Gaussian 09 GINC-KIMIK2035 CBGUSER 000043331 EM64L-G09RevD.01 11-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 304.21489999999983 0 1 AuxInfo=1/0/N:20,16,15,10,11,8,9,21,22,23,24,6,7,12,17,13,18,19,14,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:8.3,9.3,10.3,11.3,17.3,18.3,19.3,22.1/rA:54OOO1NNCCCCCCCCC3CCCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8;s9s10;s4;s1s12;s1s3s5;;s15;s2s15;s5;s2;s16;s18;s18;s19s21;s19s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s5;s17;s17;s20;s20;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29611.inp" -scrdir="/scratch/" chk=000043331.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 000043331 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 15 15 15 15 16 16 16 17 17 18 18 19 19 20 20 20 21 21 22 22 23 24 13 14 17 19 14 6 7 12 14 18 45 8 25 26 9 27 28 10 29 30 11 31 32 11 33 34 35 36 13 37 38 39 40 16 17 41 42 20 43 44 46 47 21 22 23 24 48 49 50 23 51 24 52 53 54 1.4215 1.3743 1.4268 1.361 1.2249 1.4679 1.4693 1.4673 1.3814 1.4135 1.0171 1.5319 1.0983 1.0983 1.5283 1.0947 1.0977 1.5232 1.0965 1.0978 1.5248 1.098 1.0983 1.523 1.0974 1.0973 1.0976 1.0976 1.5203 1.0984 1.0988 1.0939 1.0972 1.5261 1.5221 1.0974 1.0972 1.5202 1.0962 1.0961 1.0978 1.0961 1.3949 1.3948 1.395 1.3947 1.0947 1.0945 1.0947 1.3949 1.087 1.3949 1.0812 1.0865 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 17 6 6 7 14 14 18 4 4 4 8 8 25 4 4 4 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 11 11 33 9 9 9 10 10 35 4 4 4 13 13 37 1 1 1 12 12 39 1 1 3 16 16 16 17 17 41 15 15 15 20 20 43 2 2 2 15 15 46 5 5 21 2 2 23 16 16 16 48 48 49 18 18 23 18 18 24 19 19 21 19 19 22 1 2 4 4 4 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 14 19 7 12 12 18 45 45 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 11 33 34 33 34 34 10 35 36 35 36 36 13 37 38 37 38 38 12 39 40 39 40 40 3 5 5 17 41 42 41 42 42 20 43 44 43 44 44 15 46 47 46 47 47 21 22 22 23 24 24 48 49 50 49 50 50 23 51 51 24 52 52 21 53 53 22 54 54 116.4401 117.0685 114.0747 109.361 109.9426 128.0036 116.2403 115.7561 115.5615 110.6009 108.1842 109.5917 105.9639 106.4404 112.028 110.477 111.6809 105.3412 111.3099 105.622 113.0925 111.0269 107.2218 111.1817 107.7202 106.2206 115.6552 108.7906 109.6456 107.6289 109.4655 105.1127 114.7201 108.9017 109.7797 107.7694 109.5874 105.6726 116.9219 108.9534 107.9287 107.9099 109.0425 105.503 110.6821 111.9793 110.9748 111.0251 106.6483 105.2778 108.7473 108.1369 109.1656 112.1966 109.904 108.634 123.1484 109.1075 127.7442 111.6693 110.2177 110.2946 109.2364 109.4191 105.8299 111.4963 109.9323 109.8503 109.0019 109.2449 107.2119 108.8483 111.4904 109.0155 107.8834 110.1192 109.4719 119.9977 120.001 120.0013 119.9885 120.003 120.0084 110.9907 110.2618 111.0194 108.0858 108.3089 108.0677 120.0019 120.7415 119.2566 120.0003 124.1257 115.8726 119.9889 120.3275 119.6836 119.9993 122.275 117.7028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 13 13 19 19 19 17 17 7 7 7 12 12 12 6 6 6 12 12 12 6 6 6 7 7 7 18 18 45 45 14 14 45 45 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 4 4 4 37 37 37 38 38 38 17 17 17 41 41 41 42 42 42 16 16 16 41 41 41 42 42 42 15 15 15 43 43 43 44 44 44 5 5 22 22 5 5 21 21 2 2 24 24 2 2 23 23 18 18 51 51 18 18 52 52 1 1 1 1 1 2 2 2 2 2 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 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 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 13 13 13 14 14 17 17 17 19 19 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 14 14 14 14 18 18 18 18 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 12 39 40 3 5 15 46 47 23 24 8 25 26 8 25 26 9 27 28 9 27 28 13 37 38 13 37 38 1 3 1 3 21 22 21 22 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 11 33 34 11 33 34 11 33 34 10 35 36 10 35 36 10 35 36 9 35 36 9 35 36 9 35 36 1 39 40 1 39 40 1 39 40 20 43 44 20 43 44 20 43 44 2 46 47 2 46 47 2 46 47 48 49 50 48 49 50 48 49 50 23 51 23 51 24 52 24 52 21 53 21 53 22 54 22 54 19 53 19 53 19 54 19 54 -179.9999 -57.9277 60.094 0.0004 179.9585 150.816 31.9261 -89.0456 -150.0021 30.1141 60.6391 -64.592 179.1944 -175.7902 58.9787 -57.2349 -77.1537 165.7339 48.4889 159.5904 42.478 -74.7669 155.7913 -79.7429 37.5825 -78.2319 46.234 163.5593 179.9999 -0.0445 -0.0125 179.9431 -179.996 -0.0605 0.0163 179.9518 -73.8245 51.959 167.583 51.9244 177.708 -66.668 166.3982 -67.8183 47.8057 87.3712 -151.41 -36.9612 -152.4751 -31.2563 83.1924 -38.4744 82.7445 -162.8068 83.6938 -155.4583 -40.2076 -42.0067 78.8412 -165.9081 -158.0033 -37.1554 78.0953 -36.8133 85.8066 -160.105 -158.655 -36.0352 78.0532 87.6127 -149.7675 -35.6791 -37.8246 -160.9823 84.8938 -159.2932 77.5491 -36.5748 86.1789 -36.9787 -151.1026 179.2675 59.6949 -61.2862 54.2595 -65.313 173.7059 -59.9191 -179.4917 59.5272 178.2348 57.2335 -60.513 56.6254 -64.3758 177.8776 -59.8698 179.1289 61.3824 -179.3509 -58.2258 61.1959 -57.176 63.949 -176.6292 58.2506 179.3756 -61.2026 60.1677 179.9083 -60.3552 -178.2895 -58.5489 61.1876 -61.4362 58.3044 178.0409 179.9421 -0.0492 0.0066 -179.9847 -179.9446 -0.3975 -0.0091 179.538 -179.8897 0.1014 -0.0059 179.9851 179.8871 1.6713 0.0033 -178.2125 0.001 -179.9902 179.9923 0.0012 0.0042 178.3004 -179.5792 -1.2829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 307 324 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 104790 LenC2= 13855 LenP2D= 42516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.48D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 307 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00240 0.00344 0.00433 0.00449 0.00498 0.00520 0.00702 0.00793 0.00866 0.01038 0.01497 0.01608 0.01717 0.01866 0.01955 0.01996 0.02092 0.02151 0.02155 