Gaussian 09 GINC-KIMIK2068 CBGUSER 000283550 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 286.2194999999998 0 1 AuxInfo=1/0/N:14,23,13,22,11,9,7,5,4,6,8,10,18,19,16,17,12,20,15,21,3,2,1/E:(13,14)(15,16)/CRV:13.3,14.3,15.3,16.3,18.3,19.3,20.3,22.1/rA:56OO1NCCCCCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s3s10;s11;s13;s3;s15;s15;s16;s17;s18s19;s1s2s20;s1;s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s14;s14;s14;s16;s17;s18;s19;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3169.inp" -scrdir="/scratch/" chk=000283550.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000283550 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 22 22 22 23 23 23 21 22 21 12 15 44 5 6 24 25 7 26 27 8 28 29 9 30 31 10 32 33 11 34 35 12 36 37 13 38 39 40 41 14 42 43 45 46 47 16 17 18 48 19 49 20 50 20 51 21 23 52 53 54 55 56 1.3827 1.4684 1.2148 1.484 1.3849 1.0128 1.5347 1.5347 1.1073 1.1073 1.5347 1.1072 1.1072 1.5347 1.1074 1.1074 1.5347 1.1071 1.1072 1.5344 1.1079 1.1079 1.5345 1.1071 1.1071 1.5352 1.1085 1.1085 1.5353 1.1069 1.1069 1.1155 1.1155 1.5271 1.1076 1.1076 1.0957 1.0959 1.0959 1.4202 1.4252 1.3866 1.0844 1.3845 1.0851 1.4087 1.0953 1.409 1.0948 1.4654 1.5142 1.1036 1.1036 1.096 1.0985 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 12 12 15 5 5 5 6 6 24 4 4 4 7 7 26 4 4 4 8 8 28 5 5 5 9 9 30 6 6 6 10 10 32 7 7 7 11 11 34 8 8 8 12 12 36 9 9 9 13 13 38 3 3 3 10 10 40 11 11 11 14 14 42 13 13 13 45 45 46 3 3 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 1 2 1 1 1 23 23 52 22 22 22 54 54 55 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 22 15 44 44 6 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 13 38 39 38 39 39 10 40 41 40 41 41 14 42 43 42 43 43 45 46 47 46 47 47 16 17 17 18 48 48 19 49 49 20 50 50 20 51 51 19 21 21 2 20 20 23 52 53 52 53 53 54 55 56 55 56 56 116.3361 123.071 117.3032 119.6258 111.3873 109.8163 109.8146 109.9441 109.9448 105.7817 111.403 109.9178 109.9195 109.8281 109.8277 105.7922 111.3252 109.8021 109.8025 109.9755 109.9771 105.8111 111.431 109.9084 109.9081 109.8331 109.8328 105.7724 111.2566 109.7574 109.7559 110.025 110.0263 105.8788 111.4231 109.8836 109.8838 109.8529 109.8528 105.7907 110.618 109.7413 109.7401 110.291 110.2911 106.0585 111.4901 109.9758 109.9756 109.7681 109.7679 105.701 110.3107 109.429 109.4224 110.3088 110.3093 106.9956 111.7087 109.8652 109.8653 109.6995 109.699 105.8338 111.1871 111.6235 111.6227 107.406 107.4067 107.3638 122.1489 118.1961 119.6549 119.5663 120.7769 119.6567 119.7195 120.2627 120.0178 120.855 120.2505 118.8945 120.6726 120.3651 118.9623 119.5316 118.5653 121.903 120.1854 111.1485 128.6661 103.9207 107.6976 107.6946 113.6337 113.6336 109.7684 111.2102 111.3065 111.3065 108.0686 108.0687 106.6874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 22 22 21 21 21 15 15 15 44 44 44 12 12 44 44 6 6 6 24 24 24 25 25 25 5 5 5 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 11 11 11 42 42 42 43 43 43 3 3 17 17 3 3 16 16 15 15 48 48 15 15 49 49 16 16 50 50 17 17 51 51 18 18 19 19 1 1 1 52 52 52 53 53 53 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 21 21 22 22 22 12 12 12 12 12 12 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 2 20 23 52 53 10 40 41 10 40 41 16 17 16 17 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 12 36 37 12 36 37 12 36 37 13 38 39 13 38 39 13 38 39 3 40 41 3 40 41 3 40 41 14 42 43 14 42 43 14 42 43 45 46 47 45 46 47 45 46 47 18 48 18 48 19 49 19 49 20 50 20 50 20 51 20 51 19 21 19 21 18 21 18 21 1 2 1 2 54 55 56 54 55 56 54 55 56 0.0 -179.9997 179.9762 59.1373 -59.1865 -179.9649 -58.4319 58.5057 -0.0202 121.5128 -121.5495 -0.0351 179.973 -179.9786 0.0295 179.9694 -58.0571 57.9952 57.9294 179.9029 -64.0448 -57.9908 63.9827 -179.965 179.9912 -57.9802 57.9605 -58.0427 63.9858 179.9265 58.0268 -179.9446 -64.004 179.9901 57.9979 -58.0183 57.9647 -64.0275 179.9563 -57.9826 -179.9748 64.009 -179.9757 -57.9611 58.0089 58.0963 -179.8891 -63.9191 -58.0461 63.9685 179.9385 -179.9974 58.0076 -58.0024 -57.9616 -179.9566 64.0334 57.9675 -64.0275 179.9625 -179.9809 -58.0649 58.1039 58.1599 -179.9242 -63.7553 -58.1224 63.7935 179.9624 -179.9967 58.0072 -58.0009 -57.984 -179.9801 64.0119 57.9904 -64.0058 179.9862 -179.986 59.0045 -58.9844 58.4216 -62.5879 179.4232 -58.395 -179.4045 62.6066 -179.9877 58.0324 -58.0083 -57.8716 -179.8515 64.1077 57.8966 -64.0832 179.876 -179.9659 -60.0475 60.1154 -57.8907 62.0277 -177.8095 57.9592 177.8775 -61.9596 -179.9899 0.0083 0.0019 -179.9999 179.9897 -0.0089 -0.0025 179.999 -0.0006 179.9997 -179.9989 0.0015 0.0018 -179.9986 -179.9997 0.0 -0.0001 -179.9995 179.9996 0.0002 -0.0005 179.9989 179.9998 -0.0008 -179.984 0.0163 0.0166 -179.9831 179.9981 59.437 -59.4406 -63.2374 176.2015 57.3239 63.2373 -57.3239 -176.2014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 311 336 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 103867 LenC2= 12972 LenP2D= 39653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.46D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 311 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00300 0.00300 0.00307 0.00307 0.00307 0.00307 0.00308 0.00310 0.00311 0.00408 0.00578 0.00580 0.00786 0.01108 0.01224 0.01732 0.01807 0.01882 0.01889 0.01921 0.01991 0.02009 0.02075 0.02098 0.02151 0.02163 0.03407 0.03408 0.03410 0.03412 0.03417 0.03425 0.03451 0.03480 0.03509 0.04230 0.04742 0.04767 0.04770 0.04770 0.04771 0.04774 0.04781 0.04797 0.04811 0.05374 0.05404 0.05479 0.05559 0.05576 0.05692 0.05808 0.06128 0.08219 0.08363 0.08398 0.08407 0.08420 0.08430 0.08433 0.08434 0.08438 0.08888 0.11073 0.12165 0.12234 0.12251 0.12265 0.12274 0.12281 0.12283 0.12284 0.12286 0.12634 0.13514 0.15359 0.15679 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16021 0.16047 0.21335 0.21397 0.21903 0.21908 0.21909 0.21909 0.21909 0.21909 0.21915 0.21918 0.21974 0.22000 0.22610 0.23035 0.23559 0.23988 0.24368 0.25000 0.25480 0.25938 0.28632 0.28943 0.28994 0.28995 0.28996 0.28998 0.29010 0.29040 0.29642 0.29999 0.31382 0.31973 0.32020 0.32540 0.32765 0.32774 0.32826 0.32833 0.32854 0.32865 0.32882 0.32885 0.32890 0.32894 0.32903 0.32903 0.32904 0.32906 0.32910 0.32922 0.32926 0.33077 0.33285 0.33294 0.33850 0.33907 0.34044 0.34136 0.34147 0.34199 0.34219 0.34284 0.35180 0.35340 0.35465 0.37614 0.39524 0.40605 0.43358 0.43911 0.45427 0.45760 0.47963 0.48741 0.49371 0.81512 RFO step: Lambda=-1.20731216D-07. 