Gaussian 09 GINC-KIMIK2025 CBGUSER 000206131 EM64L-G09RevD.01 15-Nov-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 240.17269999999985 0 1 AuxInfo=1/0/N:19,16,13,14,15,9,10,11,12,7,8,18,6,5,17,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:12.3,15.3,18.1,19.1/rA:45O1O1NNCCCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s7;s8;s6;s6;s9s10;s11;s12;s14s15;s1s3s4;s2s3;s18;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21215.inp" -scrdir="/scratch/" chk=000206131.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000206131 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 16 16 14 14 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 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 16 16 18 19 19 19 17 18 5 17 18 6 17 42 7 8 20 11 12 21 9 22 23 10 24 25 13 26 27 13 28 29 14 30 31 15 32 33 34 35 16 36 37 16 38 39 40 41 19 43 44 45 1.2161 1.2152 1.5048 1.4641 1.422 1.4924 1.388 1.0177 1.5415 1.5409 1.1277 1.5429 1.5417 1.127 1.5353 1.1063 1.1053 1.5332 1.1072 1.1076 1.5352 1.1058 1.1077 1.5352 1.1077 1.1065 1.5327 1.1072 1.1082 1.5335 1.1085 1.1071 1.1059 1.1069 1.5342 1.1066 1.1071 1.5342 1.1072 1.1064 1.1074 1.1062 1.4981 1.0979 1.1029 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 17 6 6 17 3 3 3 7 7 8 4 4 4 11 11 12 5 5 5 9 9 22 5 5 5 10 10 24 7 7 7 13 13 26 8 8 8 13 13 28 6 6 6 14 14 30 6 6 6 15 15 32 9 9 9 10 10 34 11 11 11 16 16 36 12 12 12 16 16 38 14 14 14 15 15 40 1 1 3 2 2 3 18 18 18 43 43 44 3 3 3 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 19 19 19 19 19 19 17 18 18 17 42 42 7 8 20 8 20 20 11 12 21 12 21 21 9 22 23 22 23 23 10 24 25 24 25 25 13 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 10 34 35 34 35 35 16 36 37 36 37 37 16 38 39 38 39 39 15 40 41 40 41 41 3 4 4 3 19 19 43 44 45 44 45 45 117.893 119.3248 120.974 121.0352 116.9909 120.9995 110.278 110.4557 106.3819 111.3144 109.0659 109.206 110.5654 109.3335 107.4039 111.6844 108.6636 109.0805 109.633 110.8138 110.1094 109.4243 110.1386 106.6812 110.1523 109.9243 110.7348 110.2759 110.3613 105.2953 111.2171 109.7614 109.8881 110.0197 109.8291 105.9921 111.5429 109.8184 109.6098 109.8501 109.941 105.9234 112.8547 109.8768 108.4361 110.1167 109.6386 105.6511 113.0695 108.2198 109.9855 109.5246 109.9813 105.7856 111.2996 109.9153 109.8005 109.9022 109.694 106.0952 111.3823 110.0969 109.6239 110.0046 109.8494 105.7285 111.5359 109.5484 110.1682 109.8247 109.9426 105.6528 111.3608 109.7308 109.9715 109.7446 109.9455 105.9437 122.7758 123.9455 113.2279 119.4931 124.4069 116.0722 112.6614 111.8041 110.1887 107.4484 107.3554 107.1187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 18 18 18 5 5 18 18 5 5 17 17 17 17 17 42 42 42 6 6 42 42 3 3 3 8 8 8 20 20 20 3 3 3 7 7 7 20 20 20 4 4 4 12 12 12 21 21 21 4 4 4 11 11 11 21 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 11 11 11 36 36 36 37 37 37 12 12 12 38 38 38 39 39 39 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 18 18 18 18 18 18 5 5 5 5 5 5 17 17 17 17 18 18 18 18 6 6 6 6 6 6 17 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 7 8 20 7 8 20 1 4 1 4 2 19 2 19 11 12 21 11 12 21 1 3 1 3 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 14 30 31 14 30 31 14 30 31 15 32 33 15 32 33 15 32 33 13 26 27 13 26 27 13 26 27 13 28 29 13 28 29 13 28 29 10 34 35 10 34 35 10 34 35 9 34 35 9 34 35 9 34 35 16 36 37 16 36 37 16 36 37 16 38 39 16 38 39 16 38 39 15 40 41 15 40 41 15 40 41 14 40 41 14 40 41 14 40 41 43 44 45 43 44 45 -62.9234 60.5395 178.939 132.2316 -104.3054 14.094 -86.9213 95.5787 77.6618 -99.8381 -10.3633 171.4695 -174.7294 7.1033 98.8978 -137.7446 -19.5134 -69.9174 53.4403 171.6714 8.1013 -174.4326 176.4679 -6.066 -179.1115 60.0014 -57.7869 57.926 -62.9611 179.2506 -62.6356 176.4773 58.689 179.8768 58.1639 -57.7641 -57.2626 -178.9755 65.0965 63.2166 -58.4963 -174.4243 71.2806 -52.0357 -167.0541 -50.7057 -174.022 70.9596 -171.0787 65.6049 -49.4134 -72.3838 166.1073 50.9907 50.3087 -71.2001 173.6833 170.4374 48.9286 -66.188 -56.8795 -178.8639 64.9505 64.8446 -57.1398 -173.3253 -178.1866 59.829 -56.3565 55.4172 -66.6097 177.4154 176.9211 54.8942 -61.0807 -67.1619 170.8112 54.8363 55.8788 177.8751 -65.776 177.7131 -60.2906 56.0582 -65.9856 56.0107 172.3595 -55.0933 -177.0972 66.6235 66.9153 -55.0886 -171.3679 -176.9002 61.0959 -55.1834 53.8131 -68.4943 175.5986 176.9964 54.6889 -61.2182 -67.1703 170.5222 54.6151 -53.0128 -174.8172 69.3703 67.7577 -54.0466 -169.8592 -176.3897 61.8059 -54.0066 -55.8482 65.8636 -177.9791 66.5125 -171.7757 -55.6184 -177.5027 -55.7909 60.3664 55.4186 -66.2852 177.5645 177.0631 55.3593 -60.791 -67.094 171.2022 55.0519 -117.6284 121.2404 2.2353 60.438 -60.6932 -179.6983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 13861 NPrTT= 69112 LenC2= 12627 LenP2D= 40117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.58D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00001 0.00083 0.00234 0.00348 0.00456 0.00468 0.00489 0.00569 0.00594 0.00651 0.00658 0.00956 0.01564 0.01715 0.01804 0.01852 0.01963 0.02009 0.03472 0.03632 0.03728 0.03793 0.03903 0.03972 0.04084 0.04172 0.04237 0.04355 0.04700 0.04714 0.04732 0.04811 0.04854 0.04896 0.05201 0.05341 0.05444 0.05489 0.05573 0.05646 0.05895 0.06092 0.06429 0.06600 0.06742 0.06980 0.07611 0.07838 0.07986 0.08047 0.08077 0.08089 0.08103 0.08123 0.08166 0.08214 0.08270 0.08373 0.08456 0.08811 0.11739 0.11948 0.12001 0.12126 0.13670 0.14055 0.14283 0.15384 0.15571 0.15731 0.16111 0.16506 0.17414 0.17509 0.20640 0.21137 0.21463 0.22470 0.23761 0.25450 0.26230 0.27062 0.27275 0.27388 0.27589 0.27713 0.27986 0.28288 0.28454 0.28735 0.28968 0.29144 0.29549 0.29871 0.30729 0.31187 0.31960 0.32461 0.32696 0.32780 0.32808 0.32842 0.32845 0.32887 0.32892 0.32908 0.32921 0.32948 0.32957 0.32973 0.32985 0.33010 0.33022 0.33042 0.33052 0.33172 0.33255 0.33387 0.33737 0.33887 0.34159 0.34548 0.38122 0.39030 0.44789 0.48007 0.51442 0.64237 0.95424 RFO step: Lambda=-4.51115322D-07. 