0.02157 0.02159 0.02162 0.02176 0.02192 0.02205 0.02317 0.02845 0.03386 0.03624 0.03666 0.03770 0.04448 0.04644 0.04756 0.04832 0.04871 0.04911 0.04974 0.05125 0.05391 0.05476 0.05543 0.05565 0.05621 0.05646 0.05709 0.05786 0.05869 0.06116 0.06956 0.07376 0.08097 0.08283 0.08339 0.08602 0.08684 0.08827 0.08858 0.08947 0.09053 0.09456 0.09798 0.10752 0.11266 0.12077 0.12199 0.12511 0.12528 0.12660 0.13007 0.13419 0.13592 0.13681 0.14687 0.15946 0.16000 0.16002 0.16003 0.16015 0.16030 0.16075 0.16238 0.19113 0.20634 0.21231 0.21782 0.21840 0.21924 0.21981 0.22443 0.22669 0.22921 0.23297 0.23566 0.24163 0.25014 0.25153 0.25940 0.27800 0.28052 0.28916 0.29147 0.29781 0.29860 0.29874 0.30244 0.30489 0.30987 0.31873 0.33473 0.33836 0.33849 0.33876 0.33904 0.33913 0.33932 0.33943 0.33951 0.33960 0.33966 0.33970 0.33983 0.33999 0.34018 0.34049 0.34095 0.34106 0.34149 0.34248 0.34275 0.34285 0.34352 0.34404 0.34831 0.35146 0.35197 0.35261 0.35441 0.36024 0.36308 0.36675 0.38506 0.41854 0.42297 0.43030 0.44783 0.45359 0.45983 0.46548 0.47150 0.48792 0.49642 0.51361 0.53645 0.91142 RFO step: Lambda=-5.89681590D-08. 1 2 3 0.00196795 0.00000179 0.00000000 0.00000101 0.00000013 0.00000013 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 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 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0.00031 0.00041 0.00036 0.00029 0.00039 -0.00010 -0.00010 -0.00008 -0.00013 -0.00012 -0.00011 -0.00012 -0.00012 -0.00010 0.00008 0.00007 0.00006 0.00005 -0.00002 -0.00008 0.00001 -0.00006 0.00010 0.00004 0.00002 -0.00004 -0.00004 0.00000 0.00005 0.00009 -0.00007 -0.00001 -0.00006 0.00000 -0.00006 -0.00010 0.00000 -0.00004 2.81127 2.66587 2.78595 2.65516 2.37575 2.80320 2.81625 2.80530 2.61333 2.69222 1.93129 2.92214 2.12317 2.09212 2.92328 2.08929 2.11688 2.92818 2.09261 2.09500 2.93616 2.09451 2.08980 2.93224 2.09379 2.09705 2.09491 2.09446 2.89946 2.10837 2.08799 2.08790 2.08540 2.92261 2.89138 2.09192 2.09191 2.91730 2.09618 2.09626 2.09911 2.09908 2.68751 2.67640 2.67817 2.67622 2.09024 2.08853 2.09021 2.65319 2.07381 2.66912 2.06360 2.06741 2.06696 2.01063 2.05321 2.00209 1.96525 1.96651 2.22884 2.00625 2.04806 2.00835 1.94538 1.86666 1.87953 1.89326 1.86509 1.97177 1.86922 1.94269 1.89051 1.92855 1.85560 1.99503 1.91010 1.85947 1.93511 1.89489 1.86306 2.02556 1.90123 1.85703 1.88795 1.92531 1.86000 2.01135 1.91253 1.88332 1.88887 1.91472 1.84608 2.01619 1.91173 1.88434 1.88786 1.90597 1.85084 1.91847 1.97156 1.90467 1.91154 1.89160 1.86372 1.85408 1.90265 1.91272 1.96455 1.93825 1.89090 2.16729 1.88205 2.23384 1.95629 1.91859 1.91880 1.90126 1.90123 1.86530 1.96145 1.91105 1.91142 1.91012 1.91000 1.85687 1.87074 1.91247 1.91321 1.93689 1.93627 1.89418 2.05154 2.15065 2.08099 2.01669 2.18120 2.08530 1.93695 1.94385 1.93699 1.88225 1.87887 1.88233 2.10612 2.09423 2.08283 2.09520 2.08546 2.10252 2.09593 2.07344 2.11381 2.10282 2.11273 2.06763 -3.13244 -1.01132 1.05548 0.03133 -3.10978 -3.13644 1.04347 -1.03349 -3.13905 0.00353 1.02448 -1.12194 3.12853 -2.97877 1.15800 -0.87471 -1.34339 2.85970 0.83830 2.66047 0.58037 -1.44103 2.52932 -1.61312 0.45706 -1.45606 0.68469 2.75487 3.13395 -0.00713 0.00157 -3.13952 -3.12956 0.00993 0.00263 -3.14106 -1.26286 0.91935 2.92750 0.91831 3.10052 -1.17451 2.93091 -1.17007 0.83808 1.52426 -2.62396 -0.62495 -2.69118 -0.55621 1.44279 -0.66508 1.46989 -2.81429 1.47455 -2.67372 -0.67155 -0.69437 1.44055 -2.84047 -2.73575 -0.60083 1.40134 -0.62173 1.51471 -2.76054 -2.76369 -0.62725 1.38068 1.49136 -2.65538 -0.64745 -0.67243 -2.82153 1.45484 -2.81997 1.31411 -0.69270 1.45687 -0.69223 -2.69904 3.11278 1.03176 -1.09180 0.93699 -1.14403 3.01559 -1.09013 3.11203 0.98847 -3.13858 1.01797 -1.01185 1.02744 -1.09920 -3.12902 -1.02130 3.13525 1.10543 -3.13451 -1.04682 1.06044 -1.00740 1.08029 -3.09564 1.02132 3.10900 -1.06692 1.04441 -3.14148 -1.04406 -3.11161 -1.01432 1.08311 -1.08313 1.01417 3.11159 3.13809 -0.00227 -0.00149 3.14133 -3.13825 0.00149 0.00121 3.14095 -3.13946 0.00126 0.00120 -3.14126 3.13910 -0.00137 -0.00147 3.14124 0.00028 -3.14043 3.14065 -0.00005 0.00026 3.14076 -3.13946 0.00104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000010 0.008499 0.001968 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.314893e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 15 15 15 15 16 16 16 17 17 18 18 19 19 20 20 20 21 21 22 22 23 24 13 14 17 19 14 6 7 12 14 18 45 8 25 26 9 27 28 10 29 30 11 31 32 11 33 34 35 36 13 37 38 39 40 16 17 41 42 20 43 44 46 47 21 22 23 24 48 49 50 23 51 24 52 53 54 1.4877 1.4107 1.4742 1.405 1.2572 1.4833 1.4902 1.4844 1.3829 1.4247 1.022 1.5463 1.1235 1.1071 1.5469 1.1056 1.1202 1.5495 1.1074 1.1086 1.5538 1.1084 1.1059 1.5517 1.108 1.1097 1.1086 1.1083 1.5343 1.1157 1.1049 1.1049 1.1036 1.5466 1.53 1.107 1.107 1.5438 1.1093 1.1093 1.1108 1.1108 1.4222 1.4163 1.4172 1.4162 1.1061 1.1052 1.1061 1.404 1.0974 1.4125 1.092 1.094 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 17 6 6 7 14 14 18 4 4 4 8 8 25 4 4 4 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 11 11 33 9 9 9 10 10 35 4 4 4 13 13 37 1 1 1 12 12 39 1 1 3 16 16 16 17 17 41 15 15 15 20 20 43 2 2 2 15 15 46 5 5 21 2 2 23 16 16 16 48 48 49 18 18 23 18 18 24 19 19 21 19 19 22 1 2 4 4 4 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 14 19 7 12 12 18 45 45 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 11 33 34 33 34 34 10 35 36 35 36 36 13 37 38 37 38 38 12 39 40 39 40 40 3 5 5 17 41 42 41 42 42 20 43 44 43 44 44 15 46 47 46 47 47 21 22 22 23 24 24 48 49 50 49 50 50 23 51 51 24 52 52 21 53 53 22 54 54 115.1978 117.6434 114.7175 112.6205 112.6882 127.6973 114.9517 117.349 115.0643 111.4656 106.9583 107.6881 