.40048 -0.39360 -0.39334 -0.38785 -0.37879 -0.37730 -0.37591 -0.37200 -0.36777 -0.36651 -0.35791 -0.35454 -0.35127 -0.35063 -0.34715 -0.34601 -0.34001 -0.33651 -0.33317 -0.32984 -0.32923 -0.32431 -0.31214 -0.30795 -0.30572 -0.30520 -0.29652 -0.28943 -0.28850 -0.25895 -0.24877 -0.24420 -0.23244 -0.22447 -0.21965 -0.19839 -0.17806 -0.08669 -0.06779 -0.05888 -0.05000 -0.01879 -0.00043 0.04334 0.04485 0.05152 0.05783 0.05919 0.06752 0.07824 0.08163 0.08900 0.09377 0.10269 0.10646 0.11286 0.11642 0.11880 0.12008 0.12119 0.12766 0.13037 0.13416 0.13562 0.14135 0.14263 0.14729 0.15764 0.16075 0.16413 0.16962 0.17253 0.17917 0.18122 0.18525 0.18711 0.19394 0.19584 0.20461 0.20776 0.21396 0.21705 0.22135 0.22456 0.22987 0.23538 0.24260 0.24666 0.24740 0.25776 0.26091 0.26388 0.26925 0.27108 0.27976 0.28227 0.28940 0.29142 0.29795 0.30349 0.31048 0.31364 0.31741 0.32186 0.32630 0.33372 0.33753 0.34228 0.34552 0.34790 0.35107 0.35395 0.35757 0.36050 0.36653 0.37226 0.37367 0.37633 0.37920 0.38241 0.38474 0.39495 0.39561 0.39942 0.40265 0.40683 0.41124 0.41780 0.42248 0.42425 0.43001 0.43308 0.44173 0.45111 0.45732 0.46293 0.46524 0.47357 0.47664 0.48476 0.49124 0.49942 0.50574 0.51010 0.52691 0.53555 0.55206 0.55965 0.56492 0.57785 0.58255 0.59203 0.60671 0.60952 0.61525 0.62347 0.63315 0.64117 0.64950 0.66799 0.67640 0.68066 0.68614 0.70508 0.72295 0.72959 0.73913 0.75308 0.75789 0.76839 0.77609 0.78176 0.79496 0.79883 0.81735 0.83486 0.83857 0.84972 0.85737 0.88377 0.89270 0.89983 0.90281 0.90495 0.91912 0.92685 0.93695 0.93958 0.95566 0.96635 0.97426 0.97764 0.98511 0.98850 1.00350 1.01357 1.01738 1.02414 1.03503 1.04565 1.05418 1.05917 1.07449 1.08245 1.08916 1.09967 1.10624 1.11566 1.11830 1.12949 1.13946 1.14485 1.16143 1.16934 1.17989 1.18721 1.20538 1.20905 1.22754 1.23900 1.26445 1.28036 1.30454 1.32796 1.35068 1.37085 1.41147 1.42397 1.46377 1.49292 1.52279 1.54672 1.68618 1.79297 1.85327 1.88259 2.20210 22.26314 22.27355 22.41796 22.45751 22.48766 22.51521 22.52484 22.55599 22.56349 22.57142 22.58231 22.61508 22.63487 22.64314 22.65484 22.67727 22.68584 22.69826 22.70394 22.76116 22.76770 22.78046 22.79681 31.51013 41.52589 41.57207 52.93610 52.94946 53.07475 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 F F F 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 C H H H H H H H H H H H H H H H H H H H H H H -0.162648 -0.166237 -0.173245 -0.278921 -0.261225 -0.299151 -0.039950 -0.623855 0.568127 -0.709248 -0.371562 -0.469312 -0.248093 -0.431183 0.285706 -0.222180 -0.348597 0.245578 0.233547 0.391720 0.387444 0.185856 -0.520408 -0.373099 -0.411456 -0.406123 -0.409466 -0.254508 -0.237773 0.221228 0.214512 0.203994 0.240337 0.230007 0.208958 0.217525 0.223075 0.187903 0.258133 0.218686 0.227674 0.236323 0.234141 0.268230 0.279574 0.269449 0.238919 0.243977 0.240238 0.228858 0.228521 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 26 27 28 29 F F F 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 C -0.162648 -0.166237 -0.173245 -0.278921 -0.261225 -0.058814 0.181278 -0.205349 0.568127 -0.052758 0.039416 -0.211179 0.198266 -0.194860 0.285706 0.011962 -0.080367 0.245578 0.233547 0.391720 0.387444 0.185856 -0.240834 -0.103650 -0.172537 -0.162146 -0.169227 -0.025649 -0.009252 0.00000 -1.51097922e+00 -7.89623274e-01 -1.79007089e+00 3.38231946e+02 -4.82443076e+01 2.51701863e+02 1.07215673e+01 6.39400269e+01 2.03676180e+02 -15.0146 -4.7086 -4.5255 -0.0009 -0.0002 0.0005 5.7851 13.2479 20.8018 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.5623 12.7927 19.9493 25.7707 29.7605 34.3029 54.6638 64.6937 80.9492 83.4082 107.5185 129.4958 151.5826 161.8511 