1 2 3 0.00257905 0.00000383 0.00000000 0.00000176 0.00000050 0.00000050 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 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 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 2.39150 2.39536 2.84084 2.74735 2.66574 2.80355 2.60125 1.92956 2.92098 2.92805 2.09242 2.93643 2.92629 2.09112 2.92780 2.09493 2.09372 2.92522 2.09048 2.08916 2.92382 2.09224 2.09715 2.92410 2.09743 2.09179 2.92154 2.08743 2.09596 2.93032 2.09282 2.09321 2.09248 2.09664 2.92570 2.09726 2.09105 2.92567 2.09120 2.10044 2.09727 2.09167 2.88822 2.08955 2.08143 2.08121 2.05109 2.06292 2.15676 2.13600 2.07859 2.06747 1.94691 1.95224 1.81636 1.95222 1.90064 1.88895 1.94667 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1.90392 1.84723 1.94133 1.90440 1.92756 1.90206 1.92199 1.86465 2.14798 2.15510 1.97964 2.11121 2.10633 2.06544 1.93200 1.98101 1.86906 1.89215 1.87363 1.91308 -0.82860 1.37174 -2.87505 2.47268 -1.61016 0.42623 -0.91025 2.19956 2.06241 -1.11097 -0.16250 2.95733 -3.13409 -0.01426 1.36177 -2.77057 -0.69439 -1.72742 0.42342 2.49960 -0.09790 3.07562 2.99165 -0.11801 -3.10477 1.08208 -0.98092 0.97841 -1.11792 3.10227 -1.10982 3.07703 1.01404 3.10850 0.98694 -1.05676 -0.97821 -3.09977 1.13971 1.11657 -1.00499 -3.04869 1.20541 -0.95269 -2.97239 -0.93161 -3.08971 1.17378 -3.04106 1.08403 -0.93567 -1.23389 2.96006 0.93411 0.92312 -1.16612 3.09112 3.01338 0.92414 -1.10181 -0.97435 -3.11157 1.13335 1.13071 -1.00651 -3.04478 -3.09427 1.05169 -0.98658 0.96825 -1.14068 3.10320 3.07603 0.96710 -1.07220 -1.13540 3.03886 0.99955 0.97812 3.11447 -1.12418 3.10806 -1.03877 1.00577 -1.13089 1.00546 3.05000 -0.97368 -3.10754 1.12876 1.13846 -0.99540 -3.04229 -3.10138 1.04795 -0.99894 0.96156 -1.15257 3.09678 3.09544 0.98131 -1.05252 -1.12636 3.04270 1.00887 -0.94380 -3.07913 1.17625 1.13508 -1.00026 -3.02806 -3.10323 1.04462 -0.98318 -0.96871 1.13019 -3.10835 1.14478 -3.03950 -0.99486 -3.09964 -1.00074 1.04391 0.95706 -1.14324 3.09990 3.08217 0.98188 -1.05816 -1.17803 3.00486 0.96482 -1.52379 2.62708 0.51340 1.63951 -0.49281 -2.60649 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000018 0.009979 0.002579 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.418991e-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 1 2 3 3 3 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 16 16 18 19 19 19 17 18 5 17 18 6 17 42 7 8 20 11 12 21 9 22 23 10 24 25 13 26 27 13 28 29 14 30 31 15 32 33 34 35 16 36 37 16 38 39 40 41 19 43 44 45 1.2655 1.2676 1.5033 1.4538 1.4107 1.4836 1.3765 1.0211 1.5457 1.5495 1.1073 1.5539 1.5485 1.1066 1.5493 1.1086 1.108 1.548 1.1062 1.1055 1.5472 1.1072 1.1098 1.5474 1.1099 1.1069 1.546 1.1046 1.1091 1.5507 1.1075 1.1077 1.1073 1.1095 1.5482 1.1098 1.1065 1.5482 1.1066 1.1115 1.1098 1.1069 1.5284 1.1057 1.1014 1.1013 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 5 5 17 6 6 17 3 3 3 7 7 8 4 4 4 11 11 12 5 5 5 9 9 22 5 5 5 10 10 24 7 7 7 13 13 26 8 8 8 13 13 28 6 6 6 14 14 30 6 6 6 15 15 32 9 9 9 10 10 34 11 11 11 16 16 36 12 12 12 16 16 38 14 14 14 15 15 40 1 1 3 2 2 3 18 18 18 43 43 44 3 3 3 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 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109.4725 110.2193 106.4973 111.3745 109.4094 110.5648 110.409 109.0983 105.8403 111.2466 109.1134 110.4323 108.9756 110.1177 106.8372 123.0513 123.4654 113.4551 120.9591 120.6987 118.3308 110.7046 113.4798 107.1035 108.4002 107.3463 109.6299 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 17 18 18 18 5 5 18 18 5 5 17 17 17 17 17 42 42 42 6 6 42 42 3 3 3 8 8 8 20 20 20 3 3 3 7 7 7 20 20 20 4 4 4 12 12 12 21 21 21 4 4 4 11 11 11 21 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 11 11 11 36 36 36 37 37 37 12 12 12 38 38 38 39 39 39 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 18 18 18 18 18 5 5 5 5 5 5 17 17 17 17 18 18 18 18 6 6 6 6 6 6 17 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 7 8 20 7 8 20 1 4 1 4 2 19 2 19 11 12 21 11 12 21 1 3 1 3 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 14 30 31 14 30 31 14 30 31 15 32 33 15 32 33 15 32 33 13 26 27 13 26 27 13 26 27 13 28 29 13 28 29 13 28 29 10 34 35 10 34 35 10 34 35 9 34 35 9 34 35 9 34 35 16 36 37 16 36 37 16 36 37 16 38 39 16 38 39 16 38 39 15 40 41 15 40 41 15 40 41 14 40 41 14 40 41 14 40 41 43 44 45 43 44 -47.5059 78.6228 -164.7631 141.8073 -92.064 24.55 -52.1318 125.9937 118.0116 -63.8629 -9.3291 169.4509 -179.4101 -0.6301 77.9865 -158.815 -39.877 -99.0554 24.143 143.0811 -5.5026 176.3809 171.5573 -6.5592 -177.7504 62.1226 -56.0808 56.1204 -64.0066 177.79 -63.4533 176.4197 58.2163 177.9192 56.383 -60.7175 -56.1184 -177.6546 65.2449 63.8487 -57.6875 -174.7879 68.9787 -54.6663 -170.4057 -53.435 -177.08 67.1806 -174.2909 62.0641 -53.6753 -70.6288 169.6736 53.5919 52.931 -66.7666 177.1517 172.723 53.0253 -63.0564 -55.8198 -178.2857 64.9347 64.8088 -57.6571 -174.4367 -177.2584 60.2757 -56.5039 55.5138 -65.331 177.8393 176.2836 55.4388 -61.3909 -65.0307 174.1246 57.2948 55.9955 178.3977 -64.4661 178.036 -59.5617 57.5745 -64.8402 57.5621 174.6983 -55.7667 -178.0257 64.6993 65.2552 -57.0037 -174.2787 -177.6781 60.0629 -57.2121 55.1316 -66.001 177.4656 177.399 56.2664 -60.267 -64.4771 174.3903 57.8569 -54.0573 -176.3973 67.4164 65.0402 -57.2998 -173.486 -177.7944 59.8656 -56.3207 -55.4945 64.7688 -178.0867 65.5992 -174.1375 -56.993 -177.5797 -57.3165 59.8281 54.7903 -65.5544 177.5637 176.552 56.2074 -60.6746 -67.5332 172.1222 55.2402 -87.3352 150.5178 29.3943 93.8814 -28.2655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.17269999999985 AuxInfo=1/0/N:19,16,13,14,15,9,10,11,12,7,8,18,6,5,17,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:12.3,15.3,18.1,19.1/rA:45O1O1NNCCCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s7;s8;s6;s6;s9s10;s11;s12;s14s15;s1s3s4;s2s3;s18;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.275868 0.000000 2.355875 2.280423 0.000000 2.300116 4.410411 2.381761 0.000000 3.264478 2.777155 1.504812 3.331536 0.000000 2.853816 5.853299 3.788022 1.492400 4.644785 0.000000 3.971922 3.973869 2.499734 3.266999 1.541526 4.410498 0.000000 3.225165 3.734851 2.501929 4.120080 1.540918 5.169092 2.545104 0.000000 5.228623 4.948054 3.849203 4.751328 2.514755 5.767702 1.535337 2.966223 0.000000 4.682596 4.771657 3.853856 5.366371 2.520482 6.355349 2.968552 1.533159 2.534947 0.000000 3.714505 6.761168 4.556428 2.495115 4.975773 1.542921 4.349614 5.344837 5.431470 6.241612 0.000000 4.111411 6.548210 4.780187 2.475381 5.796245 1.541690 5.505078 6.532304 6.907668 7.740607 2.552497 0.000000 5.223071 5.543717 4.345333 5.348281 2.948184 6.215559 2.533825 2.536908 1.535230 1.535184 5.787718 7.553078 0.000000 4.893116 7.147568 5.107868 3.125580 5.360671 2.562581 4.366254 6.005595 5.316737 6.712808 1.532715 2.969320 5.977209 0.000000 5.205104 6.958741 5.316778 3.118216 6.134102 2.565420 5.519612 7.084178 6.816289 8.123973 2.970047 1.533536 7.695438 2.534228 0.000000 5.714504 7.763638 5.908810 3.717284 6.415796 2.984501 5.510592 7.229363 6.576590 8.057092 2.533330 2.536297 7.383974 1.534229 1.534195 0.000000 1.216123 3.610053 1.464057 1.387972 2.543475 2.507911 3.079283 3.060152 4.497159 4.480462 3.405159 3.671710 4.823399 4.270568 4.492576 5.054976 0.000000 3.185301 1.215169 1.422044 3.342247 2.526411 4.731443 3.677101 3.465926 4.914990 4.767424 5.743851 5.443624 5.464631 6.263708 6.001961 6.847719 2.511697 0.000000 3.259887 2.403775 2.477694 3.488855 3.868048 4.620278 4.894971 4.644855 6.257326 6.069617 5.920146 5.049415 6.776820 6.571640 5.815033 6.902031 2.839932 1.498065 0.000000 4.190390 2.264409 2.119754 4.215187 1.127690 5.617194 2.187162 2.188466 2.773904 2.788963 6.018941 6.641848 3.340095 6.276494 6.882150 7.246409 3.454457 2.540213 4.030275 0.000000 2.413581 6.065595 4.020110 2.122131 4.957567 1.126969 4.996713 5.210202 6.325021 6.484337 2.182556 2.186960 6.545703 3.515493 3.520473 3.961293 2.576292 4.884315 4.605454 5.961486 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8.393018 3.617467 3.125865 4.265735 2.473952 6.013068 3.847222 4.343620 0.000000 2.510164 4.299727 2.775573 4.324721 2.176052 5.264650 2.839744 1.105535 3.406890 2.192478 5.503730 6.675408 2.847365 6.278210 7.340344 7.510516 2.974933 3.801834 4.812578 3.077908 5.137897 2.671320 3.845474 1.783872 0.000000 5.193408 6.002107 4.696903 5.657562 3.499721 6.562913 2.186063 3.992728 1.107166 3.514267 6.074010 7.722768 2.193680 5.828126 7.541588 7.132944 5.037168 5.841757 7.171326 3.803972 7.090535 2.494937 2.530495 5.031492 4.237107 0.000000 5.412779 4.823732 4.184866 5.746293 2.814941 6.945791 2.183931 3.395524 1.109765 2.825787 6.841406 8.010034 2.180291 6.657725 7.867010 7.788008 5.018755 5.006787 6.483301 2.613579 7.451894 3.093010 2.502736 4.205044 4.082755 1.779997 0.000000 5.315107 4.366598 4.198231 6.357843 2.827361 7.621755 3.408041 2.185462 2.829974 1.109913 7.837174 8.830773 2.181028 8.135013 9.110982 9.296479 5.209540 4.736829 6.182782 2.621679 7.781551 4.085942 4.226999 2.499555 3.103140 3.839126 2.652027 0.000000 5.010616 5.385121 4.703308 6.633671 3.504604 7.685139 3.995788 2.184582 3.513673 1.106927 7.793853 9.062656 2.193239 8.350304 9.559137 9.646091 5.332409 5.446260 6.707209 3.803903 7.636842 4.226751 5.040283 2.537714 2.510085 4.360120 3.836889 1.779335 0.000000 2.711735 6.514549 4.237847 2.712568 4.738593 2.178138 4.141660 5.332869 5.353558 6.315035 1.104619 3.503673 5.886307 2.202500 3.993187 3.522337 2.956141 5.409178 5.635720 5.704623 2.503045 3.217831 4.180725 6.049443 4.692369 5.361306 6.237578 7.114980 6.917343 0.000000 4.033303 7.644491 5.519005 3.439885 6.290809 2.167091 5.786850 6.957616 7.059236 8.041203 1.109133 2.828777 7.661138 2.182836 3.394760 2.832118 4.159421 6.458035 6.308298 7.190125 2.432805 4.945525 5.647400 7.560549 6.312012 7.021690 7.885872 8.813085 8.634779 1.779827 0.000000 4.941851 7.316375 