Gaussian 09 GINC-KIMIK2077 CBGUSER 000187814 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 250.18739999999985 0 1 AuxInfo=1/0/N:18,19,20,14,12,10,8,6,4,5,7,9,11,13,15,16,17,3,2,1/E:(2,3)/CRV:17.3,19.1/rA:55OO1NCCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;;s3s15;s1s2s16;s14;s15;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;s19;s19;s20;s20;s20;s18;s18;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14700.inp" -scrdir="/scratch/" chk=000187814.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 000187814 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 16 16 14 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 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 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 1.0078250 1.0078250 0 0 2 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 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 (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 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 12 13 13 14 14 14 15 15 15 15 16 16 18 18 18 19 19 19 20 20 20 13 17 17 16 54 55 5 6 21 22 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 14 37 38 39 40 18 41 42 16 19 20 43 17 44 51 52 53 45 46 47 48 49 50 1.4631 1.3724 1.2087 1.484 1.0196 1.0159 1.5346 1.5347 1.1071 1.107 1.5348 1.107 1.1075 1.5347 1.1072 1.107 1.533 1.1071 1.1073 1.5347 1.1071 1.107 1.5329 1.1169 1.1078 1.5345 1.1071 1.107 1.5252 1.1084 1.1095 1.5352 1.1069 1.1069 1.1045 1.1057 1.5271 1.1076 1.1076 1.5599 1.5292 1.5298 1.12 1.5274 1.128 1.0959 1.0957 1.0959 1.1015 1.096 1.0941 1.1071 1.0959 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 16 16 54 5 5 5 6 6 21 4 4 4 7 7 23 4 4 4 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 9 13 13 35 10 10 10 14 14 37 1 1 1 11 11 39 12 12 12 18 18 41 16 16 16 19 19 20 3 3 3 15 15 17 1 1 2 14 14 14 51 51 52 15 15 15 45 45 46 15 15 15 48 48 49 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 54 55 55 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 11 39 40 39 40 40 18 41 42 41 42 42 19 20 43 20 43 43 15 17 44 17 44 44 2 16 16 51 52 53 52 53 53 45 46 47 46 47 47 48 49 50 49 50 50 118.202 110.9934 110.492 107.5156 111.4172 109.8758 109.9112 109.834 109.8667 105.7821 111.4483 109.8903 109.8772 109.9284 109.8422 105.6947 111.4415 109.8609 109.8958 109.8573 109.8685 105.7606 111.3034 109.8727 109.7963 110.0109 109.94 105.7696 111.4424 109.8741 109.8917 109.8434 109.857 105.7766 111.6435 109.9366 110.2537 109.2472 110.1897 105.3778 111.4403 109.856 109.871 109.8661 109.8731 105.779 112.3886 110.2129 109.753 108.9991 109.3131 105.9654 111.4944 109.9666 109.9573 109.7815 109.7742 105.7046 108.2817 102.048 109.6035 112.6713 113.2234 110.3768 111.7202 109.8597 109.8522 109.7078 109.7031 105.8276 112.0595 109.938 106.7814 111.1739 108.4285 108.2788 115.502 106.7964 107.1734 110.0048 108.5992 108.5487 122.5884 108.2585 129.1458 111.6125 111.1871 111.6051 107.4245 107.3663 107.4164 111.7826 111.3139 112.2301 106.948 107.1585 107.106 111.9381 111.9596 111.3412 106.8958 106.9347 107.4797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 17 17 17 13 13 54 54 54 55 55 55 6 6 6 21 21 21 22 22 22 5 5 5 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 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 9 9 9 35 35 35 36 36 36 10 10 10 37 37 37 38 38 38 12 12 12 41 41 41 42 42 42 19 19 19 20 20 20 43 43 43 16 16 16 20 20 20 43 43 43 16 16 16 19 19 19 43 43 43 3 3 15 15 44 44 1 1 1 1 1 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 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 17 17 16 16 16 16 16 16 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 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 17 17 17 17 17 17 11 39 40 2 16 15 17 44 15 17 44 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 13 35 36 13 35 36 13 35 36 14 37 38 14 37 38 14 37 38 1 39 40 1 39 40 1 39 40 18 41 42 18 41 42 18 41 42 51 52 53 51 52 53 51 52 53 3 17 44 3 17 44 3 17 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 1 2 1 2 1 2 -103.0143 137.9349 20.9371 -3.4356 175.6626 -66.2448 56.4324 172.6049 52.9349 175.6121 -68.2154 -179.9345 57.9533 -57.9406 -57.9729 179.915 64.0211 58.038 -64.0741 -179.968 -179.9307 58.0721 -57.8952 58.0835 -63.9138 -179.8811 -57.8775 -179.8747 64.158 -179.8639 -57.7567 58.1709 -57.7738 64.3335 -179.7389 58.1218 -179.7709 -63.8433 -179.9711 -57.9818 58.0102 -57.9718 64.0175 -179.9905 57.9777 179.967 -64.041 178.7855 57.3737 -58.381 56.7583 -64.6535 179.5917 -59.3327 179.2555 63.5008 -179.9881 58.0077 -57.9647 58.0048 -63.9994 -179.9718 -57.9494 -179.9536 64.074 175.9364 54.1422 -62.1946 -62.2532 175.9527 59.6159 53.0664 -68.7278 174.9354 -179.9891 58.0012 -57.9952 -57.9908 179.9996 64.0031 57.9887 -64.021 179.9826 73.9114 -173.988 -47.8411 -163.6062 -51.5056 74.6413 -48.2075 63.8931 -169.96 179.9991 -58.0066 58.0159 -57.8845 64.1098 -179.8676 57.8994 179.8937 -64.0838 60.0647 179.9991 -60.0817 -62.0169 57.9175 177.8367 -177.8664 -57.932 61.9872 56.2918 -64.6648 176.669 -179.5434 59.5001 -59.1662 -62.2936 176.7499 58.0836 51.6992 171.2294 -68.7342 -71.7738 47.7564 167.7928 169.3055 -71.1643 48.8721 -66.139 53.8762 174.2238 58.5379 178.5532 -61.0992 177.5484 -62.4364 57.9112 125.0783 -55.9015 -108.8712 70.149 9.8261 -171.1537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 310 330 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 55 55 55 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= 18145 NPrTT= 88935 LenC2= 13689 LenP2D= 41299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.17D-03 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 310 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00290 0.00301 0.00307 0.00308 0.00309 0.00312 0.00316 0.00318 0.00340 0.00385 0.00407 0.00428 0.00498 0.00620 0.00639 0.00993 0.01852 0.03066 0.03186 0.03404 0.03405 0.03406 0.03409 0.03418 0.03423 0.03469 0.03492 0.03632 0.04365 0.04417 0.04766 0.04768 0.04768 0.04769 0.04771 0.04776 0.04778 0.04805 0.04808 0.04820 0.04850 0.05046 0.05193 0.05330 0.05473 0.05478 0.05482 0.05521 0.05560 0.05575 0.05791 0.06431 0.06771 0.08336 0.08409 0.08418 0.08428 0.08434 0.08440 0.08445 0.08446 0.08451 0.08634 0.11618 0.12199 0.12256 0.12274 0.12281 0.12286 0.12287 0.12291 0.12295 0.12379 0.12613 0.13845 0.15207 0.15640 0.15873 0.15990 0.15999 0.16003 0.16012 0.16019 0.16030 0.16043 0.16244 0.17428 0.17591 0.18428 0.18804 0.21841 0.21872 0.21904 0.21908 0.21910 0.21912 0.21916 0.21971 0.22220 0.23026 0.23542 0.24149 0.25309 0.26605 0.28531 0.28947 0.28990 0.28993 0.28997 0.29002 0.29012 0.29103 0.29174 0.29400 0.29586 0.29729 0.30083 0.30772 0.30927 0.31556 0.31748 0.32154 0.32657 0.32756 0.32802 0.32825 0.32855 0.32860 0.32868 0.32895 0.32898 0.32904 0.32906 0.32909 0.32912 0.32916 0.32918 0.32918 0.32921 0.32930 0.32932 0.33065 0.33182 0.33341 0.33511 0.33607 0.34136 0.34141 0.34145 0.34172 0.34260 0.34341 0.34687 0.40619 0.43773 0.44732 0.51099 0.86693 RFO step: Lambda=-3.83574279D-08. 1 2 3 0.00208653 0.00000208 0.00000000 0.00000114 0.00000005 0.00000005 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 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 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00032 -0.00037 -0.00036 -0.00041 -0.00046 -0.00045 -0.00033 -0.00038 -0.00037 -0.00007 -0.00010 -0.00009 -0.00003 -0.00007 -0.00006 -0.00006 -0.00009 -0.00008 0.00006 0.00008 0.00004 -0.00002 0.00001 -0.00003 -0.00001 0.00001 -0.00003 -0.00060 -0.00050 -0.00052 -0.00042 -0.00048 -0.00038 2.83451 2.63133 2.37094 2.77714 1.93534 1.93148 2.91996 2.92004 2.09837 2.09828 2.91986 2.09809 2.09771 2.92010 2.09811 2.09816 2.91921 2.09839 2.09868 2.92041 2.09832 2.09827 2.91816 2.09495 2.09544 2.92014 2.09828 2.09834 2.89711 2.09819 2.09377 2.92128 2.09837 2.09841 2.08462 2.08779 2.91780 2.09633 2.09625 2.99027 2.91943 2.92088 2.10196 2.89243 2.09192 2.09116 2.08946 2.09117 2.09022 2.08900 2.08901 2.08732 2.09039 2.08973 2.05532 1.98796 2.00663 1.99933 1.97965 1.90618 1.90769 1.90590 1.90663 1.85355 1.97643 1.90819 1.90768 1.90722 1.90684 1.85344 1.97808 1.90655 1.90728 1.90698 1.90731 1.85350 1.97710 1.90673 1.90557 1.90945 1.90712 1.85381 1.97932 1.90663 1.90741 1.90629 1.90658 1.85339 1.96665 1.90614 1.91401 1.91040 1.90983 1.85335 1.97923 1.90644 1.90685 1.90683 1.90686 1.85343 1.99548 1.90904 1.92095 1.86822 1.90570 1.85892 1.97879 1.90852 1.90820 1.90547 1.90535 1.85331 1.93097 1.81585 1.89004 1.94550 1.95162 1.92450 1.97278 1.90487 1.90469 1.91182 1.91194 1.85395 1.96795 1.96518 1.80979 1.95309 1.88238 1.87533 1.99250 1.86326 1.92319 1.95063 1.85949 1.87188 2.16215 1.94710 2.17393 1.93706 1.94725 1.93698 1.88122 1.87734 1.88116 1.94379 1.92891 1.94276 1.88162 1.87798 1.88633 1.94521 1.94266 1.92742 1.87455 1.88583 1.88578 -1.94192 2.24997 0.20263 0.03120 -3.10645 -1.59132 0.57322 2.60042 0.76582 2.93036 -1.32563 -3.14084 1.01132 -1.01066 -1.01076 3.14139 1.11942 1.01023 -1.12080 3.14041 3.13376 1.00310 -1.01781 1.00353 -1.12713 3.13515 -1.01672 3.13581 1.11490 3.12586 -1.02403 0.99640 -1.02575 1.10754 3.12797 0.99521 3.12851 -1.13425 -3.14004 -1.00936 1.01153 -1.00962 1.12106 -3.14124 1.01154 -3.14096 -1.12007 3.13039 1.00338 -1.02089 0.99862 -1.12840 3.13052 -1.02419 3.13198 1.10771 3.13855 1.00739 -1.01313 1.00768 -1.12348 3.13919 -1.01256 3.13946 1.11895 3.09054 0.99613 -1.04048 -1.06804 3.12073 1.08412 0.95628 -1.13813 3.10844 -3.14038 1.01217 -1.01013 -1.00943 -3.14007 1.12082 1.01131 -1.11934 3.14155 1.20637 -3.06519 -0.90197 -2.95973 -0.94811 1.21511 -0.95399 1.05763 -3.06233 3.14152 -1.00962 1.00945 -1.00933 1.12272 -3.14139 1.00968 -3.14146 -1.12238 1.04384 -3.14099 -1.04277 -1.08430 1.01405 3.11227 -3.11134 -1.01299 1.08523 1.15103 -0.96586 -3.00529 -2.90183 1.26447 -0.77496 -0.88024 -2.99712 1.24663 1.24192 -2.95018 -0.85386 -0.99474 1.09634 -3.09052 -3.05372 -0.96264 1.13368 -1.16033 0.93197 3.02655 1.07781 -3.11307 -1.01850 3.14099 -1.04989 1.04468 2.59848 -0.53913 -1.49458 1.65099 0.53734 -2.60027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.009916 