108.4724 106.8615 112.975 107.1036 111.3073 108.3181 110.4926 106.3179 114.3087 109.4408 106.5373 110.873 108.569 106.7473 116.0588 108.9291 106.397 108.1732 110.3138 106.5705 115.2467 109.5774 107.9074 108.2204 109.7065 105.7721 115.526 109.5354 107.9668 108.161 109.2 106.0442 109.9108 112.9662 109.1318 109.5237 108.3848 106.7823 106.237 109.0167 109.5898 112.5589 111.0476 108.3406 124.1795 107.8342 127.9863 112.0843 109.927 109.9404 108.9383 108.9297 106.8739 112.3831 109.496 109.5152 109.4421 109.4341 106.3906 107.1886 109.5782 109.6209 110.9749 110.936 108.5267 117.5455 123.2243 119.2301 115.5478 124.9768 119.4754 110.9795 111.3731 110.981 107.8449 107.652 107.8497 120.6729 119.9921 119.335 120.0472 119.4906 120.4622 120.0898 118.8006 121.1096 120.4845 121.0534 118.462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 14 14 14 13 13 19 19 19 17 17 7 7 7 12 12 12 6 6 6 12 12 12 6 6 6 7 7 7 18 18 45 45 14 14 45 45 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 4 4 4 37 37 37 38 38 38 17 17 17 41 41 41 42 42 42 16 16 16 41 41 41 42 42 42 15 15 15 43 43 43 44 44 44 5 5 22 22 5 5 21 21 2 2 24 24 2 2 23 23 18 18 51 51 18 18 52 1 1 1 1 1 2 2 2 2 2 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 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 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 13 13 13 14 14 17 17 17 19 19 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 14 14 14 14 18 18 18 18 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 12 39 40 3 5 15 46 47 23 24 8 25 26 8 25 26 9 27 28 9 27 28 13 37 38 13 37 38 1 3 1 3 21 22 21 22 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 11 33 34 11 33 34 11 33 34 10 35 36 10 35 36 10 35 36 9 35 36 9 35 36 9 35 36 1 39 40 1 39 40 1 39 40 20 43 44 20 43 44 20 43 44 2 46 47 2 46 47 2 46 47 48 49 50 48 49 50 48 49 50 23 51 23 51 24 52 24 52 21 53 21 53 22 54 22 54 19 53 19 53 19 54 19 -179.4 -57.8658 60.5544 1.823 -178.1535 -179.6687 59.8204 -59.1804 -179.8932 0.1583 58.7158 -64.2623 179.2662 -170.6058 66.4161 -50.0554 -77.0128 163.8027 47.9823 152.3417 33.1572 -82.6632 144.8775 -92.4702 26.1457 -83.4259 39.2264 157.8423 179.5609 -0.4144 0.0952 -179.8801 -179.3051 0.5734 0.1495 -179.9721 -72.3236 52.708 167.7674 52.6484 177.68 -67.2605 167.9592 -67.0092 48.0502 87.2951 -150.379 -35.8474 -154.225 -31.8991 82.6325 -38.1408 84.1851 -161.2833 84.4871 -153.1954 -38.481 -39.7838 82.5337 -162.7519 -156.7475 -34.43 80.2844 -35.5331 86.8744 -158.0792 -158.2567 -35.8493 79.1972 85.5377 -152.0549 -37.0084 -38.5985 -161.7347 83.2896 -161.6402 75.2236 -39.7521 83.4073 -39.7289 -154.7046 178.3758 59.1352 -62.53 53.7132 -65.5275 172.8074 -62.4339 178.3255 56.6603 -179.8524 58.2993 -58.0006 58.8392 -63.0091 -179.309 -58.5456 179.6061 63.3062 -179.617 -59.9975 60.734 -57.7414 61.8781 -177.3904 58.4965 178.116 -61.1525 59.8462 -179.988 -59.8152 -178.2748 -58.109 62.0638 -62.0516 58.1141 178.2869 179.7948 -0.1345 -0.0887 179.982 -179.8075 0.0903 0.069 179.9668 -179.8837 0.0701 0.0678 -179.9784 179.8594 -0.0787 -0.0872 179.9746 0.0201 -179.9326 179.9499 -0.0029 0.0185 179.9582 -179.8783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.21489999999983 AuxInfo=1/0/N:20,16,15,10,11,8,9,21,22,23,24,6,7,12,17,13,18,19,14,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:8.3,9.3,10.3,11.3,17.3,18.3,19.3,22.1/rA:54OOO1NNCCCCCCCCC3CCCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8;s9s10;s4;s1s12;s1s3s5;;s15;s2s15;s5;s2;s16;s18;s18;s19s21;s19s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s5;s17;s17;s20;s20;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8388631 0.0472551 0.0454792 -10.04452 -9.95052 -9.94473 -9.94156 -9.94085 -9.91470 -9.90958 -9.90798 -9.90563 -9.89912 -9.89397 -9.89084 -9.89043 -9.88674 -9.88313 -9.88014 -9.87835 -9.87798 -9.87794 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0.01890 -0.43471 0.54706 2.38569 0.47689 0.43366 0.06865 0.91364 -0.39930 -1.12898 -0.57652 0.11025 1.62694 0.33175 0.08238 -0.24420 2.44612 1.41637 0.06868 -0.02528 0.34519 -0.12282 0.20590 -0.07810 -0.05191 -0.00500 0.00292 -0.02263 -0.13269 -0.00031 0.08966 -0.09370 -0.00805 -0.00531 -0.01353 0.00081 0.00091 0.00503 0.00192 0.00317 0.01933 -0.06130 -0.05499 0.00352 -0.00396 0.00426 -0.01268 -0.00002 0.00008 0.00004 0.00001 0.00000 -0.00007 -0.00043 0.00008 -0.00019 -0.00004 -0.00001 -0.00001 -0.00001 -0.00010 -0.00003 -0.00006 -0.00025 -0.00004 -0.00013 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00012 0.00627 -0.00025 0.00260 0.00048 0.03186 0.00010 0.00583 -0.02059 0.00642 0.06941 -0.02039 -0.02418 -0.01295 0.00108 0.03464 0.07243 0.02742 -0.04256 -0.00589 0.02117 -0.01290 0.06891 0.01092 0.07911 0.05120 0.00472 0.00615 -0.02130 0.03935 0.03274 0.02852 0.00410 -0.13602 0.07138 0.06914 -0.00633 -0.04739 -0.03099 -0.05063 0.04142 0.01081 0.00140 -0.00285 -0.09112 0.01457 0.00152 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0.01262 0.01014 0.04691 0.00074 0.03721 -0.02484 -0.05886 -0.04093 -0.05909 0.01701 0.00310 0.04205 -0.04704 -0.07515 0.03806 0.00620 0.09529 0.05131 -0.05891 0.04266 -0.00712 0.00984 -0.02992 -0.00325 0.01051 0.02206 -0.04121 0.03734 -0.07206 -0.02780 -0.03161 -0.01564 0.01263 0.02489 -0.25080 -0.09570 0.03200 -0.03715 0.12907 -0.03453 -0.02628 0.07746 0.16943 0.01086 -0.00457 -0.00660 0.01217 -0.00282 0.01780 -0.10003 -0.01862 -0.05961 0.04257 0.38372 -0.17212 0.13755 0.01544 -0.01700 0.18871 -0.12755 0.01845 -0.08664 -0.05090 0.00847 0.02834 -0.23826 0.01671 0.11973 0.07569 0.20697 0.11307 0.17973 -0.27117 0.01732 -1.10800 -0.08046 0.25168 -0.02206 -0.02104 0.13798 -0.45563 -0.64453 -0.11755 0.01338 -0.16340 0.08776 -0.18427 0.01879 -0.00060 0.00115 0.00826 0.00377 