5.737580 3.411267 6.952759 2.159127 6.865767 7.826544 8.352437 9.154026 2.820986 1.107473 9.097524 3.387054 2.174564 2.828104 4.585490 6.131386 5.437747 7.626220 2.448695 6.340034 6.519211 8.145320 7.388898 8.531229 8.949500 9.735546 9.832231 3.818028 2.641900 0.000000 4.575066 5.885167 4.713688 2.680573 6.091148 2.190468 6.309192 7.057859 7.852329 8.462564 3.517040 1.107679 8.629867 3.994899 2.203523 3.525599 3.878396 4.767848 3.894321 6.589625 2.550518 6.034386 5.925736 7.208885 6.819595 8.219200 8.282556 8.891188 9.192028 4.343075 3.834589 1.779270 0.000000 5.852902 6.351916 5.435914 7.027992 3.979586 8.031403 3.517625 3.516851 2.189606 2.192898 7.750367 9.358972 1.107291 7.887747 9.485217 9.254374 5.994086 6.421192 7.838062 4.181950 8.276028 3.836656 4.359258 4.360154 3.857581 2.532049 2.502242 2.503270 2.538567 6.868518 8.642954 10.155420 9.705007 0.000000 4.386049 6.077709 4.596364 5.843111 3.385044 6.658565 2.830932 2.829374 2.180372 2.180403 6.303858 8.087424 1.109495 6.659621 8.378896 8.102053 4.774994 5.800545 7.041175 4.042768 6.796631 2.651828 3.843819 3.845261 2.673146 2.507459 3.093050 3.093321 2.504574 5.336740 7.111538 8.780429 8.503681 1.781669 0.000000 4.201419 6.198973 4.349859 2.841708 4.782835 2.863727 3.902072 5.956563 5.094580 6.790399 2.182209 3.401694 6.207413 1.109821 2.841835 2.185003 3.632663 5.313827 5.692973 5.387790 3.869826 3.488079 3.273248 6.707409 5.757084 4.950317 5.666183 7.288033 7.674796 2.514418 3.096457 4.072418 4.234741 7.094707 6.028320 0.000000 5.051472 7.855464 5.833259 4.113025 6.210386 3.526540 5.202876 7.166111 6.214603 7.922985 2.184702 3.990890 7.166723 1.106536 3.516071 2.192162 4.854808 6.889775 7.150271 6.944927 4.335581 4.521808 4.756831 7.984968 6.756244 5.859539 6.940988 8.563849 8.691826 2.543918 2.503296 4.213462 5.041882 7.991063 6.756573 1.775834 0.000000 6.254759 7.352755 6.197053 4.093701 7.309280 3.525674 7.068953 8.540081 8.483137 9.737106 3.987459 2.183950 9.567116 3.517294 1.106613 2.194630 5.470063 6.406198 5.876198 7.704916 4.350710 6.834298 6.365103 8.905758 8.384042 8.574138 8.846620 10.105388 10.606133 5.034751 4.209609 2.484091 2.535009 10.548899 9.475329 3.855643 4.360089 0.000000 5.138616 5.830008 4.679114 2.862273 5.682754 2.901389 5.432727 7.011368 6.831030 8.137365 3.433894 2.202465 7.972635 2.853477 1.111505 2.181384 4.171771 4.956062 4.743885 6.009734 3.920401 5.343928 4.672204 7.416968 6.982241 6.982278 7.125107 8.437013 9.061799 4.263070 4.103643 3.101849 2.532871 8.934406 7.990582 2.690620 3.857310 1.769609 0.000000 6.008612 8.411245 6.669966 4.430036 7.508082 3.407108 6.877282 8.568854 8.145795 9.609325 2.829660 2.837980 9.133490 2.180351 2.178543 1.109826 5.617950 7.354328 7.114501 8.151193 4.186342 6.324254 6.310476 9.167443 8.184247 7.986670 8.749237 10.180708 10.397790 3.843972 2.654671 2.655545 3.849126 10.061311 8.800630 3.095657 2.502904 2.496645 3.090941 0.000000 6.325898 7.921065 6.408789 4.494688 7.078899 4.017071 6.314559 8.344311 7.472065 9.243128 3.517197 3.519173 8.679228 2.195132 2.191091 1.106865 5.677074 7.047985 7.044514 7.538159 5.039082 5.993026 5.524385 8.992447 8.166960 7.248880 7.907441 9.663385 10.152782 4.370121 3.842213 3.836578 4.368386 9.529619 8.526155 2.509856 2.537748 2.541320 2.488883 1.780029 0.000000 3.217720 3.931505 2.483526 1.021081 3.654373 2.171817 3.779507 4.884859 5.302469 6.136354 3.129891 2.605890 6.218330 3.288128 2.810889 3.614167 2.068074 2.895790 2.939033 4.091994 2.948330 3.748248 3.323248 5.213799 4.879687 5.730240 5.646496 6.471042 7.006502 3.475099 4.086265 3.682933 2.660988 7.252962 6.269365 2.809239 4.333855 3.718716 2.233426 4.485267 4.210135 0.000000 4.438316 2.956283 3.080123 3.044582 4.466283 4.043293 5.355611 5.422388 6.756566 6.810656 5.431866 4.057386 7.430733 5.830390 4.593346 5.856713 3.375370 2.180279 1.105744 4.515570 4.273402 5.605206 5.096400 5.201792 5.644319 7.483135 6.842147 6.904466 7.563588 5.742466 6.205870 5.001578 3.314496 8.443893 7.672837 5.418878 6.907806 5.071240 4.006468 6.600341 6.429819 2.618689 0.000000 3.254505 3.310658 2.702724 2.750504 4.142588 3.578995 5.158006 4.665677 6.567239 6.190742 4.982997 4.075173 6.917817 5.822143 5.081755 6.147492 2.592963 2.211466 1.101447 4.529257 3.368012 5.156378 5.239244 4.376559 4.613153 7.340190 6.874675 6.507971 6.753806 5.080885 5.649523 4.839156 3.469592 7.984367 6.968086 5.567090 6.831008 5.729977 4.779469 6.741552 6.938205 2.959405 1.790178 0.000000 4.714420 2.558089 3.355389 4.166394 4.557574 5.211307 5.824737 5.076599 7.061766 6.463280 6.593150 5.506596 7.416502 7.219265 6.258511 7.447557 3.929662 2.130482 1.101327 4.522708 5.139024 6.132756 5.855935 4.509833 5.367848 7.960206 7.101604 6.489117 7.034993 6.684065 7.342461 6.349942 4.751077 8.388540 7.706424 6.786229 8.251246 6.779859 5.726734 8.152257 8.086662 4.023520 1.778130 1.800317 0.000000 0.5517191 0.2269006 0.1870687 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= 235 235 236 237 237 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 13861 NPrTT= 69112 LenC2= 12507 LenP2D= 39609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.85D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 236 236 236 236 236 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -845.524357769110 -845.403949726790 