0.002086 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.028440e-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 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 12 13 13 14 14 14 15 15 15 15 16 16 18 18 18 19 19 19 20 20 20 13 17 17 16 54 55 5 6 21 22 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 14 37 38 39 40 18 41 42 16 19 20 43 17 44 51 52 53 45 46 47 48 49 50 1.4999 1.3925 1.2546 1.4695 1.0241 1.0221 1.5452 1.5452 1.1104 1.1104 1.5451 1.1103 1.1101 1.5452 1.1103 1.1103 1.5448 1.1104 1.1106 1.5454 1.1104 1.1104 1.5442 1.1086 1.1089 1.5453 1.1104 1.1104 1.5331 1.1103 1.108 1.5459 1.1104 1.1104 1.1031 1.1048 1.544 1.1093 1.1093 1.5825 1.5449 1.5456 1.1123 1.5306 1.107 1.1066 1.1057 1.1066 1.1061 1.1055 1.1055 1.1046 1.1062 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 16 16 54 5 5 5 6 6 21 4 4 4 7 7 23 4 4 4 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 9 13 13 35 10 10 10 14 14 37 1 1 1 11 11 39 12 12 12 18 18 41 16 16 16 19 19 20 3 3 3 15 15 17 1 1 2 14 14 14 51 51 52 15 15 15 45 45 46 15 15 15 48 48 49 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 54 55 55 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 11 39 40 39 40 40 18 41 42 41 42 42 19 20 43 20 43 43 15 17 44 17 44 44 2 16 16 51 52 53 52 53 53 45 46 47 46 47 47 48 49 50 49 50 50 117.7542 113.9123 114.9882 114.5681 113.4247 109.2146 109.3038 109.2 109.2432 106.201 113.2391 109.3336 109.3007 109.2766 109.2543 106.194 113.3337 109.2377 109.2806 109.2607 109.2823 106.1977 113.2799 109.2482 109.1802 109.4047 109.2686 106.2156 113.4056 109.2406 109.2875 109.2226 109.2398 106.1918 112.6779 109.2173 109.6637 109.4593 109.4259 106.188 113.3996 109.2314 109.2556 109.253 109.2555 106.1934 114.3363 109.3814 110.0603 107.0372 109.19 106.5074 113.3747 109.3508 109.3311 109.1762 109.1691 106.1872 110.6429 104.0431 108.2871 111.467 111.8157 110.2672 113.0305 109.1415 109.1309 109.5393 109.5461 106.2236 112.7573 112.5945 103.6925 111.908 107.8515 107.4456 114.1582 106.7569 110.1962 111.7636 106.5377 107.2526 123.8747 111.5648 124.5601 110.9854 111.5683 110.9804 107.7865 107.5639 107.783 111.3706 110.52 111.3092 107.81 107.6011 108.0788 111.4496 111.3056 110.4364 107.404 108.0489 108.0475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 17 17 17 13 13 54 54 54 55 55 55 6 6 6 21 21 21 22 22 22 5 5 5 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 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 9 9 9 35 35 35 36 36 36 10 10 10 37 37 37 38 38 38 12 12 12 41 41 41 42 42 42 19 19 19 20 20 20 43 43 43 16 16 16 20 20 20 43 43 43 16 16 16 19 19 19 43 43 43 3 3 15 15 44 1 1 1 1 1 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 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 13 13 13 17 17 16 16 16 16 16 16 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 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 17 17 17 17 17 11 39 40 2 16 15 17 44 15 17 44 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 13 35 36 13 35 36 13 35 36 14 37 38 14 37 38 14 37 38 1 39 40 1 39 40 1 39 40 18 41 42 18 41 42 18 41 42 51 52 53 51 52 53 51 52 53 3 17 44 3 17 44 3 17 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 1 2 1 2 1 -111.1811 128.994 11.6893 1.7866 -177.9929 -91.1863 32.8311 148.9853 43.921 167.9384 -75.9075 -179.9551 57.9442 -57.9068 -57.9127 179.9865 64.1356 57.8818 -64.219 179.9301 179.5281 57.4529 -58.3376 57.4776 -64.5975 179.6119 -58.275 179.6498 63.8592 179.0725 -58.6964 57.0656 -58.7949 63.4362 179.1982 56.9983 179.2294 -65.0086 -179.9135 -57.836 57.9528 -57.8511 64.2263 -179.9848 57.9532 -179.9694 -64.1805 179.3505 57.4792 -58.5025 57.2066 -64.6647 179.3536 -58.692 179.4368 63.4551 179.8099 57.7043 -58.0636 57.7225 -64.3831 179.849 -58.0299 179.8645 64.0966 177.0441 57.0446 -59.6428 -61.2215 178.7789 62.0915 54.7631 -65.2364 178.0762 -179.9334 57.9895 -57.88 -57.8399 -179.9169 64.2136 57.94 -64.137 179.9935 69.0929 -175.6439 -51.7025 -169.6061 -54.343 69.5985 -54.6881 60.575 -175.4835 179.9878 -57.8553 57.8299 -57.838 64.3189 -179.9959 57.8441 -179.999 -64.3138 59.8075 -179.9656 -59.7465 -62.1262 58.1007 178.3197 -178.2674 -58.0405 62.1786 65.9675 -55.3186 -172.1697 -166.2388 72.4751 -44.376 -50.4147 -171.7008 71.4482 71.161 -169.0271 -48.9171 -56.9926 62.8193 -177.0707 -174.9619 -55.15 64.96 -66.4852 53.3937 173.4061 61.7548 -178.3663 -58.3539 179.9661 -60.155 59.8574 148.9166 -30.8611 -85.6034 94.6189 30.8148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.18739999999985 AuxInfo=1/0/N:18,19,20,14,12,10,8,6,4,5,7,9,11,13,15,16,17,3,2,1/E:(2,3)/CRV:17.3,19.1/rA:55OO1NCCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;;s3s15;s1s2s16;s14;s15;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;s19;s19;s20;s20;s20;s18;s18;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6313905 0.0736109 0.0683781 -9.93650 -9.90701 -9.89536 -9.88470 -9.88378 -9.88142 -9.88106 -9.87998 -9.87927 -9.87911 -9.87880 -9.87870 -9.87850 -9.87455 