0.01395 0.00082 0.00519 -0.00468 0.00010 0.00092 -0.00027 -0.00126 0.00014 0.00257 0.00014 -0.00067 -0.00376 0.01455 -0.00078 0.00035 0.00075 -0.00295 -0.00502 -0.00009 -0.00043 -0.00039 0.00063 0.00000 0.00019 0.00306 -0.00162 0.00215 -0.00005 0.00002 0.00000 0.00006 -0.00105 -0.00109 0.00172 0.00108 0.00029 0.00048 0.00002 0.00001 0.00002 -0.00002 0.00044 0.00388 0.01227 -0.00298 -0.00893 -0.00110 0.00419 -0.00668 -0.00364 0.00058 -0.00016 -0.01580 0.00577 0.00633 0.00470 -0.00107 -0.00598 -0.01185 -0.00387 0.00070 -0.00498 0.02083 0.01158 -0.00613 0.00370 0.02713 0.00059 0.00187 0.01218 -0.00766 0.01998 0.01995 0.02297 -0.00393 -0.09136 0.03986 0.07040 -0.01219 -0.01305 -0.03385 -0.05407 0.03860 0.01016 0.00459 -0.00336 -0.07482 0.01228 0.00095 -0.11959 0.07176 0.00525 -0.03189 0.05362 -0.00122 -0.03207 0.01802 -0.00137 -0.00851 -0.00059 -0.01638 0.00033 -0.00097 -0.00148 -0.00649 -0.01365 0.01470 -0.00275 0.00275 0.03555 0.02417 -0.04204 0.05136 -0.16343 -0.36612 -0.12642 0.05543 -0.18214 -0.06437 -0.33971 -0.09808 0.01776 0.02273 0.09477 0.03920 0.28690 0.09553 0.14237 0.42965 0.31734 0.06323 0.06745 0.02582 -0.08557 0.38400 0.16502 -0.37355 -0.01763 0.06111 0.09948 -0.25586 -0.03375 -0.11448 0.32603 -0.00459 0.25078 -0.00585 0.05184 -0.01169 -0.03436 0.01756 -0.13042 0.53801 0.04083 0.33142 -0.04546 0.06898 0.11144 -0.12215 -0.45164 0.13778 0.09235 -0.31098 -0.16590 -0.19881 0.21089 -0.08542 0.15168 -0.81003 -0.31078 0.60631 0.01424 0.86447 0.36564 -0.18105 -0.03594 -0.39137 -0.44923 -0.41182 -0.24816 0.83050 -1.06361 -0.72527 0.52139 0.07729 -1.79850 0.06242 0.56872 0.11856 0.55414 0.22945 -0.62333 0.50285 -0.45200 -0.45746 0.20460 0.61748 -0.48277 -0.56710 0.26269 0.67277 0.18573 -0.29859 -0.07195 -0.06228 0.11114 -0.20161 0.53721 0.47765 0.02246 -0.07992 0.86579 -0.10583 -0.31428 -0.33385 -0.68224 0.62121 0.00604 0.49420 0.26857 0.21634 -0.52037 2.50946 2.00718 0.84812 -0.69270 0.49343 0.92236 -0.61690 1.35173 -0.31913 -0.57388 0.70239 0.14878 -0.35568 0.08176 0.89171 -0.38684 0.12754 0.48648 0.29483 0.07595 0.07153 -0.40231 0.42706 -0.58555 -0.10713 0.12188 0.38190 -0.14595 -0.14190 -0.03543 0.17997 -0.31247 -0.01160 -0.08888 0.26368 0.81751 1.45866 -0.04219 -1.15971 0.34858 -0.29200 0.27507 0.10684 -0.41943 0.97107 0.22838 0.48785 0.22265 -0.31738 0.30179 1.76560 0.52523 -0.10408 -0.29677 -0.79726 -0.49797 -0.39913 0.78358 -0.21187 3.10651 0.20934 -1.29039 -0.17678 0.04467 -0.28272 2.00106 2.00637 0.29758 -0.06317 0.91105 -0.19670 0.76362 -0.05068 0.00471 -0.00650 -0.07594 -0.02611 -0.13466 -0.01138 -0.08143 0.09338 -0.00521 -0.01501 -0.00897 -0.01284 -0.00212 0.00792 0.00013 0.00853 0.05081 -0.06953 -0.03761 0.00063 0.01754 0.01819 0.01705 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 1 -0.9532 0.3307 -1.9512 2.1966 -122.5634 -140.0891 -146.3577 -11.1145 2.7967 -3.0279 13.7733 -3.7523 -10.0210 -11.1145 2.7967 -3.0279 -5.7758 39.6690 7.5830 6.5033 -55.6663 1.6652 8.7278 9.6816 -9.4459 -21.7947 -27728.6761 -1539.5476 -430.2924 -378.5332 81.3537 125.1579 -27.1197 15.0802 -3.2796 -5025.7871 -4884.3793 -323.8621 -52.9931 -32.2212 32.9727 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:20,16,15,10,11,8,9,21,22,23,24,6,7,12,17,13,18,19,14,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:8.3,9.3,10.3,11.3,17.3,18.3,19.3,22.1/rA:54OOO1NNCCCCCCCCC3CCCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8;s9s10;s4;s1s12;s1s3s5;;s15;s2s15;s5;s2;s16;s18;s18;s19s21;s19s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s5;s17;s17;s20;s20;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9864767 0.0440937 0.0428755 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= 267 267 267 267 267 MxSgAt= 54 MxSgA2= 54. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 104790 LenC2= 13606 LenP2D= 41711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.31D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 264 264 264 264 264 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1075.20680472862 -1075.24552590809 -0.038721179475 -1075.59631915172 -0.350793243626 -1075.49441924054 0.101899911174 -1075.73280295102 -0.238383710478 -1075.75044743314 -0.017644482119 -1075.75127266009 -0.000825226951 -1075.75136093993 -0.000088279834 -1075.75136966046 -0.000008720537 -1075.75164637917 -0.000276718703 -1075.75164946240 -0.000003083230 -1075.75164837639 0.000001086005 -1075.75165048556 -0.000002109165 -1075.75165053926 -0.000000053702 -1075.75165054382 -0.000000004556 -1075.75165054434 -0.000000000521 -1075.75165054433 0.000000000010 -1075.75165054437 -0.000000000044 -1075.75165054 18 1.071987135984e+03 -6.328895655660e+03 2.270439807783e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292258 IEndB= 292258 NGot= 939524096 MDV= 939338779 LenX= 939338779 LenY= 939248338 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. -3.75024184e-01 1.30126606e-01 -7.67655971e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006282733 0.033059205 -0.020963010 0.024127306 0.025184226 -0.010412529 0.006615577 -0.040911039 0.026426774 0.008295879 0.003911592 0.003994076 -0.003046540 0.010256949 -0.006868593 -0.004205089 0.000329970 0.016621555 -0.001428911 -0.012981468 0.008812270 -0.001007905 0.004462632 -0.005248413 -0.000831031 -0.005374593 0.000582469 -0.007476622 -0.001393165 0.000851772 -0.007004767 -0.010068976 -0.002947428 0.008878947 0.007066051 0.005764430 -0.016549475 -0.014930167 0.009466231 0.010929733 0.025825608 -0.016025114 -0.001153871 0.004263955 0.002595955 -0.000220245 0.002458113 -0.000085130 0.016238173 -0.013887369 0.000984251 -0.020930332 -0.010610905 0.005600414 -0.008852280 -0.005198547 0.004228478 0.004323990 -0.004028281 -0.000487374 0.002009649 0.009023142 -0.004475153 0.011451286 -0.015042779 0.010316154 0.003464637 0.011838257 -0.005635390 -0.011528837 -0.004498169 0.003331775 -0.005473223 0.005307586 -0.013229131 0.006202470 0.004465138 0.002719551 0.008977705 0.003381646 0.000551518 -0.006622292 0.003598306 -0.012315783 0.003198486 -0.003131930 0.005106827 -0.002837430 0.006672472 0.001810338 0.001920863 -0.006308615 -0.002937384 0.004993050 0.004172508 0.003853051 -0.007448667 -0.000287475 -0.000335574 0.001634992 0.005419224 -0.005627934 -0.002552801 -0.003577695 -0.006296883 -0.003519028 -0.003941501 0.004931040 0.002880492 -0.000064935 -0.012866495 -0.003823682 0.003761028 0.003730501 -0.001712494 -0.008595767 0.000293299 -0.002597249 -0.003166015 0.005095782 -0.001437719 0.001171686 -0.006500253 0.004036831 0.003746858 0.004147189 -0.005757712 -0.005411775 -0.002681497 -0.001083060 -0.003032049 0.007587896 -0.005231491 0.002258968 -0.001609060 -0.007619711 -0.004030315 -0.001807184 -0.000304740 -0.005885766 0.008185890 0.004975122 0.004482006 0.002543267 0.005015098 -0.005907248 -0.000634105 0.000815571 0.002109834 -0.006763992 -0.002979265 0.004976981 -0.003440936 -0.011145398 0.000001882 -0.000409993 0.005128926 0.002159220 -0.001394134 0.003984347 -0.003098502 0.001865716 0.040911039 0.008808441 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1075.77596345584 -1075.77641470268 -0.000451246840 -1075.77641407842 0.000000624262 -1075.77663121039 -0.000217131964 -1075.77663298746 -0.000001777073 -1075.77663180770 0.000001179763 -1075.77663381640 -0.000002008705 -1075.77663386414 -0.000000047740 -1075.77663386499 -0.000000000845 -1075.77663386511 -0.000000000127 -1075.77663386514 -0.000000000026 -1075.77663387 11 1.070344421230e+03 -6.255539558249e+03 2.234877208700e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292258 IEndB= 292258 NGot= 939524096 MDV= 939338779 LenX= 939338779 LenY= 939248338 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.796181 -18.783465 -18.746285 -14.042571 -13.985802 -10.044554 -9.957112 -9.949956 -9.949254 -9.945713 -9.921296 -9.915599 -9.914258 -9.910200 -9.903474 -9.903314 -9.899840 -9.898157 -9.894846 -9.888220 -9.887278 -9.886343 -9.884604 -9.883824 -1.004433 -0.959296 -0.923756 -0.868451 -0.834839 -0.770834 -0.725926 -0.721213 -0.692648 -0.688394 -0.679852 -0.671522 -0.647559 -0.610892 -0.592276 -0.583099 -0.578533 -0.552586 -0.535921 -0.525076 -0.515683 -0.505306 -0.494372 -0.488543 -0.476002 -0.460599 -0.437027 -0.435826 -0.428415 -0.415379 -0.411534 -0.403152 -0.397878 -0.397177 -0.390917 -0.383832 -0.383542 -0.378616 -0.371017 -0.369326 -0.360143 -0.355647 -0.350650 -0.344662 -0.343159 -0.332780 -0.327628 -0.320051 -0.319652 -0.308717 -0.304870 -0.301239 -0.298579 -0.294343 -0.292804 -0.287396 -0.283087 -0.274344 -0.272436 -0.266169 -0.262830 -0.246778 -0.239507 -0.225998 -0.225356 -0.173698 -0.160143 -0.037432 -0.032525 0.014625 0.045989 0.053638 0.068488 0.081003 0.083255 0.085540 0.086818 0.099333 0.101174 0.105953 0.108016 0.112046 0.113809 0.119872 0.127207 0.129387 0.132411 0.136045 0.140601 0.143699 0.145765 0.149575 0.154931 0.155590 0.159321 0.165227 0.167914 0.169075 0.172203 0.174925 0.175771 0.184036 0.187415 0.190083 0.192283 0.195705 0.197209 0.202080 0.213637 0.218773 0.219108 0.225172 0.234000 0.235946 0.236686 0.240813 0.242134 0.248614 0.253726 0.262220 0.263818 0.267934 0.269982 0.280243 0.282177 0.287068 0.294060 0.294812 0.298931 0.301764 0.305459 0.310101 0.313048 0.317234 0.318413 0.321489 0.327308 0.332208 0.336852 0.342860 0.350275 0.355967 0.358015 0.363644 0.364581 0.371759 0.377983 0.379949 0.391039 0.392362 0.394406 0.397313 0.403709 0.409450 0.413926 0.419808 0.428300 0.436103 0.438965 0.445306 0.455005 0.456470 0.459303 0.468901 0.475764 0.477375 0.486085 0.491136 0.499617 0.511533 0.518657 0.519591 0.524953 0.541793 0.554951 0.578877 0.582717 0.599944 0.602120 0.616901 0.626008 0.651896 0.665661 0.694825 0.705637 0.725453 0.737046 0.742733 0.785400 0.796790 0.815266 0.830915 0.835817 0.843874 0.848725 0.860766 0.866213 0.875854 0.893127 0.910955 0.913527 0.922593 0.931634 0.945241 0.947069 0.955045 0.966443 0.968216 0.977206 0.983377 0.990670 0.997113 1.007757 1.014655 1.020524 1.041662 1.050414 1.075212 1.078327 1.083845 1.093995 1.100406 1.104396 1.117543 1.119184 1.131794 1.133712 1.140703 1.151337 1.156145 1.161742 1.177867 1.191762 1.198697 1.203212 1.220336 1.236631 1.246687 1.272025 1.305464 1.312239 1.359853 1.385363 1.401935 1.427177 1.457764 1.487471 1.524934 1.599985 1.683660 1.735221 1.819374 22.289604 22.390675 22.470129 22.490574 22.521177 22.547168 22.564329 22.574435 22.577909 22.595583 22.628924 22.638235 22.638820 22.652441 22.666916 22.670913 22.705935 22.717858 22.782466 31.499473 31.544619 41.519919 41.542121 41.574813 29.116280 29.116083 29.117483 22.044565 22.049458 15.958907 15.956832 15.956990 15.958813 15.958508 15.957494 15.958808 15.958537 15.954949 15.954469 15.954716 15.954208 15.959162 15.957087 15.957862 15.958583 15.958746 15.957727 15.957795 2.407811 2.524417 2.767048 2.041766 1.718721 1.587500 1.421015 1.369307 1.610818 1.440433 1.591069 1.624032 1.627470 1.601170 1.422763 1.564736 1.566078 1.561584 1.605605 1.298227 1.569194 1.309867 1.422432 1.335161 1.475272 1.738882 1.113540 0.932018 1.202401 1.495880 1.228337 1.133625 1.248978 1.464651 1.036533 1.583869 1.207049 1.237227 1.260449 1.378909 1.568435 1.176538 1.375676 1.197675 1.373958 1.194527 1.131732 1.513596 1.173336 1.711350 1.385317 1.356215 1.371278 1.302872 1.406257 1.422610 1.125920 2.017313 1.335257 1.302637 1.159969 2.224390 1.851153 1.168538 2.456342 1.809207 1.700208 1.412457 1.946005 2.176240 2.122095 1.950889 1.439330 1.207236 1.099667 1.046336 