1 2 0.00144095 0.00000061 0.00000015 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 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 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 2.66180 2.81447 2.38261 2.77331 2.62170 1.92786 2.92033 2.91997 2.09786 2.09788 2.92018 2.09807 2.09809 2.92009 2.09780 2.09777 2.92064 2.09804 2.09803 2.91862 2.09693 2.09690 2.92031 2.09823 2.09821 2.91210 2.09700 2.09688 2.92154 2.09819 2.09818 2.10009 2.10002 2.91795 2.09630 2.09629 2.08927 2.09095 2.09096 2.70394 2.70650 2.65111 2.06723 2.64566 2.07409 2.68438 2.07015 2.69093 2.06675 2.79224 2.88403 2.08899 2.08903 2.08918 2.08554 2.08559 2.01504 2.17452 2.04879 2.05987 1.97682 1.90666 1.90664 1.90774 1.90776 1.85421 1.97788 1.90718 1.90723 1.90677 1.90678 1.85391 1.97573 1.90661 1.90662 1.90795 1.90786 1.85520 1.97806 1.90739 1.90738 1.90663 1.90661 1.85364 1.97143 1.90638 1.90645 1.90963 1.90954 1.85690 1.97852 1.90696 1.90696 1.90681 1.90680 1.85363 1.96395 1.90772 1.90796 1.90733 1.90735 1.86702 1.97821 1.90846 1.90842 1.90560 1.90551 1.85349 1.93349 1.92250 1.92233 1.90952 1.90949 1.86521 1.97179 1.90466 1.90475 1.91241 1.91240 1.85410 1.94748 1.93649 1.93654 1.88153 1.88152 1.87749 2.12354 2.09269 2.06695 2.09785 2.09767 2.08766 2.10886 2.08159 2.09274 2.11646 2.10377 2.06296 2.10574 2.10074 2.07671 2.07052 2.07074 2.14192 2.12792 1.95950 2.19577 1.86371 1.89524 1.89504 1.96297 1.96286 1.88211 1.91711 1.93526 1.93559 1.89133 1.89121 1.89216 -0.00091 3.14082 -3.13888 1.02360 -1.01842 3.13936 -1.02871 1.02439 -0.00362 2.11150 -2.11858 -0.00106 3.14054 -3.14126 0.00033 3.14119 -1.01130 1.01043 1.01033 3.14103 -1.12043 -1.01113 1.11957 3.14129 3.14054 -1.01231 1.01030 -1.01239 1.11795 3.14056 1.01030 3.14064 -1.11994 3.14129 1.01048 -1.01112 1.01036 -1.12045 3.14113 -1.01089 3.14149 1.11988 3.14020 -1.01357 1.01085 1.01061 3.14002 -1.11874 -1.01344 1.11598 3.14040 -3.14157 1.01057 -1.01055 -1.01034 -3.14138 1.12069 1.01040 -1.12063 3.14143 3.13934 -1.02144 1.01673 1.01175 3.13416 -1.11085 -1.01623 1.10617 -3.13884 -3.14112 1.01170 -1.01090 -1.01000 -3.14036 1.12022 1.01095 -1.11941 3.14117 3.13788 1.01512 -1.02277 1.01526 -1.10750 3.13779 -1.02234 3.13808 1.10019 -3.14137 1.00983 -1.00934 -1.00942 -3.14140 1.12261 1.00997 -1.12201 -3.14119 -3.14085 -1.04234 1.04380 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0.00007 -0.00005 -0.00003 0.00008 -0.00008 0.00008 0.00001 0.00008 -0.00004 -0.00004 0.00008 -0.00001 -0.00007 -0.00009 -0.00012 0.00021 0.00005 0.00002 -0.00007 -0.00003 0.00000 0.00004 -0.00007 -0.00004 0.00011 0.00042 -0.00008 -0.00008 -0.00004 -0.00004 -0.00018 0.00021 -0.00018 0.00017 0.00027 0.00012 0.00004 0.00006 -0.00002 -0.00023 -0.00021 -0.00029 0.00004 -0.00014 0.00031 0.00013 -0.00028 -0.00025 -0.00022 -0.00023 -0.00020 -0.00016 -0.00024 -0.00021 -0.00018 0.00027 0.00020 0.00023 0.00021 0.00015 0.00017 0.00024 0.00018 0.00020 0.00020 0.00019 0.00015 0.00016 0.00015 0.00012 0.00014 0.00013 0.00009 -0.00028 -0.00022 -0.00025 -0.00022 -0.00016 -0.00019 -0.00023 -0.00017 -0.00020 -0.00022 -0.00017 -0.00020 -0.00020 -0.00015 -0.00018 -0.00017 -0.00012 -0.00015 0.00024 0.00024 0.00014 0.00019 0.00019 0.00010 0.00020 0.00020 0.00010 0.00008 0.00008 0.00007 0.00004 0.00003 0.00002 0.00007 0.00006 0.00006 -0.00024 -0.00014 -0.00031 -0.00019 -0.00010 -0.00027 -0.00018 -0.00009 -0.00026 -0.00011 -0.00011 -0.00009 -0.00010 -0.00010 -0.00008 -0.00009 -0.00009 -0.00007 0.00000 -0.00004 0.00005 0.00001 -0.00004 0.00005 -0.00003 -0.00007 0.00002 -0.00015 -0.00008 0.00003 0.00010 0.00016 0.00012 -0.00002 -0.00006 -0.00004 0.00003 -0.00011 -0.00004 0.00002 -0.00003 0.00006 0.00001 0.00004 0.00008 -0.00003 0.00001 -0.00003 -0.00007 0.00002 -0.00002 0.00009 -0.00032 0.00012 -0.00028 0.00002 -0.00015 0.00019 -0.00004 -0.00021 0.00013 0.00002 -0.00015 0.00019 2.66152 2.81446 2.38246 2.77351 2.62177 1.92785 2.92031 2.91996 2.09789 2.09790 2.92016 2.09810 2.09811 2.92009 2.09781 2.09779 2.92062 2.09807 2.09805 2.91860 2.09695 2.09691 2.92030 2.09825 2.09824 2.91203 2.09701 2.09689 2.92151 2.09821 2.09820 2.10006 2.09999 2.91789 2.09633 2.09631 2.08933 2.09099 2.09100 2.70392 2.70656 2.65115 2.06724 2.64572 2.07408 2.68441 2.07019 2.69100 2.06677 2.79260 2.88398 2.08900 2.08903 2.08916 2.08561 2.08566 2.01517 2.17442 2.04873 2.06004 1.97680 1.90664 1.90665 1.90772 1.90779 1.85423 1.97786 1.90720 1.90721 1.90679 1.90675 1.85394 1.97575 1.90658 1.90665 1.90790 1.90787 1.85522 1.97804 1.90741 1.90737 1.90664 1.90659 1.85367 1.97150 1.90637 1.90640 1.90965 1.90950 1.85690 1.97850 1.90694 1.90697 1.90679 1.90682 1.85366 1.96391 1.90768 1.90798 1.90736 1.90743 1.86695 1.97820 1.90846 1.90841 1.90560 1.90551 1.85350 1.93353 1.92237 1.92220 1.90958 1.90958 1.86528 1.97179 1.90467 1.90477 1.91241 1.91241 1.85407 1.94747 1.93653 1.93659 1.88147 1.88146 1.87752 2.12353 2.09264 2.06702 2.09780 2.09765 2.08774 2.10877 