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-0.03824 0.01397 -0.17744 -0.41537 0.18089 -0.11874 0.13606 0.17316 0.26630 0.02659 0.40759 -0.20674 -0.55080 0.96921 -0.37845 -0.06577 -0.00426 -0.48888 -0.49855 0.21694 -0.33577 0.23971 0.35547 0.16180 0.28292 -0.02365 0.00939 0.44910 -0.02117 0.08032 0.13346 -0.03313 0.31886 0.02182 -0.38738 -0.24298 0.28850 0.28113 -0.04444 0.01814 -0.07549 0.07344 0.09580 -0.00275 -0.14509 -0.22996 0.11407 0.17748 -0.12647 0.02752 -0.08365 -0.15747 0.04609 -0.05077 -0.01289 -0.05723 -0.08177 0.04852 -0.05432 0.07509 0.02726 0.04981 -0.26576 -0.22049 -0.16954 -0.02585 -0.16373 -0.06425 0.13339 -0.17060 0.10309 0.12743 0.08634 -0.02049 0.23379 -0.07593 -0.17806 -0.10656 -0.06052 -0.04699 0.04784 -0.03305 -0.21727 -0.01268 0.05344 0.12323 -0.07525 -0.50714 0.17283 0.24228 0.34676 0.28710 -0.32449 -0.01430 0.02261 -0.10521 0.25786 0.52525 0.08453 0.37232 -0.55221 -0.29086 -1.07992 0.68872 0.21219 -0.58902 -0.83008 0.04728 -0.07826 -0.19211 0.10129 -0.53027 0.49866 0.41811 0.23585 -0.84068 -0.52501 -0.15307 -1.41842 -0.10281 0.60007 0.28242 0.05691 0.06581 0.15739 -0.33603 -0.26244 0.35107 0.60099 0.00406 0.01848 -0.00922 -0.14463 -0.01044 -0.15237 0.06039 0.06848 0.16341 -0.00998 0.01350 -0.18464 -0.01786 -0.02586 -0.11014 -0.00477 0.00313 -0.05512 0.08584 -0.08328 -0.04343 -0.20853 0.04057 -0.09468 0.56827 -0.22387 -0.11681 -0.18445 0.14695 0.25870 -0.23119 0.03025 0.25913 0.24080 -0.08477 -0.06369 -0.00620 -0.00505 -0.06441 0.00563 0.00308 -0.00115 0.01392 0.01434 0.00808 -0.04936 -0.01826 0.02894 -0.01607 0.00520 -0.00929 0.00778 -0.05753 -0.01085 0.02422 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 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 1 -1.4375 0.5624 1.4910 2.1461 -143.8316 -116.8745 -130.1873 8.0347 6.9267 1.7028 -13.5338 13.4233 0.1105 8.0347 6.9267 1.7028 21.9327 -22.5520 28.3672 81.0263 46.6026 30.4852 21.0529 -1.3162 3.1003 0.0556 -19788.6749 -1989.8785 -537.5481 976.3043 56.1781 540.4928 27.8141 -113.0973 16.2144 -3141.2952 -3160.6284 -434.5109 28.1150 -62.3358 198.5076 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:18,19,20,14,12,10,8,6,4,5,7,9,11,13,15,16,17,3,2,1/E:(2,3)/CRV:17.3,19.1/rA:55OO1NCCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;;s3s15;s1s2s16;s14;s15;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;s19;s19;s20;s20;s20;s18;s18;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6122532 0.0681811 0.0642196 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= 253 253 253 253 253 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 18145 NPrTT= 88935 LenC2= 13368 LenP2D= 40284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.19D-03 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 252 252 252 252 252 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -872.220572740808 -872.438228340304 -0.217655599496 -872.677691940292 -0.239463599988 -871.271525795402 1.406166144890 -872.644048629342 -1.372522833940 -872.815674277005 -0.171625647662 -872.816086028893 -0.000411751889 -872.816570491947 -0.000484463054 -872.816595544160 -0.000025052213 -872.816527482991 0.000068061169 -872.816529455736 -0.000001972745 -872.816528704149 0.000000751587 -872.816529709836 -0.000001005686 -872.816529753292 -0.000000043457 -872.816529754543 -0.000000001251 -872.816529754622 -0.000000000079 -872.816529754606 0.000000000015 -872.816529755 17 8.689372768880e+02 -5.151478111311e+03 1.849321287578e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240600 IEndB= 240600 NGot= 402653184 MDV= 402502395 LenX= 402502395 LenY= 402429054 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. -5.65539033e-01 2.21284467e-01 5.86601434e-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 55 8 8 7 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 1 1 0.005028875 -0.001626753 0.016110324 -0.015774250 0.009467243 -0.066548545 -0.004296716 -0.000788102 0.000436367 0.001891846 0.004753978 -0.004425022 -0.001673324 -0.004799401 0.003673654 -0.001882803 -0.004889260 0.004267707 0.002488323 0.004332545 -0.003272397 0.001786130 0.004756705 -0.004427366 0.001098763 0.000720915 0.000565302 -0.001958092 -0.004595494 0.004185129 0.000131885 -0.004670785 -0.000708855 0.000476852 0.004742275 -0.004057742 0.005297752 -0.014462151 0.002809493 -0.001164288 -0.000025787 0.000338986 0.002521850 0.003466775 0.005171200 0.012934539 -0.000427815 0.006004961 0.020670689 0.000734074 0.059698001 -0.004903288 0.003445459 -0.001651678 -0.004171150 0.001246689 -0.007194385 -0.006031384 -0.002117949 0.002794536 -0.000375080 -0.001275360 -0.001564500 0.000405152 0.001265309 0.001671057 0.000428333 0.001292979 0.001695015 -0.000324374 -0.001216343 -0.001213273 -0.000370331 -0.001253147 -0.001493679 0.000421042 0.001307794 0.001617065 0.000262049 0.001260503 0.001863007 -0.000352696 -0.001364831 -0.001499568 -0.000359026 -0.001280507 -0.001564264 0.000412716 0.001251847 0.001655785 -0.005690973 -0.010282049 -0.003847937 -0.000459854 -0.001305775 -0.000266253 -0.000397621 -0.001230751 -0.001579090 0.000387831 0.001329723 0.001577914 -0.000265276 -0.000392638 -0.001863579 0.001490469 -0.000212459 -0.001033661 0.000395377 0.001315688 0.001823623 -0.000439357 -0.001436026 -0.001657346 -0.003535192 -0.003705519 -0.002644125 -0.001665887 -0.000917875 0.000758216 0.001030907 0.000461972 0.000986875 0.000572695 -0.001039076 -0.000882228 -0.000992902 -0.004150911 -0.002598653 -0.006989260 0.003147195 -0.013164289 -0.000421231 -0.001749644 -0.000379429 -0.004032883 0.004280778 0.003201314 0.005936977 0.004453167 -0.002931228 0.003026901 0.006163676 0.002693252 0.003060702 -0.003373490 0.005242309 -0.004028668 0.005490194 0.001517662 0.000559038 0.000648657 0.006872372 -0.005158562 0.004445527 -0.002282647 -0.001587864 -0.006395179 -0.001922324 -0.002014394 -0.002135636 -0.011152042 0.008599032 0.007339047 0.008594977 0.066548545 0.008276991 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -872.835062447214 -872.835086709073 -0.000024261859 -872.835086542415 0.000000166659 -872.835086751866 -0.000000209452 -872.835086765571 -0.000000013704 -872.835086767454 -0.000000001883 -872.835086767476 -0.000000000022 -872.835086767479 -0.000000000003 -872.835086767 8 8.681311069571e+02 -5.082756739426e+03 1.815479676040e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240600 IEndB= 240600 NGot= 402653184 MDV= 402502395 LenX= 402502395 LenY= 402429054 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.803221 -18.758492 -13.966219 -10.024010 -9.951156 -9.938466 -9.908316 -9.901227 -9.890065 -9.888144 -9.885159 -9.884762 -9.884143 -9.883133 -9.882770 -9.882320 -9.882127 -9.880419 -9.879500 -9.876716 -1.003404 -0.927666 -0.803632 -0.734358 -0.723851 -0.713309 -0.706619 -0.685098 -0.658844 -0.633700 -0.613483 -0.610162 -0.583467 -0.553094 -0.530384 -0.518230 -0.513497 -0.506996 -0.504522 -0.490973 -0.460252 -0.432224 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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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|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 1.13236 0.85927 0.94933 0.88969 1.21978 1.01091 1.20865 0.43123 0.15415 0.38862 1.13243 0.85921 0.97067 0.83646 1.05433 1.28503 1.07875 0.35831 0.43211 0.21040 1.15940 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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 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|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 1.13241 0.85925 0.95024 0.90530 1.21164 1.01711 1.18401 0.42673 0.19804 0.37921 1.13252 0.85915 0.97308 0.86218 1.07354 1.25117 1.05449 0.38622 0.44018 0.22649 1.15923 0.83124 0.82363 0.77608 1.11764 1.04624 0.93360 0.43317 0.31648 0.17572 1.17431 0.81421 0.72351 0.61877 0.86189 0.88918 0.90006 0.06023 0.15749 0.18426 1.17431 0.81421 0.72325 0.62097 0.86237 0.88814 0.90138 0.06295 0.15503 0.18447 1.17431 0.81421 0.72346 0.61910 0.86228 0.88843 0.90046 0.06059 0.15777 0.18483 1.17431 0.81420 0.72269 0.62331 0.86145 0.89020 0.90056 0.05303 0.15578 0.17881 1.17431 0.81421 0.72359 0.61838 0.86189 0.88879 0.90005 0.06113 0.15628 0.18304 1.17429 0.81419 0.72290 0.62730 0.86132 0.89164 0.90541 0.04732 0.13876 0.17251 1.17431 0.81422 0.72386 0.61776 0.86251 0.88834 0.90016 0.05524 0.15679 0.17970 1.17429 0.81421 0.72578 0.61471 0.85291 0.89893 0.91213 0.03317 0.16431 0.18593 1.17432 0.81423 0.72488 0.61168 0.86151 0.88798 0.89955 0.05469 0.14822 0.17614 1.17444 0.81410 0.74518 0.65093 0.88392 0.73579 0.95648 0.10714 0.08338 0.17538 1.17431 0.81428 0.72449 0.60692 0.85575 0.89048 0.90238 0.04771 0.16233 0.17809 1.17440 0.81412 0.72895 0.54925 0.86601 0.86491 0.85751 0.05063 0.12645 0.02075 1.17437 0.81405 0.73234 0.59608 0.85927 0.85189 0.87991 0.11203 0.06438 0.09177 1.17467 0.81387 0.80942 0.26300 0.75396 0.83641 0.83347 0.15510 0.05768 0.06993 1.17427 0.81436 0.72497 0.68409 0.87345 0.91422 0.91068 0.15035 0.22761 0.22270 1.17424 0.81431 0.72312 0.70083 0.89193 0.91464 0.90018 0.19147 0.21927 0.17311 1.17425 0.81432 0.72405 0.69756 0.90879 0.91726 0.87965 0.21563 0.20490 0.16460 0.51384 0.29373 0.51393 0.29250 0.51356 0.29248 0.51364 0.29039 0.51382 0.29237 0.51384 0.29258 0.51359 0.29392 0.51366 0.29813 0.51378 0.29458 0.51381 0.29436 0.51504 0.29032 0.51272 0.28094 0.51364 0.29677 0.51365 0.29688 0.51016 0.29217 0.51170 0.27255 0.51355 0.29901 0.51352 0.29898 0.51548 0.25999 0.50767 0.25482 0.51419 0.29107 0.51419 0.29089 0.51618 0.28735 0.51435 0.24498 0.51108 0.26744 0.51079 0.27917 0.50947 0.27194 0.51067 0.26070 0.51080 0.27481 0.51022 0.28231 0.51095 0.27952 0.51143 0.27356 0.51094 0.27943 0.49268 0.20163 0.50219 0.23556 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 O O N 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 H H -0.263949 -0.259049 -0.613028 -0.383905 -0.387067 -0.385446 -0.374336 -0.381679 -0.355644 -0.372890 -0.376367 -0.353190 -0.326733 -0.356737 -0.052975 -0.176094 0.232477 -0.696704 -0.703109 -0.701002 0.192424 0.193573 0.193960 