0.120408042320 -845.860600120123 -0.456650393333 -845.750954788054 0.109645332069 -846.003742676139 -0.252787888086 -846.062649493600 -0.058906817460 -846.062830382123 -0.000180888524 -846.063452778982 -0.000622396858 -846.063479454374 -0.000026675392 -846.063482447151 -0.000002992777 -846.063280741438 0.000201705713 -846.063282117545 -0.000001376107 -846.063281976823 0.000000140722 -846.063282201811 -0.000000224988 -846.063282210937 -0.000000009127 -846.063282213076 -0.000000002138 -846.063282213187 -0.000000000112 -846.063282213168 0.000000000019 -846.063282213215 -0.000000000046 -846.063282213 19 8.422747281237e+02 -5.114325646029e+03 1.853959017543e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654474. IVT= 197236 IEndB= 197236 NGot= 939524096 MDV= 507043955 LenX= 507043955 LenY= 506984950 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.51987062e+00 -1.22998638e+00 7.19846290e-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 8 8 7 7 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 0.004434113 -0.012452671 -0.065915915 0.056213703 0.038299043 0.031969453 -0.000852661 0.003333362 0.003315754 -0.001648919 -0.006852525 -0.010897413 -0.006158673 0.008313599 0.000172722 0.003481110 0.007104047 -0.011028871 0.001193390 0.002011700 0.003272647 0.002816969 0.003180302 -0.005840196 -0.001346489 -0.004928098 0.007059191 0.006721808 -0.003342511 -0.004557411 0.002878379 -0.005875536 -0.006552003 -0.005440772 0.004214803 -0.006699237 0.004989426 -0.005236130 0.001994301 0.001063720 -0.007401103 0.002965765 -0.006339860 0.002402657 0.003506239 -0.003358169 -0.002665123 0.007487077 -0.007351137 0.014275110 0.063389461 -0.040951608 -0.044051830 -0.020337424 -0.008913079 0.013311731 -0.011876630 -0.009945717 -0.005783963 -0.007073981 0.002937665 0.001554684 0.014211213 0.000339502 -0.001299696 -0.002402443 -0.000499973 0.002266612 0.001030200 -0.000556906 0.000973642 0.001638141 -0.000779223 -0.001009156 0.002378432 -0.000457936 -0.001126236 0.000980738 0.000865459 0.001530197 -0.000767513 -0.000226604 0.000919824 0.001712589 0.000430429 -0.000367337 -0.000673816 0.000312740 0.001744443 -0.001079403 -0.001938914 0.000419878 0.000451134 -0.000134669 -0.001833661 0.000948218 0.001783589 -0.000272135 -0.001154259 0.000932343 -0.000614052 0.000640100 -0.002099366 -0.000126107 -0.001049430 0.001271046 0.001762535 0.001606037 0.000565833 -0.000085076 -0.000101857 0.000379573 0.000706997 -0.000030885 0.002080395 0.000594589 0.002117637 -0.000286558 -0.000132446 -0.002152366 -0.000170371 -0.000078573 0.001030923 0.004838596 0.003648833 0.002089570 -0.003749977 -0.003216517 0.002258336 0.000023621 -0.002704087 -0.000477375 0.002654171 -0.001114019 0.002442549 0.065915915 0.012347024 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -846.075774840100 -846.075845214596 -0.000070374497 -846.076525365993 -0.000680151397 -846.076526459419 -0.000001093426 -846.076526854648 -0.000000395229 -846.076527353267 -0.000000498619 -846.076527575684 -0.000000222417 -846.076527582465 -0.000000006781 -846.076527582751 -0.000000000286 -846.076527582914 -0.000000000163 -846.076527582928 -0.000000000015 -846.076527583 11 8.417319909720e+02 -5.084762901547e+03 1.839537837273e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654474. IVT= 197236 IEndB= 197236 NGot= 939524096 MDV= 507043955 LenX= 507043955 LenY= 506984950 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.743185 -18.734329 -14.036166 -14.034747 -10.033715 -10.004767 -9.948142 -9.929898 -9.909826 -9.907514 -9.903068 -9.900008 -9.897447 -9.896015 -9.890652 -9.889024 -9.883798 -9.882736 -9.877318 -0.970539 -0.943931 -0.864206 -0.839200 -0.756383 -0.742031 -0.685480 -0.680938 -0.678959 -0.662661 -0.649540 -0.592469 -0.561908 -0.555604 -0.552352 -0.540788 -0.529229 -0.504468 -0.491289 -0.454803 -0.441218 -0.432813 -0.424846 -0.409427 -0.404221 -0.400648 -0.399639 -0.382751 -0.381542 -0.372289 -0.370978 -0.362360 -0.349249 -0.344928 -0.343845 -0.342195 -0.338606 -0.337070 -0.330517 -0.326612 -0.311876 -0.309237 -0.297128 -0.291799 -0.287228 -0.276733 -0.273691 -0.271696 -0.263722 -0.260612 -0.230018 -0.223429 -0.207974 -0.200960 -0.046514 -0.015167 0.035414 0.070987 0.078607 0.086910 0.092232 0.094447 0.102480 0.107381 0.108867 0.112457 0.114339 0.119801 0.126945 0.131805 0.137730 0.144680 0.147223 0.150488 0.155301 0.162374 0.165391 0.166094 0.173849 0.178399 0.180776 0.184144 0.186091 0.189171 0.191062 0.194551 0.198819 0.201435 0.206381 0.210653 0.214195 0.217268 0.218709 0.223862 0.225762 0.229583 0.234211 0.238882 0.248609 0.254264 0.266966 0.273457 0.281205 0.287821 0.294763 0.295178 0.305545 0.310447 0.311182 0.315656 0.321580 0.329052 0.336475 0.353318 0.355320 0.364349 0.368404 0.376420 0.379118 0.386893 0.400593 0.407362 0.414049 0.416611 0.424853 0.437874 0.446721 0.451309 0.458182 0.463890 0.475119 0.480319 0.483631 0.489597 0.496051 0.507364 0.512447 0.518836 0.530483 0.535208 0.548824 0.591322 0.610432 0.633893 0.653990 0.666341 0.682430 0.691636 0.711627 0.721087 0.726335 0.747531 0.787998 0.803473 0.816241 0.818848 0.837435 0.861611 0.870277 0.883795 0.907002 0.908874 0.922910 0.934892 0.944490 0.956309 0.971352 0.977660 0.994653 1.010153 1.016217 1.040362 1.044430 1.072261 1.086026 1.091429 1.101729 1.105830 