2.08166 2.09275 2.11654 2.10373 2.06292 2.10581 2.10074 2.07664 2.07043 2.07062 2.14213 2.12797 1.95952 2.19570 1.86369 1.89525 1.89508 1.96289 1.96281 1.88222 1.91753 1.93518 1.93551 1.89129 1.89117 1.89198 -0.00070 3.14064 -3.13871 1.02387 -1.01830 3.13939 -1.02866 1.02437 -0.00385 2.11128 -2.11887 -0.00102 3.14040 -3.14095 0.00046 3.14091 -1.01154 1.01021 1.01010 3.14084 -1.12060 -1.01138 1.11936 3.14111 3.14080 -1.01210 1.01053 -1.01218 1.11810 3.14073 1.01054 3.14081 -1.11974 3.14148 1.01066 -1.01098 1.01052 -1.12030 3.14125 -1.01075 -3.14157 1.11997 3.13992 -1.01378 1.01061 1.01038 3.13986 -1.11893 -1.01367 1.11581 3.14020 3.14139 1.01041 -1.01074 -1.01054 -3.14153 1.12051 1.01023 -1.12075 3.14128 3.13958 -1.02120 1.01688 1.01195 3.13435 -1.11076 -1.01603 1.10637 -3.13874 -3.14104 1.01178 -1.01083 -1.00996 -3.14033 1.12024 1.01102 -1.11935 3.14122 3.13765 1.01498 -1.02309 1.01507 -1.10760 3.13751 -1.02252 3.13800 1.09993 -3.14148 1.00972 -1.00943 -1.00952 -3.14150 1.12253 1.00988 -1.12211 -3.14126 -3.14085 -1.04238 1.04385 -1.01321 1.08525 -3.11170 1.01457 3.11304 -1.08392 3.14148 -0.00014 0.00006 -3.14156 -3.14136 -0.00002 0.00006 3.14140 -0.00010 3.14132 3.14153 -0.00024 -0.00015 3.14142 -3.14149 0.00008 0.00001 3.14122 -3.14141 -0.00020 0.00011 -3.14108 -3.14146 0.00053 3.14140 -0.00046 -0.00060 3.14074 3.14057 1.05042 -1.05241 -1.06545 3.12759 1.02477 1.06365 -1.02650 -3.12932 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000015 0.006766 0.001441 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.259940e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 22 22 22 23 23 23 21 22 21 12 15 44 5 6 24 25 7 26 27 8 28 29 9 30 31 10 32 33 11 34 35 12 36 37 13 38 39 40 41 14 42 43 45 46 47 16 17 18 48 19 49 20 50 20 51 21 23 52 53 54 55 56 1.4086 1.4894 1.2608 1.4676 1.3873 1.0202 1.5454 1.5452 1.1101 1.1102 1.5453 1.1103 1.1103 1.5452 1.1101 1.1101 1.5455 1.1102 1.1102 1.5445 1.1096 1.1096 1.5454 1.1103 1.1103 1.541 1.1097 1.1096 1.546 1.1103 1.1103 1.1113 1.1113 1.5441 1.1093 1.1093 1.1056 1.1065 1.1065 1.4309 1.4322 1.4029 1.0939 1.4 1.0976 1.4205 1.0955 1.424 1.0937 1.4776 1.5262 1.1054 1.1055 1.1055 1.1036 1.1036 -DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 21 12 12 15 5 5 5 6 6 24 4 4 4 7 7 26 4 4 4 8 8 28 5 5 5 9 9 30 6 6 6 10 10 32 7 7 7 11 11 34 8 8 8 12 12 36 9 9 9 13 13 38 3 3 3 10 10 40 11 11 11 14 14 42 13 13 13 45 45 46 3 3 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 1 2 1 1 1 23 23 52 22 22 22 54 54 55 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 22 15 44 44 6 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 13 38 39 38 39 39 10 40 41 40 41 41 14 42 43 42 43 43 45 46 47 46 47 47 16 17 17 18 48 48 19 49 49 20 50 50 20 51 51 19 21 21 2 20 20 23 52 53 52 53 53 54 55 56 55 56 56 115.4534 124.591 117.3869 118.022 113.2632 109.2438 109.2426 109.3055 109.3065 106.2382 113.324 109.2731 109.276 109.2498 109.2507 106.2214 113.2009 109.2408 109.2415 109.3173 109.3123 106.2949 113.3346 109.2855 109.2851 109.2418 109.2406 106.2058 112.9545 109.2274 109.2315 109.414 109.4085 106.3926 113.3606 109.2609 109.2608 109.2521 109.2518 106.2054 112.5259 109.304 109.3183 109.2818 109.2831 106.9724 113.3432 109.3464 109.3445 109.1828 109.1777 106.1974 110.7808 110.1512 110.1414 109.4075 109.4058 106.8689 112.975 109.129 109.1343 109.5732 109.5723 106.232 111.5823 110.9529 110.9556 107.8035 107.8031 107.5724 121.6699 119.9025 118.4276 120.1978 120.1878 119.6143 120.8285 119.2661 119.9054 121.264 120.5372 118.1987 120.6498 120.3638 118.9864 118.6322 118.6445 122.7232 121.921 112.2709 125.8081 106.7828 108.5894 108.5777 112.4698 112.4635 107.8371 109.8422 110.8822 110.9011 108.365 108.3582 108.413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 22 22 21 21 21 15 15 15 44 44 44 12 12 44 44 6 6 6 24 24 24 25 25 25 5 5 5 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 11 11 11 42 42 42 43 43 43 3 3 17 17 3 3 16 16 15 15 48 48 15 15 49 49 16 16 50 50 17 17 51 51 18 18 19 19 1 1 1 52 52 52 53 53 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 21 21 22 22 22 12 12 12 12 12 12 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 2 20 23 52 53 10 40 41 10 40 41 16 17 16 17 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 12 36 37 12 36 37 12 36 37 13 38 39 13 38 39 13 38 39 3 40 41 3 40 41 3 40 41 14 42 43 14 42 43 14 42 43 45 46 47 45 46 47 45 46 47 18 48 18 48 19 49 19 49 20 50 20 50 20 51 20 51 19 21 19 21 18 21 18 21 1 2 1 2 54 55 56 54 55 56 54 55 -0.0522 179.9558 -179.8447 58.6479 -58.3514 179.8719 -58.941 58.6934 -0.2072 120.9799 -121.3857 -0.0607 179.9394 -179.9812 0.019 179.9767 -57.943 57.8932 57.8876 179.9679 -64.1959 -57.9337 64.1466 179.9827 179.9396 -58.0009 57.8859 -58.0057 64.0538 179.9406 57.8857 179.9452 -64.168 179.9824 57.8961 -57.9332 57.8891 -64.1972 179.9735 -57.9198 -180.0061 64.1645 179.9202 -58.0731 57.9176 57.9035 179.9101 -64.0992 -58.0657 63.941 179.9317 180.0011 57.9017 -57.9 -57.8883 -179.9878 64.2106 57.8919 -64.2075 179.9909 179.8711 -58.5241 58.2545 57.9693 179.5741 -63.6473 -58.2258 63.3791 -179.8423 -179.9731 57.9663 -57.9204 -57.8688 -179.9294 64.1839 57.923 -64.1377 179.9757 179.7876 58.1624 -58.6006 58.17 -63.4552 179.7818 -58.5759 179.7989 63.036 -179.9873 57.8591 -57.831 -57.8354 -179.9891 64.3208 57.8671 -64.2865 -179.9767 -179.9574 -59.7216 59.8054 -58.0532 62.1826 -178.2903 58.1322 178.3681 -62.1049 180.0021 -0.0039 0.0019 -180.004 -179.9957 -0.0078 0.0045 179.9924 -0.0032 179.9826 180.0027 -0.0115 -0.0096 179.9922 -179.9975 0.0044 -0.0018 179.9742 -179.988 -0.0119 0.0083 -179.9667 -179.9936 0.0314 179.9836 -0.008 -0.0414 179.967 179.9402 60.1932 -60.3092 -61.0435 179.2095 58.7071 60.9418 -58.8052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2194999999998 AuxInfo=1/0/N:14,23,13,22,11,9,7,5,4,6,8,10,18,19,16,17,12,20,15,21,3,2,1/E:(13,14)(15,16)/CRV:13.3,14.3,15.3,16.3,18.3,19.3,20.3,22.1/rA:56OO1NCCCCCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s3s10;s11;s13;s3;s15;s15;s16;s17;s18s19;s1s2s20;s1;s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s14;s14;s14;s16;s17;s18;s19;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7859137 0.0343154 0.0337610 -9.93925 -9.93920 -9.90720 -9.89921 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0.88569 0.00967 -0.01515 0.08038 0.03700 -0.01360 -0.00290 0.00592 0.00061 0.00659 0.00604 0.00896 -0.01104 -0.08600 0.12953 0.13048 0.05449 0.00361 -0.01860 -0.08057 -0.02453 -0.00306 -0.03899 0.00106 -0.00088 -0.00806 0.10727 -0.02811 -0.00020 -0.09255 -0.02988 0.00058 -0.00051 0.00569 0.00140 0.01993 0.00172 -0.12632 0.05924 0.00483 -0.00226 -0.00146 0.01647 -0.00360 0.00054 -0.01180 -0.00361 -0.00126 -0.00272 -0.00623 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 4.4534 2.9487 0.0488 5.3413 -154.6900 -142.5224 -143.8891 -16.7081 -0.2419 0.0143 -7.6561 4.5114 3.1447 -16.7081 -0.2419 0.0143 -236.7554 18.2802 -1.9904 -19.5511 130.2825 1.1119 -33.3379 -4.8060 -0.1696 0.2784 -38944.6566 -879.9200 -234.5464 -672.0609 -33.9268 -51.2191 -4.8839 -22.8499 -4.4762 -7176.5623 -6657.3107 -182.0252 -7.8846 -10.3336 35.8139 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2194999999998 AuxInfo=1/0/N:14,23,13,22,11,9,7,5,4,6,8,10,18,19,16,17,12,20,15,21,3,2,1/E:(13,14)(15,16)/CRV:13.3,14.3,15.3,16.3,18.3,19.3,20.3,22.1/rA:56OO1NCCCCCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s3s10;s11;s13;s3;s15;s15;s16;s17;s18s19;s1s2s20;s1;s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s14;s14;s14;s16;s17;s18;s19;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8069337 0.0332662 0.0327527 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= 249 249 251 251 251 MxSgAt= 56 MxSgA2= 56. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F 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= 20910 NPrTT= 103867 LenC2= 12830 LenP2D= 39183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.80D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 245 245 246 246 248 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -985.241106784852 -985.361005083802 -0.119898298950 -985.682662384848 -0.321657301046 -984.399595655339 1.283066729509 -985.665511377084 -1.265915721744 -985.814683702995 -0.149172325911 -985.814983228486 -0.000299525491 -985.815543429568 -0.000560201082 -985.815588586531 -0.000045156963 -985.815998917238 -0.000410330706 -985.816000057446 -0.000001140208 -985.815999884164 0.000000173281 -985.816001594144 -0.000001709979 -985.816001696318 -0.000000102174 -985.816001698752 -0.000000002434 -985.816001699055 -0.000000000303 -985.816001699052 0.000000000003 -985.816001699 17 9.813965403227e+02 -5.633333642045e+03 1.996116561600e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285062 IEndB= 285062 NGot= 402653184 MDV= 402472675 LenX= 402472675 LenY= 402384618 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. 1.75209177e+00 1.16010772e+00 1.91972914e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000369685 0.020155648 0.000293985 -0.013743883 -0.068941017 -0.001015916 0.009784404 -0.017370595 -0.000215509 0.000260012 0.006331254 0.000106231 -0.000227902 -0.006582737 -0.000106199 -0.000461192 -0.005930718 -0.000098521 0.000363369 0.006503393 0.000103678 -0.000193778 0.004481552 0.000074078 -0.000077267 -0.006406664 -0.000102104 -0.003655306 -0.003843846 -0.000073146 0.001544635 0.005906414 0.000096879 -0.011408805 0.007287842 0.000073126 0.001144842 -0.000576202 -0.000012241 0.006056350 0.001789432 0.000042643 0.008815734 0.012135242 0.000160959 0.007429479 0.001632980 0.000033884 0.002672405 -0.004421088 -0.000072246 -0.006381323 -0.008793237 -0.000121053 -0.009772653 0.009425254 0.000124198 -0.002919751 -0.007420742 -0.000104809 0.015597520 0.047048594 0.000694871 0.002134046 0.001483120 0.000049851 -0.005930499 0.004429550 0.000040745 -0.000052531 0.000086538 0.001933804 -0.000047554 0.000128867 -0.001927378 -0.000061294 0.000015066 -0.002017978 -0.000068529 -0.000032195 0.002017393 -0.000096944 -0.000174070 0.001901097 -0.000091747 -0.000130844 -0.001912601 -0.000029811 0.000037252 -0.002013442 -0.000036861 -0.000007353 0.002014291 -0.000015136 0.000487715 -0.001404745 -0.000021527 0.000457578 0.001421886 -0.000019288 0.000022606 0.002049073 -0.000012785 0.000068480 -0.002050142 -0.000745276 -0.001144682 0.001532489 -0.000732400 -0.001115995 -0.001567195 0.000006285 -0.000061662 -0.002217375 -0.000001442 -0.000112525 0.002215999 0.001379574 0.001910774 -0.002114390 0.001372183 0.001827866 0.002178662 -0.000915429 0.000042262 0.001224480 -0.000905452 0.000068268 -0.001223783 -0.000306794 0.005758178 0.000083204 0.006518246 0.002837768 0.000054455 -0.000825790 -0.003806914 0.005642502 -0.000797331 -0.003641465 -0.005760633 0.005188877 -0.003503789 -0.000046432 0.003115660 0.007297739 0.000110261 -0.001179433 0.000053942 0.000000365 0.000545304 -0.001070160 -0.000011761 -0.004218483 -0.001658808 -0.000914780 -0.004215006 -0.001699737 0.000847285 -0.006230246 -0.001208531 -0.000024811 0.001059482 0.000029007 -0.004233537 0.001041355 -0.000084607 0.004240355 0.068941017 0.007693926 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -985.825727821703 -985.825761763157 -0.000033941454 -985.826161547281 -0.000399784124 -985.826163137534 -0.000001590253 -985.826161912918 0.000001224616 -985.826163550367 -0.000001637449 -985.826163585358 -0.000000034991 -985.826163585941 -0.000000000583 -985.826163586203 -0.000000000261 -985.826163586213 -0.000000000010 -985.826163586 10 9.805784184065e+02 -5.592910590258e+03 1.976364901508e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285062 IEndB= 285062 NGot= 402653184 MDV= 402472675 LenX= 402472675 LenY= 402384618 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.783104 -18.734273 -14.020876 -10.004767 -9.953145 -9.941995 -9.940338 -9.909976 -9.903703 -9.902818 -9.902519 -9.901901 -9.901200 -9.898621 -9.895897 -9.891806 -9.889348 -9.887487 -9.887435 -9.886232 -9.886204 -9.885238 -9.878903 -0.981158 -0.903510 -0.864259 -0.769046 -0.739684 -0.725730 -0.708330 -0.695566 -0.682733 -0.673269 -0.663582 -0.639390 -0.607578 -0.582874 -0.574200 -0.549931 -0.541598 -0.532978 -0.522220 -0.512871 -0.508985 -0.497963 -0.479852 -0.451558 -0.443403 -0.442291 -0.427079 -0.419562 -0.411482 -0.393964 -0.390886 -0.390121 -0.380131 -0.377507 -0.373858 -0.370216 -0.366362 -0.360855 -0.360511 -0.355107 -0.344903 -0.341489 -0.339737 -0.335310 -0.325497 -0.325299 -0.317240 -0.312009 -0.304759 -0.299737 -0.298361 -0.295923 -0.294637 -0.286264 -0.283728 -0.281452 -0.277973 -0.276081 -0.272017 -0.257280 -0.257266 -0.235914 -0.223099 -0.206475 -0.173514 -0.058906 -0.032232 0.028719 0.051568 0.070577 0.074077 0.078097 0.082366 0.088654 0.092672 0.099270 0.101046 0.106010 0.108667 0.116629 0.121880 0.122301 0.129053 0.131340 0.132964 0.141762 0.145741 0.147559 0.154404 0.156869 0.162566 0.167053 0.167111 0.167972 0.171311 0.173198 0.178610 0.179242 0.183616 0.183887 0.185496 0.190451 0.193448 0.194525 0.195499 0.198473 0.200086 0.205471 0.214595 0.216983 0.217676 0.222232 0.228738 0.231693 0.233757 0.243131 0.243331 0.251534 0.258284 0.259016 0.269095 0.271170 0.273502 0.279251 0.279856 0.280260 0.291688 0.298680 0.300623 0.301855 0.303011 0.305980 0.308910 0.308992 0.313317 0.322560 0.323154 0.326133 0.333684 0.336661 0.345407 0.349769 0.355348 0.359416 0.370316 0.374102 0.376751 0.378528 0.380150 0.388764 0.395128 0.396241 0.409463 0.411590 0.418987 0.425574 0.430576 0.445098 0.450537 0.452664 0.456312 0.457463 0.463026 0.472403 0.489950 0.494745 0.496945 0.506081 0.512991 0.517240 0.518814 0.522323 0.531300 0.540826 0.547828 0.549186 0.551256 0.583999 0.624528 0.630034 0.635126 0.638390 0.665687 0.690002 0.723891 0.726928 0.741450 0.746073 0.782109 0.823119 0.829317 0.849790 0.854825 0.857891 0.873544 0.882170 0.886738 0.897242 0.924408 0.934285 0.941386 0.948667 0.954102 0.956309 0.963091 0.967081 0.979038 0.984462 0.989891 1.007075 1.010461 1.017165 1.018841 1.036358 1.046797 1.059961 1.063594 1.073871 1.083877 1.090230 1.091181 1.091301 1.095351 1.096087 1.124677 1.132796 1.135523 1.148012 1.148904 1.163203 1.171068 1.172526 1.175254 1.182993 1.201508 1.204858 1.242551 1.267298 1.273971 1.306271 1.307347 1.328279 1.376116 1.400937 1.464932 1.481113 1.529601 1.568853 1.691906 1.774259 22.287404 22.481445 22.502171 22.508494 22.524973 22.559606 22.579029 22.585946 22.594297 22.610938 22.627665 22.634029 22.653452 22.667957 22.678322 22.679334 22.686900 22.690844 22.737499 22.790981 31.535662 41.537020 41.579295 29.115878 29.117340 22.046020 15.956395 15.957173 15.959825 15.958787 15.957445 15.954577 15.953409 15.954644 15.958101 15.954756 15.954610 15.958077 15.958078 15.958105 15.958126 15.958948 15.958168 15.956652 15.958249 15.957721 2.472161 2.800278 1.833494 1.525309 1.351461 1.351339 1.413061 1.518255 1.465620 1.592743 1.544804 1.487845 1.484071 1.588782 1.435228 1.482805 1.563199 1.412695 1.272007 1.232521 1.232593 1.620937 1.246009 1.620381 0.838056 1.391362 0.830269 1.089214 0.874201 1.474493 1.466102 0.930872 1.194317 1.197095 1.522477 1.538662 1.014673 1.239106 1.143153 1.433222 1.321616 1.064653 1.286108 1.224900 1.074608 1.599710 1.209764 1.091088 1.200526 1.243028 1.444063 1.441196 1.078007 1.185571 1.053654 2.045233 1.170085 1.038822 1.010458 1.520104 1.409314 2.163936 1.236498 2.450538 1.579775 1.900628 1.379830 1.952434 1.236844 1.949368 1.201185 1.028602 1.002382 0.969224 1.017397 1.235063 1.109468 1.098922 1.082288 1.121135 1.165095 1.803150 1.230953 1.157198 1.045142 1.449963 1.255178 0.942571 1.124433 1.158583 1.211032 1.279885 1.208861 1.359368 1.235069 1.064898 0.830794 1.377936 1.344285 1.175351 1.393096 1.084959 1.281740 1.170743 1.444563 1.189557 1.245522 1.324622 1.325950 1.532246 1.509904 1.691147 1.558166 1.302198 1.648925 1.504610 1.692276 1.687898 1.108965 1.662085 1.604372 1.695187 1.071508 1.264843 1.446547 1.369277 1.098837 1.808869 1.075686 1.670122 1.330979 1.072858 1.499424 1.122851 1.588189 1.282060 1.751238 1.614481 1.327727 1.581786 1.833856 1.379032 1.584353 2.127164 1.748864 1.381661 1.634900 1.670958 1.680149 2.009949 1.524288 1.959966 1.399726 1.901258 2.296311 2.387770 2.212687 2.461508 1.438558 2.545511 2.417314 2.321033 1.463884 2.456249 1.372735 2.665335 2.336553 2.822521 2.553578 1.326472 2.446366 2.038502 1.909544 1.219757 2.310199 1.153595 2.573813 2.139757 2.115868 2.104755 3.235905 2.505798 1.965955 2.123959 2.516055 2.158027 2.678582 2.170377 2.392946 2.666348 2.926401 2.997852 2.747507 2.824653 2.967008 2.835723 3.053388 2.370470 3.083079 2.870848 3.023339 3.058637 3.051841 3.075535 2.365176 2.951134 3.056062 3.119303 3.101021 2.400254 2.805069 3.028735 3.083131 2.792468 2.727874 2.991796 2.484220 2.477861 2.587425 2.620550 2.622944 2.647543 2.776228 2.688979 2.572255 2.534497 2.687536 2.796534 2.803601 2.558071 2.550847 2.568015 2.554798 2.575161 2.614196 2.708158 2.696755 2.925324 2.656951 2.868312 2.783303 2.710967 2.815062 2.801547 2.899441 3.280539 3.305802 3.028249 5.058860 5.407657 57.411254 57.416609 57.410263 57.404900 57.415974 57.415071 57.406636 57.411879 57.400693 57.406776 57.382223 57.399417 57.389971 57.380186 57.378587 57.387423 57.376010 57.371127 57.398954 57.382229 80.070296 105.849142 105.840223 9.805784184065D+02 PT2935.100S 2018-03-27T06:34:42.