0.195963 0.193812 0.193576 0.192488 0.188215 0.191639 0.191824 0.194632 0.206336 0.189591 0.189468 0.197665 0.215750 0.187446 0.187499 0.224523 0.237512 0.194740 0.194922 0.196472 0.240677 0.221481 0.210037 0.218593 0.228628 0.214398 0.207473 0.209529 0.215013 0.209631 0.305691 0.262244 0.00000 -5.61409116e-01 6.35160492e-02 6.04131287e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4270 0.1614 1.5355 2.1024 -142.7515 -116.3748 -131.3417 5.6593 8.0478 0.7512 -12.5955 13.7812 -1.1857 5.6593 8.0478 0.7512 15.5159 -25.0737 31.2180 82.1146 36.5800 42.8973 13.8365 0.2806 4.4882 -7.2514 -21117.8508 -1891.3007 -674.4705 806.8601 45.3387 495.3446 19.0822 -225.2419 0.3110 -3358.3752 -3445.2474 -440.6405 -3.1265 -102.9086 195.1312 0 -872.8350868 2.791E-9 7.404E-6 -9.3644627,10.2460052,-0.8815425,4.2075299,5.9833738,0.5585197 C01 [X(C17H35N1O2)] -0.5614091 0.063516 0.6041313 @ 0.000019223 0.000018016 0.000003835 0.000015678 0.000012872 0.000003798 0.000036375 -0.000017408 -0.000008475 0.000000310 0.000002725 -0.000002364 0.000000627 -0.000004354 -0.000002950 -0.000002259 -0.000003612 -0.000000577 -0.000000437 -0.000001799 0.000003399 0.000001387 0.000002820 -0.000004741 -0.000003586 -0.000000827 -0.000013549 -0.000001564 -0.000001212 -0.000000480 0.000003104 -0.000009836 0.000014173 0.000000880 0.000005894 -0.000005839 -0.000014021 -0.000009162 -0.000007156 -0.000001912 -0.000000019 -0.000000968 -0.000011430 -0.000000345 0.000016768 -0.000021303 0.000013083 0.000007065 -0.000030488 -0.000023245 0.000007179 0.000001267 0.000005768 -0.000003525 0.000020565 0.000001553 -0.000004718 -0.000020569 -0.000013705 0.000000942 -0.000001237 0.000004246 0.000001077 -0.000000857 0.000000279 -0.000002376 0.000000975 0.000003654 0.000001306 0.000000763 -0.000001845 0.000001272 0.000000582 -0.000000698 0.000000545 0.000002622 0.000002373 0.000000451 -0.000002224 -0.000001086 -0.000000180 0.000000376 0.000002942 0.000002200 -0.000001162 0.000004689 0.000000316 -0.000000584 0.000001693 -0.000002716 -0.000005331 -0.000003474 0.000004652 0.000003530 -0.000001030 0.000002926 0.000000613 0.000000411 -0.000000168 0.000002605 0.000002023 -0.000001473 -0.000002083 0.000002258 -0.000000388 0.000001282 -0.000001172 -0.000002046 -0.000000329 0.000003123 -0.000003230 -0.000001244 0.000004113 -0.000000928 0.000005491 0.000005084 0.000004734 -0.000003277 -0.000002062 0.000002974 0.000002377 0.000001963 -0.000002979 0.000000462 0.000001859 -0.000001459 0.000009556 -0.000006196 -0.000007556 0.000006779 -0.000006924 0.000009090 -0.000006939 -0.000002283 -0.000003126 0.000000100 -0.000003500 0.000004605 0.000000057 -0.000005532 0.000001572 0.000006019 -0.000001970 0.000010208 -0.000006568 -0.000001323 -0.000000042 0.000006749 -0.000000191 -0.000004045 0.000000077 0.000003627 -0.000003207 -0.000002795 0.000004757 -0.000003298 -0.000002224 0.000002208 -0.000002377 -0.000000465 0.000002535 -0.000011673 -0.000005542 0.000008243 0.000003524 250.18739999999985 AuxInfo=1/0/N:18,19,20,14,12,10,8,6,4,5,7,9,11,13,15,16,17,3,2,1/E:(2,3)/CRV:17.3,19.1/rA:55OO1NCCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;;s3s15;s1s2s16;s14;s15;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;s19;s19;s20;s20;s20;s18;s18;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000187814 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C17H35NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:18,19,20,14,12,10,8,6,4,5,7,9,11,13,15,16,17,3,2,1/E:(2,3)/CRV:17.3,19.1/rA:55OO1NCCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;;s3s15;s1s2s16;s14;s15;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;s19;s19;s20;s20;s20;s18;s18;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15670.inp" -scrdir="/scratch/" chk=000187814-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 000187814 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 16 16 14 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 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 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 1.0078250 1.0078250 0 0 2 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 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 (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| 0.000319 0.000048 0.071796 0.023318 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.702935e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1526.3108466080 270 620 270 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F C17H35NO2 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 0 250.18739999999985 AuxInfo=1/0/N:18,19,20,14,12,10,8,6,4,5,7,9,11,13,15,16,17,3,2,1/E:(2,3)/CRV:17.3,19.1/rA:55OO1NCCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;;s3s15;s1s2s16;s14;s15;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;s19;s19;s20;s20;s20;s18;s18;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6122532 0.0681811 0.0642196 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= 18145 NPrTT= 88935 LenC2= 13368 LenP2D= 