1.114604 1.122735 1.124543 1.133822 1.144228 1.154539 1.169659 1.175752 1.190147 1.204670 1.207963 1.218002 1.237892 1.245997 1.270889 1.298702 1.312840 1.362019 1.384797 1.403299 1.424152 1.458482 1.516914 1.547164 1.685097 1.759867 22.381977 22.448473 22.463701 22.505941 22.584550 22.597212 22.603608 22.612927 22.617931 22.647769 22.660066 22.672644 22.677190 22.678819 22.698462 31.495231 31.542460 41.552511 41.575640 29.116980 29.117578 22.044756 22.045006 15.958046 15.958729 15.959803 15.959117 15.957372 15.958482 15.954865 15.958548 15.958387 15.957273 15.957129 15.958283 15.958583 15.958293 15.957025 2.326980 2.538972 2.203487 2.011654 1.384501 1.383740 1.436684 1.454003 1.476076 1.400771 1.514438 1.714820 1.379326 1.510811 1.460402 1.396206 1.510752 1.322575 1.237212 1.202865 0.987310 1.355467 1.336542 1.088494 1.089413 1.143154 1.076357 1.059641 1.083443 1.385641 1.767534 1.343271 1.351940 1.365814 1.513833 1.257859 1.526145 1.347314 1.538129 1.163270 1.174187 1.508055 1.247352 1.170978 1.121626 1.378132 1.236581 1.344098 1.303701 1.396557 2.099106 2.001504 2.153027 2.389994 2.172736 2.197066 1.226474 1.194742 1.069703 1.242126 1.202049 1.162176 1.265253 1.056299 1.230899 1.334411 1.109322 1.193313 1.199605 1.371744 0.988506 1.334933 1.255391 1.140088 1.223410 1.303735 1.422102 1.417880 1.423216 1.366829 1.761791 1.417231 1.412206 1.415385 1.718999 1.279432 1.508301 1.321336 1.136529 1.170264 1.354799 1.258633 1.171319 1.254987 1.425949 1.418670 1.181353 1.325492 1.728842 1.569546 1.457247 1.302785 1.459163 1.294059 1.518873 1.532648 1.279776 1.431267 1.581260 1.943702 1.625747 1.644991 1.693382 2.004034 1.755202 1.486281 1.765754 1.582030 2.101228 1.536326 1.924286 1.961982 2.435564 2.385017 2.393651 2.143366 2.361144 2.772761 2.290293 2.464759 2.392995 2.607840 2.373755 2.498923 2.392645 2.076081 2.575702 2.781023 2.139180 2.298478 2.230560 2.153907 2.114874 1.959262 2.022301 1.995971 2.237173 1.776900 1.567125 1.895305 2.058158 2.293466 2.457966 2.273323 2.871290 2.681968 2.753200 2.684290 2.731611 2.975241 2.813407 2.861271 2.848235 2.842661 2.975514 2.922525 3.012377 3.106708 3.067214 2.992170 2.986473 2.969733 3.051570 2.944643 2.932217 2.614772 2.633637 2.712433 2.725597 2.710585 2.694559 2.647502 2.733699 2.798293 2.735059 2.853391 2.768835 2.731529 2.685961 2.666427 2.765994 2.919169 2.792173 2.698555 2.653613 2.989029 2.990696 3.185056 2.934137 2.992953 3.629300 3.887148 4.966568 5.187523 57.402057 57.409506 57.416107 57.416267 57.413064 57.410495 57.412392 57.408005 57.393944 57.369422 57.379857 57.383271 57.368715 57.385671 57.387273 80.073092 80.073231 105.845694 105.842740 8.417319909720D+02 PT24665.700S 2017-11-15T07:21:02.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 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0.72266 0.62292 0.91329 0.87557 0.86340 0.22367 0.09982 0.10110 1.17430 0.81428 0.72308 0.62278 0.88119 0.85511 0.91651 0.13062 0.07529 0.18525 1.17447 0.81419 0.78888 0.20483 0.85223 0.81422 0.82377 0.11085 0.12974 0.10689 1.17459 0.81416 0.79419 0.25508 0.84992 0.83778 0.77635 0.08047 0.08264 0.13948 1.17419 0.81428 0.72625 0.71572 0.89931 0.92850 0.91010 0.18237 0.22232 0.20228 0.50928 0.24069 0.51484 0.23451 0.51270 0.27299 0.51431 0.29139 0.51435 0.27416 0.50980 0.24662 0.51488 0.28760 0.51318 0.29077 0.51319 0.29128 0.51455 0.28567 0.51229 0.23936 0.51270 0.29113 0.51219 0.28001 0.51341 0.27252 0.51512 0.28701 0.51296 0.29247 0.51310 0.28707 0.51459 0.27822 0.51436 0.27256 0.51546 0.30167 0.51319 0.29150 0.51501 0.27943 0.49371 0.19250 0.50563 0.26422 0.50921 0.23728 0.50471 0.23357 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 O O N N 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 -0.238314 -0.265771 -0.264848 -0.378406 -0.004593 -0.021555 -0.429441 -0.419189 -0.398979 -0.395031 -0.424616 -0.457418 -0.390285 -0.397175 -0.411008 -0.378401 0.179932 0.195348 -0.775317 0.250028 0.250644 0.214317 0.194301 0.211492 0.243573 0.197516 0.196053 0.195533 0.199778 0.248350 0.196174 0.207800 0.214062 0.197865 0.194571 0.199828 0.207192 0.213083 0.182876 0.195316 0.205560 0.313785 0.230147 0.253508 0.261718 0.00000 -1.71685358e+00 -5.59168208e-01 4.88797802e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3638 -1.4213 1.2424 4.7546 -107.8588 -123.6177 -120.5296 -9.2557 0.5372 -6.1066 9.4766 -6.2823 -3.1942 -9.2557 0.5372 -6.1066 -26.3678 -43.1692 33.3888 -36.1095 -25.6363 0.2411 -4.5789 2.3125 -9.6927 -8.6158 -5496.8627 -2006.6357 -837.7018 -89.8213 18.2897 -174.2884 109.3987 8.4898 164.6799 -1315.9270 -1055.8099 -450.7851 60.3338 -23.1962 -19.2735 0 -846.0765276 6.756E-9 2.188E-5 7.0455923,-4.6707607,-2.3748316,-6.8813932,0.399402,-4.5400878 C01 [X(C15H26N2O2)] -1.7168536 -0.5591682 0.4887978 @ -0.000038681 0.000017592 0.000051716 -0.000007623 0.000015895 0.000011496 -0.000021689 -0.000041719 0.000025989 -0.000031899 -0.000012518 0.000042849 0.000019444 0.000051211 -0.000031858 -0.000005770 -0.000029311 -0.000003689 -0.000041676 -0.000065854 -0.000007570 -0.000014066 0.000000478 0.000010275 -0.000005233 0.000047320 -0.000013919 0.000012389 -0.000001653 0.000006962 0.000015883 -0.000022299 0.000021682 0.000014601 -0.000026681 0.000020976 -0.000017624 -0.000016600 0.000005981 0.000006279 0.000034187 0.000013131 