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13234 0.85932 0.94559 0.89145 0.99126 1.18492 1.26603 0.17381 0.37068 0.47543 1.13242 0.85926 0.96880 0.83881 1.28008 1.10351 1.03431 0.40976 0.23994 0.38084 1.15907 0.83122 0.81223 0.74023 0.94787 0.96268 1.21274 0.10979 0.16076 0.49456 1.17429 0.81420 0.72362 0.61372 0.86697 0.87919 0.91564 0.05134 0.13973 0.21646 1.17429 0.81420 0.72384 0.61230 0.86705 0.87961 0.91485 0.05117 0.14115 0.21667 1.17429 0.81420 0.72364 0.61464 0.86554 0.88014 0.91630 0.04825 0.14014 0.21260 1.17429 0.81420 0.72391 0.61193 0.86728 0.87919 0.91486 0.05020 0.14103 0.21549 1.17428 0.81421 0.72348 0.61473 0.86369 0.87967 0.91993 0.04504 0.13455 0.20534 1.17429 0.81420 0.72427 0.61074 0.86738 0.87946 0.91467 0.04796 0.14019 0.20897 1.17427 0.81418 0.72113 0.63809 0.86346 0.88171 0.92287 0.07430 0.15953 0.21447 1.17430 0.81422 0.72529 0.60528 0.86605 0.87889 0.91475 0.04001 0.13737 0.20406 1.17434 0.81424 0.73093 0.63589 0.80958 0.86709 0.94671 0.05603 0.11150 0.20644 1.17429 0.81427 0.72483 0.59930 0.86133 0.88218 0.91662 0.05024 0.13700 0.19999 1.17423 0.81433 0.72645 0.67273 0.89463 0.90258 0.92160 0.17521 0.19314 0.23491 1.17443 0.81408 0.77292 0.28504 0.85352 0.94513 0.76983 -0.08525 -0.20112 0.18324 1.17426 0.81411 0.74481 0.52194 0.94190 0.90318 0.81634 0.07542 0.09724 0.28050 1.17428 0.81410 0.74396 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0.26231 0.51413 0.26232 0.51195 0.27865 0.51108 0.25978 0.51108 0.25978 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.290821 -0.247729 -0.431162 -0.395159 -0.395128 -0.389738 -0.392378 -0.374935 -0.382140 -0.464009 -0.360220 -0.352739 -0.360053 -0.709808 0.488187 -0.369706 -0.441302 -0.376177 -0.319892 0.216599 0.171873 -0.220270 -0.687847 0.199856 0.199864 0.198918 0.198907 0.198868 0.198846 0.197986 0.197992 0.200964 0.200956 0.194891 0.194895 0.213387 0.213392 0.192123 0.192132 0.216816 0.216823 0.196629 0.196632 0.299207 0.218394 0.213234 0.213239 0.250487 0.225049 0.261339 0.267944 0.223565 0.223549 0.209398 0.229136 0.229134 0.00000 -9.94199 -9.94034 -9.90998 -9.90370 -9.90282 -9.90252 -9.90190 -9.90120 -9.89862 -9.89590 -9.89181 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0.21459 0.21698 0.21768 0.22223 0.22874 0.23169 0.23376 0.24313 0.24333 0.25153 0.25828 0.25902 0.26909 0.27117 0.27350 0.27925 0.27986 0.28026 0.29169 0.29868 0.30062 0.30185 0.30301 0.30598 0.30891 0.30899 0.31332 0.32256 0.32315 0.32613 0.33368 0.33666 0.34541 0.34977 0.35535 0.35942 0.37032 0.37410 0.37675 0.37853 0.38015 0.38876 0.39513 0.39624 0.40946 0.41159 0.41899 0.42557 0.43058 0.44510 0.45054 0.45266 0.45631 0.45746 0.46303 0.47240 0.48995 0.49475 0.49694 0.50608 0.51299 0.51724 0.51881 0.52232 0.53130 0.54083 0.54783 0.54919 0.55126 0.58400 0.62453 0.63003 0.63513 0.63839 0.66569 0.69000 0.72389 0.72693 0.74145 0.74607 0.78211 0.82312 0.82932 0.84979 0.85483 0.85789 0.87354 0.88217 0.88674 0.89724 0.92441 0.93429 0.94139 0.94867 0.95410 0.95631 0.96309 0.96708 0.97904 0.98446 0.98989 1.00708 1.01046 1.01716 1.01884 1.03636 1.04680 1.05996 1.06359 1.07387 1.08388 1.09023 1.09118 1.09130 1.09535 1.09609 1.12468 1.13280 1.13552 1.14801 1.14890 1.16320 1.17107 1.17253 1.17525 1.18299 1.20151 1.20486 1.24255 1.26730 1.27397 1.30627 1.30735 1.32828 1.37612 1.40094 1.46493 1.48111 1.52960 1.56885 1.69191 1.77426 22.28740 22.48145 22.50217 22.50849 22.52497 22.55961 22.57903 22.58595 22.59430 22.61094 22.62767 22.63403 22.65345 22.66796 22.67832 22.67933 22.68690 22.69084 22.73750 22.79098 31.53566 41.53702 41.57930 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 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6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13240 0.85928 0.94889 0.90443 0.98231 1.16612 1.26534 0.18526 0.37744 0.47595 1.13252 0.85918 0.97275 0.85914 1.28412 1.06274 1.03158 0.43226 0.24773 0.39372 1.15907 0.83124 0.81213 0.73694 0.94872 0.96380 1.21307 0.10279 0.16323 0.49040 1.17431 0.81421 0.72323 0.62074 0.85881 0.87754 0.91547 0.05011 0.14166 0.20961 1.17431 0.81421 0.72344 0.61946 0.85884 0.87783 0.91460 0.04978 0.14307 0.20917 1.17431 0.81421 0.72326 0.62134 0.85764 0.87836 0.91612 0.04713 0.14202 0.20612 1.17431 0.81421 0.72352 0.61908 0.85904 0.87742 0.91462 0.04906 0.14296 0.20809 1.17430 0.81423 0.72315 0.62079 0.85633 0.87821 0.92000 0.04469 0.13751 0.19776 1.17431 0.81422 0.72383 0.61807 0.85934 0.87759 0.91412 0.04738 0.14276 0.20137 1.17428 0.81419 0.72088 0.64211 0.85801 0.87993 0.92290 0.07239 0.16217 0.21266 1.17432 0.81423 0.72485 0.61204 0.85852 0.87674 0.91392 0.03949 0.13959 0.19974 1.17431 0.81426 0.73068 0.63028 0.81281 0.87035 0.95120 0.05276 0.10985 0.20886 1.17431 0.81428 0.72446 0.60719 0.85296 0.87925 0.91638 0.05012 0.13974 0.19812 1.17426 0.81436 0.72497 0.68423 0.88616 0.89658 0.91590 0.17293 0.19375 0.23303 1.17444 0.81410 0.77188 0.29539 0.84929 0.94263 0.76827 -0.08410 -0.19087 0.18560 1.17430 0.81413 0.74415 0.53729 0.93305 0.89798 0.81081 0.07496 0.09159 0.28308 1.17431 0.81413 0.74307 0.53978 0.91053 0.91328 0.81208 0.08411 0.15425 0.27636 1.17441 0.81395 0.75313 0.57907 0.91978 0.95438 0.72574 0.05626 0.16557 0.22268 1.17441 0.81400 0.75487 0.55807 0.94029 0.92995 0.73153 0.08070 0.11293 0.22673 1.17428 0.81397 0.74746 0.46051 0.88428 0.91549 0.83308 -0.06333 -0.23865 0.24590 1.17461 0.81384 0.80215 0.24011 0.89120 0.82213 0.73607 0.06227 0.10151 