40284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.19D-03 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 252 252 252 252 252 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -872.249150071981 -872.456658722357 -0.207508650376 -872.624434516469 -0.167775794113 -871.101739809422 1.522694707048 -872.665711116376 -1.563971306955 -872.829882165444 -0.164171049068 -872.833572440205 -0.003690274761 -872.834700698236 -0.001128258031 -872.834768439450 -0.000067741214 -872.834950377981 -0.000181938532 -872.834948500809 0.000001877173 -872.834951637841 -0.000003137032 -872.834952200721 -0.000000562881 -872.834952373837 -0.000000173116 -872.834952378533 -0.000000004696 -872.834952378633 -0.000000000100 -872.834952378677 -0.000000000044 -872.834952379 17 8.681316286574e+02 -5.082757203821e+03 1.815479776177e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 241060 IEndB= 241060 NGot= 402653184 MDV= 402501935 LenX= 402501935 LenY= 402428594 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 402652360 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= 610000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 1.85D+02 3.71D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 5.07D+01 1.49D+00. 165 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 5.43D-02 1.98D-02. 162 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 1.76D-05 2.88D-04. 62 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 8.10D-10 2.37D-06. 3 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 1.98D-14 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 722 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.584 0.849 192.690 3.536 3.877 172.693 286.432 10.178 305.581 -1.729 6.196 320.044 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6476.300S 2017-10-11T18:08:02.000+02:00 -18.80323 -18.75850 -13.96621 -10.02400 -9.95115 -9.93846 -9.90831 -9.90122 -9.89006 -9.88814 -9.88516 -9.88476 -9.88414 -9.88313 -9.88277 -9.88232 -9.88212 -9.88042 -9.87950 -9.87671 -1.00341 -0.92767 -0.80363 -0.73436 -0.72385 -0.71331 -0.70662 -0.68510 -0.65884 -0.63370 -0.61348 -0.61016 -0.58347 -0.55309 -0.53038 -0.51823 -0.51350 -0.50700 -0.50452 -0.49097 -0.46025 -0.43222 -0.42695 -0.42086 -0.41721 -0.40682 -0.39848 -0.39170 -0.38680 -0.38328 -0.37627 -0.37537 -0.36890 -0.36275 -0.35138 -0.35029 -0.34477 -0.33645 -0.32973 -0.32931 -0.32392 -0.32136 -0.30691 -0.30360 -0.30018 -0.29442 -0.29050 -0.28943 -0.28768 -0.28265 -0.28103 -0.27783 -0.27420 -0.27343 -0.27001 -0.26831 -0.25577 -0.24581 -0.22766 -0.17065 -0.04422 0.05203 0.06778 0.07306 0.08401 0.08649 0.09076 0.09358 0.09801 0.10698 0.10834 0.11818 0.11938 0.12289 0.12903 0.13714 0.13826 0.14082 0.14322 0.14711 0.14859 0.15101 0.15382 0.15602 0.15890 0.16827 0.16973 0.17299 0.17755 0.17851 0.18046 0.18166 0.18499 0.18752 0.19023 0.19242 0.19925 0.19948 0.20310 0.20838 0.21075 0.21416 0.21702 0.22011 0.22716 0.22991 0.23301 0.23525 0.24112 0.24202 0.24458 0.24909 0.25657 0.26621 0.26771 0.28140 0.28237 0.28542 0.29162 0.29848 0.30296 0.30382 0.31032 0.31115 0.31742 0.31950 0.32746 0.33507 0.34657 0.35163 0.35221 0.35956 0.36375 0.36875 0.37856 0.38020 0.38794 0.38954 0.39357 0.39763 0.41525 0.42428 0.42916 0.43223 0.43753 0.44713 0.46176 0.47007 0.48035 0.48152 0.49011 0.49212 0.50003 0.50332 0.50719 0.51070 0.51294 0.52755 0.53802 0.55026 0.55789 0.55975 0.59200 0.61443 0.62637 0.64922 0.65950 0.68420 0.69920 0.75336 0.78193 0.81549 0.82781 0.83977 0.84849 0.85220 0.86284 0.87528 0.89835 0.90232 0.93031 0.93875 0.95650 0.96171 0.97045 0.97317 0.98720 0.99206 0.99439 1.00058 1.01176 1.01589 1.02498 1.02636 1.03428 1.04649 1.06328 1.07120 1.08581 1.09178 1.10152 1.10977 1.11851 1.12263 1.12860 1.14026 1.14758 1.15658 1.15846 1.16681 1.17493 1.17739 1.18159 1.18595 1.19329 1.20598 1.23035 1.25604 1.28264 1.30790 1.32333 1.34333 1.34996 1.40991 1.41563 1.47187 1.49672 1.57091 1.73928 1.79060 22.40206 22.47806 22.51920 22.54355 22.55481 22.58239 22.60709 22.62959 22.63673 22.64912 22.65952 22.66601 22.66983 22.67968 22.69204 22.69612 22.69819 31.50172 41.53012 41.56893 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 O O N 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 H H -0.264015 -0.259090 -0.613027 -0.383903 -0.387043 -0.385425 -0.374358 -0.381669 -0.355727 -0.372863 -0.376173 -0.353188 -0.326781 -0.356694 -0.052813 -0.176194 0.232692 -0.696713 -0.703150 -0.700979 0.192421 0.193569 0.193952 0.195958 0.193805 0.193566 0.192487 0.188221 0.191631 0.191819 0.194635 0.206347 0.189583 0.189456 0.197639 0.215695 0.187441 0.187491 0.224528 0.237509 0.194729 0.194913 0.196439 0.240674 0.221458 0.210035 0.218584 0.228600 0.214387 0.207469 0.209527 0.215008 0.209629 0.305680 0.262224 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 O O N C C C C C C C C C C C C C C C C C -0.264015 -0.259090 -0.045122 0.002087 0.002867 0.001946 0.006350 0.001782 0.045255 0.006177 0.037161 0.021745 0.135256 0.032948 0.143627 0.064480 0.232692 -0.062549 -0.053073 -0.050523 0.00000 5.50857127e-01 -3.11410575e-02 6.16392035e-01 2.33583594e+02 8.48677913e-01 1.92689873e+02 3.53618759e+00 3.87740628e+00 1.72693225e+02 -16.8759 -4.9469 -4.6435 -0.0014 -0.0011 0.0010 7.0932 11.7643 25.3151 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.8069 11.5430 25.3054 34.0773 36.4734 44.4109 56.4676 67.9247 84.4620 88.6457 93.3993 105.8142 119.0851 129.7715 144.2150 149.3566 159.9734 170.7824 183.0170 202.8382 208.1883 231.4135 232.7133 244.0541 266.9845 280.4484 282.8793 328.3530 346.7644 351.8715 371.2367 404.0981 447.0668 466.0168 480.0908 499.1904 522.5108 547.4267 641.1808 718.8612 719.8711 721.4324 725.9746 737.8056 761.5576 793.7928 800.1456 818.7226 850.4086 881.6580 887.4310 889.4297 911.1762 928.1905 934.2945 956.6873 975.2582 984.7385 991.3447 1019.6168 1025.9270 1036.6405 1056.4229 1068.0821 1076.8627 1079.8518 1080.6025 1082.4855 1093.3522 1101.7745 1119.9489 1125.1921 1149.1624 1150.6703 1174.1167 1183.4937 1185.6583 1202.1194 1207.3593 1228.7951 1234.5718 1250.9365 1256.2074 1260.4430 1272.7818 1278.8291 1281.1731 1286.4940 1290.3053 1293.0312 1294.7508 1296.8587 1298.9812 1322.0174 1340.5649 1341.8266 1352.3425 1354.2157 1355.1983 1356.8681 1365.3058 1380.4968 1388.1584 1391.1699 1398.8292 1448.3516 1458.4641 1459.0072 1459.4887 1462.0368 1462.6848 1465.4544 1466.1564 1467.7755 1471.0252 1476.4322 1476.7681 1478.1908 1481.7634 1485.2380 1486.8919 1488.8207 1596.0550 1647.2645 2948.2432 2948.6003 2949.6418 2949.6696 2950.4130 2952.9669 2957.6299 2962.6685 2967.8699 2968.1663 2970.9437 2974.7639 2975.6895 2979.0297 2980.8951 2984.0395 2989.1199 2996.3303 2998.6389 3006.3576 3012.9883 3018.7483 3024.4636 3032.2084 3040.4418 3048.3081 3067.2692 3068.5778 3069.4872 3070.1477 3074.7111 3082.3513 3093.5283 3473.5729 3612.5270 3.9685 3.8665 3.6545 3.9786 1.6801 4.8005 3.2182 1.6364 2.7458 3.3533 2.6515 1.9361 2.8355 1.9999 2.1072 2.1479 3.0625 3.9309 2.8250 1.1406 2.4837 1.1098 1.2436 2.0385 2.6586 1.4203 3.1767 2.6131 4.0804 2.7660 3.2717 3.0671 2.7302 2.6355 3.1646 2.8370 2.6419 1.4978 4.9476 4.1747 1.0599 1.0723 1.1028 1.1601 1.2639 1.5826 3.8926 1.8334 1.4509 2.5435 1.9069 1.6250 1.4384 1.4284 1.7267 1.3831 1.4941 4.8510 2.6237 1.5481 2.7906 1.7295 2.8893 2.4199 1.4516 2.0180 2.2956 2.2927 2.3802 2.3355 3.5693 3.2436 2.0136 1.5506 2.5390 1.8443 2.0494 1.2959 1.5361 1.2922 1.3806 1.2710 1.3413 1.2917 1.2489 1.0172 1.1914 1.0593 1.1356 1.2391 1.1059 1.1207 1.2393 1.3512 1.3623 1.4416 1.6456 1.6306 1.4054 1.5084 1.5771 1.2304 1.2168 1.6273 1.2156 1.0813 1.0796 1.0745 1.0927 1.0747 1.0627 1.0646 1.0654 1.0537 1.0819 1.0810 1.0438 1.0496 1.0855 1.0666 1.0801 1.0937 1.6973 2.2810 1.0584 1.0583 1.0627 1.0791 1.0589 1.0594 1.0592 1.0586 1.0587 1.0596 1.0371 1.0374 1.0576 1.0364 1.0960 1.0970 1.0987 1.1007 1.0851 1.1013 1.0900 1.0849 1.0910 1.1027 1.1041 1.1027 1.1007 1.0996 1.0996 1.0992 1.0990 1.0986 1.1085 1.0445 1.0992 0.0003 0.0003 0.0014 0.0027 0.0013 0.0056 0.0060 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6.1015 6.1003 6.1038 6.1045 6.1212 6.1496 6.2501 7.4253 8.4516 0.1285 0.0897 0.1147 0.1168 0.2309 2.2645 0.0354 0.1158 0.3585 0.3660 0.1134 0.1610 0.0827 0.0960 0.0368 0.0147 1.0852 0.3113 2.7130 3.1871 11.6696 0.0045 1.9663 8.5767 2.2169 39.8231 6.0771 8.2670 9.0632 5.2889 3.2649 4.0668 1.6211 5.9155 0.3022 18.6215 1.8126 307.9820 6.3850 11.3818 19.0870 0.7684 4.7799 0.3279 1.1977 3.3308 3.7650 2.4494 1.3644 13.8067 5.0693 2.2690 1.4507 6.8539 7.1335 0.3242 10.9900 0.2030 0.9006 6.1945 0.0463 2.0782 2.7786 7.9368 19.2326 0.8195 1.3528 1.7293 26.2813 5.8027 179.9475 93.6149 7.9310 10.2685 32.8340 0.1086 12.8465 18.2790 0.6134 5.4461 0.2524 5.2068 15.7497 0.5218 1.6759 0.0744 1.4767 0.2372 0.0758 1.5395 0.1028 0.1983 1.1766 0.2832 0.6062 0.4065 0.6557 0.0059 1.0174 2.2702 0.8221 25.5466 11.2356 9.0848 9.5690 5.6007 4.5836 0.4000 13.8505 0.4940 0.1633 0.8449 0.0583 2.3707 1.1468 0.9816 11.7203 10.4646 4.5699 11.1068 5.2785 34.1272 174.4526 43.5446 0.1794 0.8203 9.1152 35.1268 1.4248 4.3280 0.1699 96.5773 105.3797 51.2653 34.2470 22.4038 114.7938 23.9650 0.1360 0.2465 0.5117 0.4822 30.9144 1.4139 9.9148 18.9963 7.5488 5.0934 122.9150 217.0297 99.4502 23.9756 33.8148 55.5741 35.3346 60.8909 19.7802 8.2406 9.3716 8 8 7 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 1 1 -0.04 -0.01 -0.02 0.11 0.01 -0.02 0.20 -0.11 -0.14 -0.04 0.02 0.03 -0.04 0.03 0.04 -0.05 0.02 0.02 -0.04 0.03 0.04 -0.04 0.00 0.00 -0.04 0.03 0.04 -0.06 -0.02 -0.01 -0.05 0.01 0.04 -0.05 -0.04 -0.03 -0.04 0.01 0.02 -0.07 -0.05 -0.05 0.07 0.03 0.03 0.07 -0.04 -0.08 0.05 -0.01 -0.04 -0.06 -0.08 -0.07 0.18 0.08 0.13 -0.07 0.09 0.07 -0.03 0.02 0.03 -0.03 0.02 0.03 -0.04 0.03 0.03 -0.05 0.04 0.04 -0.06 0.02 0.02 -0.06 0.02 0.01 -0.04 0.03 0.04 -0.04 0.04 0.04 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 0.03 0.03 -0.04 0.04 0.04 -0.08 -0.01 -0.01 -0.07 -0.01 -0.02 -0.06 0.02 0.06 -0.06 0.00 0.04 -0.04 -0.05 -0.03 -0.04 -0.04 -0.03 -0.06 -0.01 0.04 -0.03 0.04 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