185.2586 190.4751 210.7881 218.8453 229.3967 250.6686 264.5016 272.2928 301.6044 304.6242 329.0341 331.4849 349.9895 382.1775 394.1200 408.5158 427.2269 439.6269 463.4166 477.1147 486.3403 493.2988 511.0303 513.4725 518.2819 567.0399 591.9050 602.1030 609.3571 624.3728 631.9474 638.0332 696.3655 708.2086 716.3621 758.8658 765.1493 768.5908 789.1549 805.7514 815.5056 840.4430 844.5609 845.9683 879.4974 886.3707 889.1496 897.8955 910.1774 932.1717 936.8110 944.2308 951.1648 970.6397 975.0847 989.5175 989.9731 990.9089 992.3596 999.7467 1009.0532 1022.3778 1038.2210 1051.7208 1061.9699 1065.5467 1097.7506 1116.2365 1122.1609 1125.4681 1155.5779 1156.3976 1172.7045 1185.0310 1185.8493 1198.4730 1200.2750 1239.0282 1239.6669 1266.1481 1269.9273 1275.3826 1277.7520 1295.2933 1313.5332 1322.3589 1330.0054 1349.7707 1362.7491 1375.4966 1380.6662 1390.8954 1412.0001 1426.5798 1435.1182 1438.1566 1445.8196 1459.6431 1463.0647 1465.6865 1469.2072 1472.5669 1479.5433 1480.7038 1514.5659 1576.9028 1600.1127 1600.6312 1618.3495 1618.7015 1639.2160 2876.4483 2966.5194 2976.7708 2989.5471 3000.4075 3032.3888 3042.3948 3063.8030 3066.8396 3071.8354 3119.6586 3120.2884 3125.6467 3130.7806 3142.0339 3147.9125 3156.9551 3161.1041 3165.9492 3167.9642 3172.1705 3433.6059 6.2608 5.6855 10.3560 6.9833 5.3442 8.2903 6.3263 4.6215 5.0632 4.4993 4.5895 6.5474 4.1851 5.3457 3.6747 2.6001 2.0009 1.9312 2.2014 3.6131 4.8030 4.0439 5.1546 6.1172 6.3349 3.4460 5.1968 5.0436 3.0980 2.6501 4.0239 2.9476 3.1218 2.5307 3.9500 3.8603 6.2210 3.8260 9.5186 4.2036 6.4935 1.7415 11.1001 3.8382 6.8448 5.9294 3.7122 2.6887 2.6201 4.8178 4.4016 1.7208 2.6706 1.6545 2.6040 1.9741 1.4681 2.2183 4.0720 1.6638 2.4589 1.7157 1.6500 1.4302 1.5658 4.4697 1.9518 1.4610 6.6986 3.1077 1.8794 2.3152 1.3461 1.3772 5.9340 2.3091 2.7899 2.2729 3.3120 3.5908 1.9506 1.9375 1.7495 1.7328 1.4103 1.8119 1.0775 1.2695 1.1680 1.7493 1.7497 1.3424 1.8586 1.3638 1.9173 1.6694 1.6224 2.4382 1.3143 1.5804 1.2799 1.8374 1.4093 1.3094 1.3254 7.2321 5.9639 2.8831 4.2615 3.0079 1.1891 1.0738 2.2836 1.0881 1.1242 1.0732 2.0614 1.2431 3.7978 7.6743 6.1815 6.3773 8.2037 6.9027 6.8629 1.0705 1.0359 1.0676 1.0777 1.0585 1.0887 1.1001 1.0995 1.1049 1.0994 1.0856 1.0886 1.0889 1.0889 1.0951 1.0918 1.0921 1.1003 1.0960 1.0929 1.0970 1.0741 0.0004 0.0005 0.0024 0.0027 0.0028 0.0057 0.0111 0.0114 0.0195 0.0184 0.0313 0.0647 0.0567 0.0825 0.0743 0.0556 0.0524 0.0545 0.0683 0.1338 0.1980 0.1767 0.2763 0.3344 0.4041 0.2231 0.3751 0.4340 0.2835 0.2606 0.4327 0.3357 0.3950 0.3394 0.5505 0.5535 0.9572 0.5943 1.5064 0.7963 1.3404 0.3720 2.4284 0.8816 1.6106 1.4222 1.0606 0.7945 0.7922 1.6347 1.5183 0.5989 0.9799 0.6329 1.0203 0.8215 0.6170 0.9354 1.8558 0.7702 1.1454 0.8150 0.8053 0.7322 0.8096 2.3480 1.0404 0.8110 3.7525 1.7928 1.0852 1.3394 0.7810 0.8110 3.5598 1.4221 1.7718 1.4812 2.2007 2.4021 1.3849 1.4223 1.2980 1.2932 1.1096 1.4275 0.8731 1.0504 0.9677 1.4804 1.4851 1.2142 1.6828 1.2882 1.8218 1.5999 1.5606 2.4103 1.3360 1.6282 1.3339 1.9723 1.5420 1.4596 1.4886 8.2434 7.0057 3.4570 5.1711 3.6654 1.4645 1.3480 2.8800 1.3772 1.4297 1.3712 2.6587 1.6058 5.1329 11.2434 9.3249 9.6266 12.6591 10.6563 10.8649 5.2186 5.3711 5.5739 5.6749 5.6144 5.8985 5.9997 6.0812 6.1231 6.1122 6.2249 6.2444 6.2677 6.2886 6.3696 6.3743 6.4130 6.4779 6.4723 6.4622 6.5037 7.4608 0.1142 0.2673 0.0085 0.2582 0.2410 0.6086 1.2009 0.0766 0.2764 0.0778 0.7026 0.3622 0.5140 1.0763 0.6117 2.9326 1.0013 5.9639 0.1475 2.7416 2.4763 4.8765 0.8882 0.3506 2.4112 1.9352 9.4956 1.2767 0.0382 3.6564 2.9360 3.1916 6.6108 22.1120 6.4345 2.6894 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