0.18244 1.17443 0.81423 0.74982 0.59385 0.67552 0.92343 0.97636 0.02473 0.08583 0.19907 1.17422 0.81436 0.72610 0.68103 0.90542 0.87962 0.93306 0.18488 0.14603 0.23311 0.51373 0.29140 0.51373 0.29143 0.51384 0.29250 0.51383 0.29251 0.51370 0.29231 0.51370 0.29223 0.51376 0.29350 0.51376 0.29349 0.51330 0.28998 0.51331 0.28986 0.51366 0.29669 0.51366 0.29665 0.51270 0.27698 0.51270 0.27645 0.51354 0.29846 0.51354 0.29847 0.51345 0.26867 0.51346 0.26870 0.51418 0.29099 0.51419 0.29097 0.49876 0.20069 0.51140 0.27310 0.51095 0.27927 0.51095 0.27926 0.51762 0.23893 0.51541 0.26871 0.51113 0.22566 0.51267 0.22265 0.51320 0.26205 0.51318 0.26204 0.50783 0.28376 0.50910 0.26343 0.50910 0.26345 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.297421 -0.275745 -0.421376 -0.385688 -0.384711 -0.380510 -0.382304 -0.366957 -0.372987 -0.459529 -0.353446 -0.355362 -0.356801 -0.696170 0.473373 -0.361328 -0.421909 -0.364965 -0.323482 0.227022 0.173677 -0.217274 -0.677822 0.194865 0.194839 0.193668 0.193653 0.193996 0.194071 0.192739 0.192746 0.196723 0.196832 0.189650 0.189681 0.210321 0.210842 0.188005 0.187991 0.217884 0.217838 0.194825 0.194844 0.300548 0.215496 0.209779 0.209790 0.243451 0.215886 0.263210 0.264677 0.224743 0.224785 0.208416 0.227472 0.227447 0.00000 1.75273439e+00 1.17316860e+00 2.45088244e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4550 2.9819 0.0623 5.3612 -152.3870 -143.3850 -144.2305 -17.1098 -0.3181 0.0272 -5.7195 3.2825 2.4370 -17.1098 -0.3181 0.0272 -253.0343 15.1612 -1.9351 -18.1373 131.4939 1.5936 -29.3764 -5.6055 -0.0084 0.4809 -39472.5409 -872.4820 -236.0840 -663.3301 -38.2431 -16.1829 -5.4758 -23.9132 -5.5319 -7436.0158 -6880.9627 -181.1528 -9.9619 -11.6273 44.9568 0 -985.8261636 5.89E-9 2.798E-5 -4.2523276,2.4404814,1.8118462,-12.7207392,-0.2364632,0.0202461 C01 [X(C20H33N1O2)] 1.7527344 1.1731686 0.0245088 @ 0.000091478 -0.000128834 -0.000009862 0.000029894 0.000049151 -0.000013874 -0.000031062 0.000055756 -0.000007307 0.000003415 0.000011015 0.000001936 -0.000001096 -0.000009347 -0.000001800 0.000011871 -0.000015395 -0.000002165 -0.000000110 0.000008302 0.000002008 -0.000013624 0.000019680 0.000002320 -0.000003010 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0.000004250 0.000008854 -0.000002403 0.000003686 0.000005294 -0.000001296 -0.000000161 -0.000006763 -0.000005221 -0.000000630 -0.000003353 0.000009251 -0.000008226 0.000011471 0.000000251 -0.000012675 0.000010120 0.000007192 0.000001380 0.000007262 0.000003075 0.000001292 0.000003805 -0.000007041 0.000015429 -0.000002821 0.000005078 0.000017857 0.000007110 -0.000000134 0.000005196 -0.000006754 0.000017366 0.000005672 -0.000010672 -0.000012831 0.000011351 0.000003050 0.000006588 -0.000005927 -0.000000571 -0.000004393 -0.000006583 -0.000008851 0.000005247 -0.000006556 0.000001578 -0.000002702 -0.000001502 0.000011464 0.000012112 -0.000002873 0.000005834 -0.000002286 -0.000005652 0.000033321 -0.000000777 0.000010227 0.000017856 -0.000016150 0.000010153 0.000020669 0.000010606 286.2194999999998 AuxInfo=1/0/N:14,23,13,22,11,9,7,5,4,6,8,10,18,19,16,17,12,20,15,21,3,2,1/E:(13,14)(15,16)/CRV:13.3,14.3,15.3,16.3,18.3,19.3,20.3,22.1/rA:56OO1NCCCCCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s3s10;s11;s13;s3;s15;s15;s16;s17;s18s19;s1s2s20;s1;s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s14;s14;s14;s16;s17;s18;s19;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000283550 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C20H33NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2194999999998 0 1 AuxInfo=1/0/N:14,23,13,22,11,9,7,5,4,6,8,10,18,19,16,17,12,20,15,21,3,2,1/E:(13,14)(15,16)/CRV:13.3,14.3,15.3,16.3,18.3,19.3,20.3,22.1/rA:56OO1NCCCCCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s3s10;s11;s13;s3;s15;s15;s16;s17;s18s19;s1s2s20;s1;s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s14;s14;s14;s16;s17;s18;s19;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3832.inp" -scrdir="/scratch/" chk=000283550-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000283550 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000224 0.000028 0.026900 0.007719 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.598048e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1650.1410869275 296 684 296 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F C20H33NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2194999999998 AuxInfo=1/0/N:14,23,13,22,11,9,7,5,4,6,8,10,18,19,16,17,12,20,15,21,3,2,1/E:(13,14)(15,16)/CRV:13.3,14.3,15.3,16.3,18.3,19.3,20.3,22.1/rA:56OO1NCCCCCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s3s10;s11;s13;s3;s15;s15;s16;s17;s18s19;s1s2s20;s1;s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s14;s14;s14;s16;s17;s18;s19;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8069337 0.0332662 0.0327527 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= 20910 NPrTT= 103867 LenC2= 12830 LenP2D= 39183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.80D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 245 245 246 246 247 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -985.270384858651 -985.342887523532 -0.072502664881 -985.634118503395 -0.291230979863 -984.164142574702 1.469975928693 -985.668448078982 -1.504305504280 -985.822563243116 -0.154115164135 -985.824393833304 -0.001830590188 -985.825675160157 -0.001281326853 -985.825786086649 -0.000110926492 -985.825794224226 -0.000008137577 -985.826159656688 -0.000365432462 -985.826160609760 -0.000000953072 -985.826160088029 0.000000521731 -985.826161897449 -0.000001809420 -985.826162012535 -0.000000115087 -985.826162018008 -0.000000005472 -985.826162018264 -0.000000000256 -985.826162018293 -0.000000000029 -985.826162018 18 9.805784245593e+02 -5.592910542675e+03 1.976364869170e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285562 IEndB= 285562 NGot= 402653184 MDV= 402472175 LenX= 402472175 LenY= 402384118 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652324 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= 500000000 NMat= 171 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 1.83D-14 1.00D-09 XBig12= 6.67D+02 2.10D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.83D-14 1.00D-09 XBig12= 2.48D+02 3.51D+00. 