1.092788 1.177541 1.181064 1.074655 1.128398 1.830874 1.323441 1.339492 1.174554 1.263642 1.340199 1.349157 1.476677 1.374825 1.466321 1.300704 1.451964 1.413963 1.384842 1.595305 1.294401 1.319725 1.371216 1.553655 0.834395 1.271913 1.630652 1.171379 1.227808 1.385865 1.404878 1.483594 1.253213 1.400286 1.710522 1.287580 1.352860 1.544196 1.653072 1.238264 1.673190 1.566484 1.375792 1.632510 1.298856 1.720399 1.579794 1.264136 1.828533 1.285781 1.347819 1.536540 1.289970 1.226867 1.490942 1.655016 1.575685 1.431949 1.373498 1.475967 1.598013 1.406756 1.610619 1.803066 1.602933 1.430688 1.584585 1.942967 1.706514 1.608013 1.735162 1.506411 1.843914 1.603940 2.168268 2.155658 1.858416 1.928407 1.888567 2.110178 2.192837 2.257279 2.500546 2.051804 2.529765 2.226756 2.081901 1.412623 2.257649 2.222428 2.260809 2.375467 2.428432 2.040427 1.650424 2.376416 2.646400 2.018128 2.089813 1.837949 2.045456 1.980234 2.414731 2.317594 2.936265 2.087375 2.853486 2.036539 1.896959 2.350731 2.599454 2.140134 2.399609 2.669023 2.493851 2.795378 2.767646 2.812052 2.810501 2.963669 2.828698 2.843874 2.755973 2.867108 2.831361 2.818447 2.852827 2.911973 2.938707 2.842379 3.003183 2.962817 2.913160 2.963688 3.066359 2.989361 2.956741 2.842585 2.421161 2.824393 3.037825 2.588268 2.567450 2.652619 2.656670 2.636838 2.666935 2.689628 2.605133 2.601687 2.680691 2.663701 2.651343 2.703433 2.691548 2.658826 2.862148 2.793063 2.714202 2.923189 2.851791 2.682506 3.017448 2.749503 2.691658 2.943601 3.004065 3.071141 2.893938 3.382839 3.241133 3.178843 3.651907 4.992698 5.268907 5.354960 57.408163 57.395116 57.414227 57.411367 57.410301 57.407268 57.405785 57.406575 57.407807 57.397196 57.392266 57.391771 57.388846 57.386431 57.374519 57.388592 57.373120 57.397636 57.383367 80.072498 80.072273 105.848223 105.843641 105.841368 1.070344421230D+03 PT8724.300S 2017-05-11T23:59:53.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 1.13222 0.85947 0.93939 0.86672 0.98496 1.22649 1.26746 0.14457 0.41175 0.44607 1.13218 0.85950 0.93511 0.88703 1.06067 1.09990 1.32348 0.23042 0.26115 0.45600 1.13244 0.85926 0.97006 0.84092 1.29781 1.05576 1.06148 0.42672 0.26619 0.34398 1.15939 0.83084 0.83373 0.75063 0.90774 0.94369 1.17267 0.04365 0.06518 0.34122 1.15905 0.83120 0.81896 0.73012 0.97108 1.04615 1.13254 0.12855 0.25610 0.38962 1.17431 0.81417 0.73524 0.60329 0.84366 0.86719 0.93656 0.06481 0.16210 0.18004 1.17428 0.81416 0.73341 0.61938 0.94026 0.84314 0.87458 0.14445 0.06810 0.15905 1.17425 0.81418 0.72505 0.61685 0.87749 0.90439 0.89952 0.09496 0.12556 0.16026 1.17425 0.81419 0.72615 0.61118 0.86629 0.89483 0.91945 0.07365 0.13405 0.20777 1.17426 0.81423 0.72632 0.59924 0.90946 0.87310 0.89645 0.17554 0.08046 0.16847 1.17426 0.81423 0.72705 0.58553 0.87493 0.88095 0.92078 0.09967 0.12721 0.21239 1.17426 0.81412 0.73247 0.62361 0.82685 0.90080 0.93612 0.02918 0.14387 0.20859 1.17434 0.81411 0.75037 0.59103 0.76252 0.89770 0.95962 0.01282 0.12733 0.18997 1.17439 0.81432 0.79746 0.11456 0.83445 0.85498 0.82595 0.10376 0.11213 0.13284 1.17425 0.81417 0.72713 0.60034 0.87076 0.88973 0.92308 0.07495 0.11641 0.19436 1.17424 0.81430 0.72566 0.58720 0.88104 0.87975 0.91898 0.07543 0.12324 0.17047 1.17434 0.81413 0.74630 0.60861 0.91152 0.74148 0.96374 0.09365 0.06226 0.19104 1.17431 0.81407 0.76417 0.27588 0.81190 0.92439 0.87243 -0.10459 -0.09811 0.07222 1.17435 0.81400 0.77618 0.25601 0.78179 0.93302 0.86387 -0.00775 -0.02292 0.07851 1.17422 0.81434 0.72682 0.67113 0.88094 0.92583 0.91695 0.14259 0.22617 0.21360 1.17429 0.81410 0.74650 0.53068 0.92459 0.88884 0.83889 0.12242 0.17256 0.22761 1.17429 0.81399 0.74818 0.55924 0.94115 0.89185 0.81993 0.06615 0.15377 0.19753 1.17431 0.81410 0.74895 0.52923 0.92861 0.89377 0.82512 0.06923 0.17522 0.20909 1.17428 0.81403 0.74752 0.53425 0.93137 0.89589 0.83001 0.01958 0.19387 0.23910 0.52129 0.30323 0.52172 0.26068 0.52377 0.27154 0.52036 0.28553 0.51570 0.27133 0.51862 0.28787 0.51927 0.28451 0.51529 0.25688 0.52019 0.27149 0.52005 0.28001 0.52086 0.27671 0.52044 0.26944 0.51953 0.27723 0.51809 0.25520 0.52107 0.25643 0.51553 0.24624 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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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 1.13236 0.85936 0.94584 0.89635 0.96612 1.19436 1.26359 0.18081 0.41639 0.46235 1.13233 0.85935 0.94401 0.90942 1.01382 1.13950 1.27617 0.23318 0.32206 0.43640 1.13252 0.85920 0.97312 0.85614 1.28913 1.03294 1.06301 0.43785 0.25689 0.37463 1.15938 0.83093 0.82807 0.74677 0.90878 0.99383 1.11145 0.06750 0.15254 0.28178 1.15907 0.83120 0.81954 0.73725 0.96612 1.02361 1.14894 0.12932 0.22743 0.41851 1.17438 0.81421 0.73454 0.61738 0.85417 0.85222 0.91032 0.09466 0.15515 0.16305 1.17435 0.81419 0.73261 0.63683 0.92529 0.85237 0.84527 0.13847 0.09360 0.14572 1.17430 0.81420 0.72435 0.62837 0.86942 0.90271 0.88397 0.08158 0.13130 0.16374 1.17431 0.81421 0.72580 0.62388 0.86040 0.87923 0.91503 0.07863 0.12705 0.19724 1.17432 0.81425 0.72493 0.62102 0.89419 0.86685 0.88753 0.16094 0.09871 0.15820 1.17433 0.81426 0.72558 0.61052 0.86329 0.86958 0.91308 0.10647 0.12515 0.20230 1.17432 0.81418 0.73235 0.63852 0.81051 0.89043 0.93659 0.02756 0.13776 0.21882 1.17446 0.81408 0.75234 0.60966 0.72883 0.89060 0.95046 0.01843 0.11806 0.19859 1.17449 0.81432 0.79908 0.14189 0.82076 0.84745 0.80527 0.09658 0.09902 0.14303 1.17428 0.81420 0.72505 0.61944 0.84866 0.89299 0.92476 0.04806 0.13774 0.19659 1.17430 0.81432 0.72385 0.60712 0.85941 0.88064 0.91156 0.05796 0.14184 0.17145 1.17442 0.81414 0.74562 0.62633 0.87694 0.78087 0.92288 0.08216 0.09474 0.17299 1.17436 0.81413 0.76187 0.30921 0.80022 0.92817 0.85216 -0.09745 -0.14822 0.12544 1.17444 0.81406 0.77453 0.29934 0.76265 0.93109 0.84372 -0.02695 -0.06007 0.14163 1.17426 0.81437 0.72513 0.68529 0.86403 0.91783 0.91863 0.13410 0.22491 0.22817 1.17434 0.81412 0.74697 0.54698 0.91876 0.89302 0.81491 0.13114 0.15390 0.23951 1.17434 0.81403 0.74727 0.57573 0.92677 0.90013 0.79978 0.06951 0.14003 0.21779 1.17434 0.81411 0.74901 0.54746 0.92268 0.89542 0.80989 0.06489 0.15707 0.22683 1.17431 0.81411 0.74576 0.54131 0.91621 0.90138 0.81921 0.00091 0.16432 0.25734 0.51136 0.32208 0.51810 0.27244 0.51929 0.28037 0.51181 0.30094 0.51142 0.28251 0.51378 0.29729 0.51421 0.29365 0.51162 0.26816 0.51527 0.28215 0.51475 0.29330 0.51574 0.28567 0.51539 0.27991 0.51212 0.28162 0.51520 0.26560 0.51429 0.25956 0.51213 0.24952 0.51142 0.27862 0.51148 0.27871 0.51368 0.29241 0.51367 0.29261 0.49078 0.18334 0.51427 0.28408 0.51430 0.28414 0.51062 0.27712 0.51117 0.27124 0.51063 0.27712 0.51549 0.26135 0.50651 0.19591 0.51207 0.23774 0.51642 0.23622 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.317535 -0.266228 -0.275422 -0.081021 -0.460993 -0.370079 -0.358719 -0.373932 -0.395781 -0.400951 -0.404550 -0.381032 -0.255506 0.258111 -0.381761 -0.342465 -0.291082 0.480100 0.345561 -0.686729 -0.433659 -0.365375 -0.361706 -0.334866 0.166563 0.209454 0.200342 0.187259 0.206078 0.188933 0.192136 0.220219 0.202585 0.191945 0.198587 0.204698 0.206254 0.219204 0.226157 0.238343 0.209959 0.209812 0.193906 0.193722 0.325877 0.201655 0.201553 0.212257 0.217585 0.212248 0.223158 0.297582 0.250193 0.247359 0.00000 -2.43139998e-01 3.53522615e-01 -2.76937039e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6180 0.8986 -0.7039 1.2980 -115.6677 -140.5409 -146.8064 -10.9716 5.5344 -1.5625 18.6706 -6.2025 -12.4681 -10.9716 5.5344 -1.5625 50.9796 68.9729 57.3544 18.5258 -48.7268 41.8804 0.5722 21.7102 7.5378 -15.5119 -29268.4597 -1272.2024 -508.9891 -263.3954 289.2901 257.4728 59.0134 148.1269 83.0917 -5295.8175 -5256.0293 -282.5576 49.0552 20.8465 87.1472 0 -1075.7766339 4.595E-9 2.046E-5 13.8811311,-4.6114329,-9.2696982,-8.1571027,4.1146767,-1.1617172 C01 [X(C19H30N2O3)] -0.24314 0.3535226 -0.276937 @ -0.000003736 0.000019881 0.000026519 0.000022423 0.000043440 -0.000016500 -0.000017684 0.000041861 -0.000010664 0.000025008 -0.000031140 0.000068184 -0.000045787 -0.000056697 0.000018957 -0.000052060 0.000033000 -0.000020481 -0.000033201 -0.000000009 -0.000074276 0.000012013 0.000008163 0.000014571 0.000005693 0.000004056 0.000006013 -0.000003904 0.000018203 0.000007029 0.000011745 -0.000003091 0.000001841 0.000012717 0.000012857 -0.000041352 -0.000038960 -0.000020062 0.000003559 0.000060123 -0.000023090 -0.000019613 -0.000004314 0.000003167 0.000000144 0.000009486 -0.000008211 0.000007395 0.000010786 -0.000074437 0.000039066 0.000055906 0.000050585 -0.000022670 -0.000080128 -0.000001837 0.000000116 -0.000007951 -0.000000548 0.000000153 -0.000011707 -0.000008553 -0.000000172 -0.000005395 -0.000000427 0.000001965 0.000008359 -0.000008733 -0.000006696 0.000018042 -0.000005616 0.000001838 0.000019493 -0.000016516 0.000022198 -0.000001413 -0.000006514 -0.000010310 -0.000010873 0.000002168 0.000012403 0.000022555 -0.000001034 0.000019284 0.000000143 0.000013190 -0.000015237 -0.000002070 -0.000013261 0.000005628 -0.000006550 0.000001402 0.000020771 -0.000014501 0.000004699 -0.000000569 0.000010365 0.000002864 -0.000001961 -0.000004245 -0.000008254 0.000005583 0.000011255 0.000005752 0.000003018 -0.000001132 -0.000002507 -0.000014999 -0.000003899 -0.000002435 0.000024657 0.000010647 -0.000005982 -0.000005768 0.000006355 0.000011054 0.000000177 0.000003430 0.000012374 -0.000013731 -0.000012642 -0.000003033 0.000009669 0.000008279 -0.000012241 -0.000010703 0.000006798 0.000012304 -0.000001091 0.000000515 -0.000003679 -0.000015365 0.000009469 0.000003125 0.000003214 0.000005819 0.000015116 -0.000002222 -0.000001441 0.000015063 -0.000021940 -0.000002797 -0.000009198 -0.000007874 -0.000001301 0.000005814 -0.000004240 -0.000001267 -0.000005092 0.000008233 -0.000003282 -0.000010376 0.000004815 0.000006051 0.000002742 -0.000002615 0.000000133 -0.000010736 0.000004790 -0.000001368 0.000010430 -0.000000744 304.21489999999983 AuxInfo=1/0/N:20,16,15,10,11,8,9,21,22,23,24,6,7,12,17,13,18,19,14,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:8.3,9.3,10.3,11.3,17.3,18.3,19.3,22.1/rA:54OOO1NNCCCCCCCCC3CCCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8;s9s10;s4;s1s12;s1s3s5;;s15;s2s15;s5;s2;s16;s18;s18;s19s21;s19s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s5;s17;s17;s20;s20;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000043331 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C19H30N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.21489999999983 0 1 AuxInfo=1/0/N:20,16,15,10,11,8,9,21,22,23,24,6,7,12,17,13,18,19,14,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:8.3,9.3,10.3,11.3,17.3,18.3,19.3,22.1/rA:54OOO1NNCCCCCCCCC3CCCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8;s9s10;s4;s1s12;s1s3s5;;s15;s2s15;s5;s2;s16;s18;s18;s19s21;s19s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s5;s17;s17;s20;s20;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30672.inp" -scrdir="/scratch/" chk=000043331-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000043331 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000381 0.000076 0.077111 0.023531 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.973151e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1874.5412951349 300 696 300 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C19H30N2O3 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 0 304.21489999999983 