0.000012881 0.000051711 -0.000017950 0.000007751 0.000007304 -0.000051289 0.000067323 -0.000037248 -0.000026467 0.000050366 0.000034584 -0.000014982 -0.000031221 0.000038131 0.000063339 -0.000026903 -0.000005919 -0.000013274 -0.000008873 0.000023779 -0.000024202 0.000009061 0.000029918 0.000029844 0.000006584 -0.000019043 -0.000004287 0.000006676 0.000000851 -0.000018664 0.000000478 0.000005924 -0.000019883 0.000010698 -0.000016246 -0.000006163 -0.000005991 -0.000012136 -0.000017732 -0.000003975 -0.000005276 -0.000011015 0.000004219 -0.000006437 -0.000003265 -0.000001467 -0.000011849 -0.000002191 -0.000004477 0.000008284 0.000005455 0.000000610 0.000006106 -0.000001350 -0.000010370 -0.000002217 0.000013904 0.000000506 0.000003375 -0.000008957 -0.000000030 0.000004738 -0.000011084 -0.000002727 -0.000015450 0.000000614 0.000003351 -0.000006299 -0.000000425 -0.000006952 0.000004466 0.000007127 0.000004347 -0.000005368 -0.000005709 0.000001739 -0.000001317 0.000004479 0.000006810 -0.000003912 -0.000000989 0.000003535 -0.000001663 0.000011891 0.000025350 -0.000011139 -0.000047011 -0.000002018 0.000019169 0.000012903 -0.000001614 -0.000026866 0.000003315 240.17269999999985 AuxInfo=1/0/N:19,16,13,14,15,9,10,11,12,7,8,18,6,5,17,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:12.3,15.3,18.1,19.1/rA:45O1O1NNCCCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s7;s8;s6;s6;s9s10;s11;s12;s14s15;s1s3s4;s2s3;s18;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000206131 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C15H26N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:19,16,13,14,15,9,10,11,12,7,8,18,6,5,17,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:12.3,15.3,18.1,19.1/rA:45O1O1NNCCCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s7;s8;s6;s6;s9s10;s11;s12;s14s15;s1s3s4;s2s3;s18;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23685.inp" -scrdir="/scratch/" chk=000206131-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 000206131 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 16 16 14 14 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000425 0.000135 0.082380 0.025849 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.439335e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1557.4165370856 242 560 242 73 73 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:19,16,13,14,15,9,10,11,12,7,8,18,6,5,17,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:12.3,15.3,18.1,19.1/rA:45O1O1NNCCCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s7;s8;s6;s6;s9s10;s11;s12;s14s15;s1s3s4;s2s3;s18;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.585376 0.000000 2.392089 2.331603 0.000000 2.327576 4.244083 2.366763 0.000000 3.037147 2.790059 1.503308 3.552621 0.000000 2.877851 5.679945 3.774243 1.483575 4.881625 0.000000 3.359673 4.105393 2.521151 3.683303 1.545716 4.806817 0.000000 3.197691 3.563784 2.528824 4.544281 1.549458 5.705850 2.563807 0.000000 4.646424 5.035879 3.881918 5.228834 2.539373 6.298816 1.549324 2.986783 0.000000 4.531081 4.610467 3.888785 5.864526 2.545257 7.005223 2.992656 1.547961 2.550949 0.000000 3.311377 6.659207 4.527963 2.511584 5.263963 1.553893 4.741642 6.046673 6.061622 7.123296 0.000000 4.342196 6.293583 4.784876 2.477198 6.017062 1.548526 5.976159 6.999395 7.486785 8.322104 2.555602 0.000000 4.757565 5.508079 4.386662 5.951346 2.974890 6.961221 2.558173 2.554988 1.547221 1.547368 6.753719 8.301492 0.000000 4.406362 6.962650 5.011915 3.119890 5.588063 2.573098 4.785658 6.631325 5.996676 7.544602 1.546011 2.986133 6.977977 0.000000 5.237170 6.630963 5.261151 3.106841 6.317746 2.578625 6.024349 7.524774 7.446727 8.699492 2.989921 1.550659 8.497401 2.555602 0.000000 5.481170 7.492844 5.829153 3.712925 6.623174 3.008133 5.982274 7.786586 7.257690 8.797042 2.555127 2.559572 8.333211 1.548214 1.548198 0.000000 1.265528 3.674230 1.453835 1.376525 2.528479 2.506663 2.957683 3.251396 4.439470 4.639872 3.245311 3.761154 4.891984 4.031588 4.471452 4.923131 0.000000 3.496880 1.267573 1.410651 3.067073 2.500775 4.463960 3.730487 3.359551 4.953598 4.684235 5.514214 5.141885 5.444273 5.960210 5.634439 6.501915 2.524246 0.000000 3.852245 2.433270 2.524322 3.072677 3.895013 4.170606 5.001676 4.608404 6.349620 6.047622 5.522426 4.539902 6.818728 6.120312 5.267041 6.391228 2.943018 1.528381 0.000000 4.064384 2.266266 2.072503 4.230908 1.107259 5.655794 2.173471 2.167993 2.794111 2.794556 6.129159 6.620924 3.358470 6.289394 6.785480 7.193193 3.385622 2.493764 4.017459 0.000000 2.634268 5.915509 4.013607 2.086191 5.161913 1.106572 5.282494 5.717856 6.746629 7.090274 2.171880 2.190402 7.186488 3.510249 3.528977 3.982817 2.645947 4.652358 4.200117 6.010883 0.000000 2.740914 4.796004 2.792726 3.393554 2.186480 4.252318 1.108588 2.843194 2.178851 3.402273 3.971357 5.569348 2.830792 4.195899 5.743205 5.544856 2.663313 4.170126 5.231739 3.092868 4.650322 0.000000 3.865247 4.149651 2.745018 3.487749 2.186144 4.621084 1.107950 3.520253 2.194312 3.992686 4.556981 5.573324 3.518974 4.288663 5.369352 5.330118 3.169974 3.785470 4.971787 2.496712 5.299773 1.789145 0.000000 3.621456 3.172428 2.744050 4.909138 2.178485 6.108561 3.511614 1.106232 3.980795 2.193792 6.678117 7.312799 3.515865 7.352692 7.948854 8.393018 3.617468 