168 vectors produced by pass 2 Test12= 1.83D-14 1.00D-09 XBig12= 7.45D-01 9.79D-02. 166 vectors produced by pass 3 Test12= 1.83D-14 1.00D-09 XBig12= 3.25D-04 1.58D-03. 77 vectors produced by pass 4 Test12= 1.83D-14 1.00D-09 XBig12= 3.90D-08 1.80D-05. 6 vectors produced by pass 5 Test12= 1.83D-14 1.00D-09 XBig12= 3.20D-12 1.80D-07. 2 vectors produced by pass 6 Test12= 1.83D-14 1.00D-09 XBig12= 1.21D-15 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 755 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 397.541 -9.951 211.352 -0.012 0.046 150.511 552.792 -46.162 419.164 -0.027 0.291 256.347 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5121.800S 2018-03-27T06:56:14.000+02:00 -18.78310 -18.73427 -14.02088 -10.00477 -9.95315 -9.94199 -9.94034 -9.90998 -9.90370 -9.90282 -9.90252 -9.90190 -9.90120 -9.89862 -9.89590 -9.89181 -9.88935 -9.88749 -9.88743 -9.88623 -9.88620 -9.88524 -9.87890 -0.98116 -0.90351 -0.86426 -0.76905 -0.73968 -0.72573 -0.70833 -0.69557 -0.68273 -0.67327 -0.66358 -0.63939 -0.60758 -0.58287 -0.57420 -0.54993 -0.54160 -0.53298 -0.52222 -0.51287 -0.50898 -0.49796 -0.47985 -0.45156 -0.44340 -0.44229 -0.42708 -0.41956 -0.41148 -0.39396 -0.39089 -0.39012 -0.38013 -0.37751 -0.37386 -0.37022 -0.36636 -0.36086 -0.36051 -0.35511 -0.34490 -0.34149 -0.33974 -0.33531 -0.32550 -0.32530 -0.31724 -0.31201 -0.30476 -0.29974 -0.29836 -0.29592 -0.29464 -0.28626 -0.28373 -0.28145 -0.27797 -0.27608 -0.27202 -0.25728 -0.25727 -0.23591 -0.22310 -0.20648 -0.17351 -0.05891 -0.03223 0.02872 0.05157 0.07058 0.07408 0.07810 0.08237 0.08865 0.09267 0.09927 0.10105 0.10601 0.10867 0.11663 0.12188 0.12230 0.12905 0.13134 0.13296 0.14176 0.14574 0.14756 0.15440 0.15687 0.16257 0.16705 0.16711 0.16797 0.17131 0.17320 0.17861 0.17924 0.18362 0.18389 0.18550 0.19045 0.19345 0.19453 0.19550 0.19847 0.20009 0.20547 0.21459 0.21698 0.21768 0.22223 0.22874 0.23169 0.23376 0.24313 0.24333 0.25153 0.25828 0.25902 0.26909 0.27117 0.27350 0.27925 0.27986 0.28026 0.29169 0.29868 0.30062 0.30186 0.30301 0.30598 0.30891 0.30899 0.31332 0.32256 0.32315 0.32613 0.33369 0.33666 0.34541 0.34977 0.35535 0.35942 0.37032 0.37410 0.37675 0.37853 0.38015 0.38877 0.39513 0.39624 0.40946 0.41159 0.41899 0.42557 0.43058 0.44510 0.45054 0.45266 0.45631 0.45746 0.46302 0.47240 0.48995 0.49475 0.49694 0.50608 0.51299 0.51724 0.51881 0.52232 0.53130 0.54083 0.54783 0.54919 0.55126 0.58400 0.62453 0.63003 0.63513 0.63839 0.66569 0.69000 0.72389 0.72693 0.74145 0.74607 0.78211 0.82312 0.82932 0.84979 0.85482 0.85789 0.87354 0.88217 0.88674 0.89724 0.92441 0.93428 0.94139 0.94867 0.95410 0.95631 0.96309 0.96708 0.97904 0.98446 0.98989 1.00708 1.01046 1.01716 1.01884 1.03636 1.04680 1.05996 1.06359 1.07387 1.08388 1.09023 1.09118 1.09130 1.09535 1.09609 1.12468 1.13280 1.13552 1.14801 1.14890 1.16320 1.17107 1.17253 1.17525 1.18299 1.20151 1.20486 1.24255 1.26730 1.27397 1.30627 1.30734 1.32828 1.37611 1.40094 1.46493 1.48111 1.52960 1.56885 1.69191 1.77426 22.28740 22.48145 22.50217 22.50849 22.52497 22.55961 22.57903 22.58595 22.59430 22.61094 22.62767 22.63403 22.65345 22.66796 22.67832 22.67933 22.68690 22.69084 22.73750 22.79098 31.53566 41.53702 41.57929 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.297420 -0.275742 -0.421371 -0.385689 -0.384711 -0.380511 -0.382304 -0.366958 -0.372986 -0.459526 -0.353448 -0.355364 -0.356799 -0.696169 0.473367 -0.361321 -0.421914 -0.364963 -0.323493 0.227036 0.173666 -0.217269 -0.677825 0.194864 0.194840 0.193667 0.193654 0.193998 0.194070 0.192740 0.192745 0.196725 0.196832 0.189652 0.189680 0.210320 0.210842 0.188006 0.187991 0.217884 0.217836 0.194825 0.194843 0.300548 0.215495 0.209778 0.209790 0.243449 0.215887 0.263211 0.264680 0.224741 0.224785 0.208417 0.227472 0.227447 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N C C C C C C C C C C C C C C C C C C C C -0.297420 -0.275742 -0.120823 0.004015 0.002610 0.007557 0.003181 0.026599 0.006345 -0.038363 0.022549 0.080356 0.032869 -0.061106 0.473367 -0.117872 -0.206027 -0.101752 -0.058813 0.227036 0.173666 0.232258 -0.014489 0.00000 1.74666190e+00 -1.18243438e+00 -1.27984137e-03 3.97540831e+02 -9.95101303e+00 2.11351968e+02 -1.17384308e-02 4.62806082e-02 1.50511072e+02 -0.0020 0.0012 0.0020 2.6744 4.3074 12.8837 16.4164 19.0039 28.3392 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.1336 16.4200 28.2451 46.4972 47.1462 48.1344 59.1864 72.1809 80.1923 84.5058 89.2437 103.3525 104.0660 110.2529 132.2577 135.2479 135.8769 152.9991 157.1866 171.8597 181.3969 227.8807 238.6996 246.9244 252.6362 285.1261 299.2175 328.1922 361.1739 367.7290 379.4329 421.1851 426.2886 444.8427 482.7035 495.0550 507.5370 532.1288 632.1866 638.1534 676.7114 722.3678 724.4510 731.2995 747.6993 752.5778 775.9283 780.8425 799.7070 815.4294 822.8728 831.0710 838.9204 851.4322 873.8182 887.6727 931.1664 971.7819 982.1868 983.7396 986.5573 992.5001 994.8261 1022.1252 1024.8841 1029.3320 1039.3174 1057.1093 1060.5919 1076.7986 1079.6434 1080.7462 1083.6543 1102.4708 1111.5501 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