AuxInfo=1/0/N:20,16,15,10,11,8,9,21,22,23,24,6,7,12,17,13,18,19,14,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:8.3,9.3,10.3,11.3,17.3,18.3,19.3,22.1/rA:54OOO1NNCCCCCCCCC3CCCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8;s9s10;s4;s1s12;s1s3s5;;s15;s2s15;s5;s2;s16;s18;s18;s19s21;s19s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s5;s17;s17;s20;s20;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9864767 0.0440937 0.0428755 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= 104790 LenC2= 13606 LenP2D= 41711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.31D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 264 264 264 264 264 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1075.26587242930 -1075.24821488241 0.017657546891 -1075.59167533297 -0.343460450558 -1075.50122996146 0.090445371517 -1075.73506910759 -0.233839146133 -1075.77527413219 -0.040205024606 -1075.77624576963 -0.000971637438 -1075.77646773015 -0.000221960514 -1075.77648607257 -0.000018342421 -1075.77660675624 -0.000120683672 -1075.77660807766 -0.000001321418 -1075.77660806893 0.000000008727 -1075.77660972894 -0.000001660006 -1075.77660984332 -0.000000114386 -1075.77660985028 -0.000000006958 -1075.77660985064 -0.000000000354 -1075.77660985064 -0.000000000002 -1075.77660985068 -0.000000000045 -1075.77660985 18 1.070344569786e+03 -6.255539447089e+03 2.234876972318e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292762 IEndB= 292762 NGot= 939524096 MDV= 939338275 LenX= 939338275 LenY= 939247834 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523252 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= 530000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 4.82D+02 1.53D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 1.68D+02 3.09D+00. 162 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 5.78D-01 1.04D-01. 162 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 3.20D-04 1.62D-03. 79 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 3.39D-08 1.79D-05. 8 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 4.13D-12 2.44D-07. 2 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 1.86D-15 4.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 737 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 374.048 -1.491 210.083 -2.799 -6.372 154.278 499.530 4.761 402.929 -5.270 -31.431 258.195 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5214S 2017-05-12T00:21:57.000+02:00 -18.79618 -18.78347 -18.74629 -14.04257 -13.98581 -10.04455 -9.95713 -9.94996 -9.94925 -9.94571 -9.92130 -9.91559 -9.91425 -9.91021 -9.90348 -9.90332 -9.89985 -9.89815 -9.89484 -9.88820 -9.88728 -9.88634 -9.88460 -9.88383 -1.00443 -0.95930 -0.92376 -0.86845 -0.83484 -0.77084 -0.72593 -0.72121 -0.69265 -0.68840 -0.67986 -0.67152 -0.64756 -0.61089 -0.59228 -0.58310 -0.57853 -0.55259 -0.53592 -0.52508 -0.51568 -0.50531 -0.49437 -0.48854 -0.47600 -0.46060 -0.43702 -0.43582 -0.42841 -0.41538 -0.41153 -0.40315 -0.39788 -0.39718 -0.39092 -0.38383 -0.38354 -0.37862 -0.37102 -0.36933 -0.36014 -0.35565 -0.35065 -0.34467 -0.34316 -0.33278 -0.32763 -0.32005 -0.31965 -0.30872 -0.30487 -0.30124 -0.29858 -0.29434 -0.29281 -0.28740 -0.28309 -0.27435 -0.27244 -0.26617 -0.26283 -0.24678 -0.23951 -0.22600 -0.22536 -0.17370 -0.16016 -0.03744 -0.03253 0.01462 0.04599 0.05363 0.06849 0.08101 0.08325 0.08555 0.08682 0.09934 0.10116 0.10596 0.10802 0.11204 0.11380 0.11987 0.12721 0.12939 0.13241 0.13605 0.14061 0.14370 0.14576 0.14958 0.15494 0.15559 0.15933 0.16522 0.16791 0.16908 0.17221 0.17492 0.17577 0.18404 0.18741 0.19009 0.19228 0.19571 0.19721 0.20208 0.21364 0.21876 0.21910 0.22517 0.23402 0.23595 0.23669 0.24081 0.24214 0.24863 0.25373 0.26222 0.26380 0.26795 0.26999 0.28022 0.28218 0.28707 0.29405 0.29481 0.29894 0.30176 0.30547 0.31011 0.31305 0.31724 0.31841 0.32150 0.32731 0.33223 0.33685 0.34286 0.35029 0.35598 0.35804 0.36364 0.36459 0.37175 0.37798 0.37994 0.39105 0.39237 0.39444 0.39731 0.40363 0.40938 0.41391 0.41981 0.42829 0.43609 0.43897 0.44530 0.45501 0.45646 0.45931 0.46889 0.47576 0.47737 0.48609 0.49115 0.49962 0.51153 0.51865 0.51959 0.52496 0.54180 0.55495 0.57888 0.58272 0.59995 0.60211 0.61689 0.62601 0.65192 0.66566 0.69482 0.70563 0.72543 0.73704 0.74276 0.78541 0.79678 0.81523 0.83092 0.83581 0.84387 0.84872 0.86075 0.86620 0.87586 0.89310 0.91095 0.91353 0.92258 0.93163 0.94525 0.94708 0.95506 0.96644 0.96822 0.97720 0.98336 0.99067 0.99711 1.00776 1.01465 1.02053 1.04169 1.05040 1.07521 1.07832 1.08386 1.09400 1.10041 1.10439 1.11754 1.11918 1.13180 1.13371 1.14071 1.15134 1.15615 1.16177 1.17786 1.19178 1.19869 1.20321 1.22033 1.23663 1.24669 1.27202 1.30545 1.31223 1.35987 1.38536 1.40193 1.42717 1.45774 1.48745 1.52494 1.59997 1.68367 1.73522 1.81936 22.28960 22.39068 22.47013 22.49058 22.52118 22.54716 22.56433 22.57444 22.57790 22.59559 22.62891 22.63824 22.63882 22.65244 22.66693 22.67092 22.70594 22.71785 22.78246 31.49948 31.54461 41.51992 41.54212 41.57481 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.317542 -0.266200 -0.275471 -0.080827 -0.461053 -0.370441 -0.358765 -0.373130 -0.395723 -0.401194 -0.404691 -0.381206 -0.255437 0.258217 -0.381688 -0.342397 -0.291085 0.480039 0.345411 -0.686763 -0.433645 -0.365240 -0.361695 -0.334833 0.166626 0.209447 0.200354 0.187272 0.205870 0.188817 0.192141 0.220176 0.202605 0.191971 0.198634 0.204716 0.206294 0.219220 0.226127 0.238327 0.209933 0.209795 0.193892 0.193704 0.325869 0.201655 0.201553 0.212262 0.217583 0.212252 0.223155 0.297529 0.250200 0.247380 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 O O O N N C C C C C C C C C C C C C C C C C C C -0.317542 -0.266200 -0.275471 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