3.125866 4.265736 2.473952 6.013069 3.847222 4.343620 0.000000 2.510165 4.299727 2.775573 4.324722 2.176052 5.264651 2.839745 1.105534 3.406890 2.192477 5.503731 6.675409 2.847364 6.278211 7.340345 7.510516 2.974933 3.801835 4.812578 3.077908 5.137898 2.671320 3.845474 1.783872 0.000000 5.193408 6.002107 4.696904 5.657563 3.499721 6.562913 2.186063 3.992727 1.107166 3.514267 6.074011 7.722768 2.193681 5.828127 7.541589 7.132944 5.037168 5.841758 7.171326 3.803972 7.090535 2.494937 2.530495 5.031491 4.237108 0.000000 5.412779 4.823732 4.184866 5.746293 2.814940 6.945791 2.183932 3.395524 1.109765 2.825787 6.841406 8.010034 2.180291 6.657725 7.867010 7.788007 5.018756 5.006787 6.483301 2.613579 7.451894 3.093010 2.502736 4.205043 4.082755 1.779997 0.000000 5.315107 4.366597 4.198231 6.357843 2.827360 7.621755 3.408041 2.185462 2.829974 1.109913 7.837174 8.830773 2.181027 8.135013 9.110982 9.296478 5.209540 4.736829 6.182782 2.621679 7.781550 4.085942 4.226999 2.499554 3.103140 3.839125 2.652027 0.000000 5.010616 5.385120 4.703308 6.633671 3.504604 7.685139 3.995788 2.184582 3.513672 1.106927 7.793853 9.062656 2.193238 8.350304 9.559137 9.646090 5.332409 5.446260 6.707209 3.803902 7.636841 4.226751 5.040283 2.537713 2.510084 4.360119 3.836889 1.779334 0.000000 2.711734 6.514549 4.237846 2.712567 4.738592 2.178138 4.141659 5.332868 5.353558 6.315034 1.104620 3.503672 5.886306 2.202501 3.993187 3.522337 2.956140 5.409177 5.635719 5.704622 2.503044 3.217831 4.180724 6.049442 4.692369 5.361306 6.237577 7.114979 6.917342 0.000000 4.033303 7.644491 5.519005 3.439884 6.290809 2.167091 5.786850 6.957616 7.059237 8.041203 1.109133 2.828776 7.661139 2.182836 3.394760 2.832118 4.159421 6.458035 6.308298 7.190124 2.432805 4.945525 5.647400 7.560550 6.312013 7.021690 7.885872 8.813084 8.634779 1.779828 0.000000 4.941851 7.316376 5.737581 3.411267 6.952760 2.159127 6.865768 7.826544 8.352438 9.154026 2.820987 1.107473 9.097524 3.387054 2.174564 2.828104 4.585490 6.131386 5.437747 7.626220 2.448696 6.340034 6.519211 8.145321 7.388899 8.531230 8.949500 9.735546 9.832231 3.818028 2.641900 0.000000 4.575065 5.885167 4.713688 2.680572 6.091148 2.190468 6.309192 7.057859 7.852330 8.462564 3.517040 1.107680 8.629867 3.994900 2.203523 3.525599 3.878396 4.767847 3.894320 6.589625 2.550518 6.034386 5.925735 7.208885 6.819596 8.219200 8.282556 8.891188 9.192027 4.343075 3.834589 1.779271 0.000000 5.852902 6.351915 5.435914 7.027992 3.979586 8.031402 3.517625 3.516850 2.189605 2.192898 7.750367 9.358972 1.107291 7.887747 9.485217 9.254373 5.994086 6.421192 7.838062 4.181950 8.276027 3.836656 4.359258 4.360153 3.857581 2.532049 2.502242 2.503269 2.538567 6.868517 8.642954 10.155420 9.705007 0.000000 4.386049 6.077710 4.596365 5.843112 3.385044 6.658566 2.830932 2.829374 2.180372 2.180402 6.303858 8.087424 1.109495 6.659622 8.378897 8.102053 4.774995 5.800546 7.041176 4.042768 6.796631 2.651828 3.843819 3.845261 2.673146 2.507459 3.093050 3.093320 2.504574 5.336740 7.111539 8.780430 8.503682 1.781668 0.000000 4.201420 6.198974 4.349860 2.841708 4.782835 2.863726 3.902072 5.956564 5.094581 6.790399 2.182209 3.401693 6.207414 1.109821 2.841835 2.185003 3.632663 5.313827 5.692973 5.387790 3.869826 3.488079 3.273248 6.707409 5.757085 4.950318 5.666184 7.288033 7.674796 2.514418 3.096457 4.072418 4.234741 7.094707 6.028321 0.000000 5.051472 7.855465 5.833259 4.113025 6.210386 3.526540 5.202876 7.166111 6.214604 7.922985 2.184701 3.990890 7.166724 1.106536 3.516072 2.192162 4.854808 6.889775 7.150271 6.944927 4.335581 4.521808 4.756830 7.984968 6.756244 5.859540 6.940989 8.563849 8.691826 2.543919 2.503296 4.213463 5.041883 7.991063 6.756574 1.775835 0.000000 6.254759 7.352756 6.197053 4.093701 7.309280 3.525673 7.068953 8.540081 8.483137 9.737105 3.987458 2.183949 9.567116 3.517294 1.106613 2.194631 5.470063 6.406197 5.876197 7.704916 4.350710 6.834298 6.365103 8.905758 8.384043 8.574138 8.846620 10.105387 10.606132 5.034751 4.209609 2.484091 2.535009 10.548898 9.475329 3.855643 4.360090 0.000000 5.138616 5.830009 4.679114 2.862273 5.682754 2.901389 5.432727 7.011368 6.831031 8.137365 3.433894 2.202464 7.972635 2.853477 1.111505 2.181384 4.171770 4.956062 4.743884 6.009733 3.920401 5.343928 4.672204 7.416968 6.982241 6.982278 7.125107 8.437013 9.061799 4.263070 4.103642 3.101848 2.532871 8.934406 7.990582 2.690620 3.857310 1.769608 0.000000 6.008612 8.411246 6.669965 4.430035 7.508081 3.407108 6.877282 8.568854 8.145796 9.609324 2.829659 2.837979 9.133489 2.180350 2.178543 1.109827 5.617949 7.354327 7.114500 8.151192 4.186342 6.324254 6.310475 9.167443 8.184248 7.986670 8.749236 10.180707 10.397790 3.843972 2.654670 2.655545 3.849127 10.061311 8.800630 3.095656 2.502904 2.496645 3.090941 0.000000 6.325898 7.921066 6.408789 4.494688 7.078899 4.017070 6.314559 8.344311 7.472066 9.243128 3.517197 3.519173 8.679228 2.195131 2.191092 1.106865 5.677074 7.047985 7.044514 7.538159 5.039082 5.993026 5.524385 8.992447 8.166960 7.248880 7.907441 9.663384 10.152782 4.370121 3.842213 3.836578 4.368386 9.529619 8.526155 2.509856 2.537749 2.541321 2.488884 1.780029 0.000000 3.217721 3.931505 2.483526 1.021081 3.654373 2.171817 3.779507 4.884859 5.302469 6.136354 3.129891 2.605890 6.218329 3.288128 2.810889 3.614167 2.068074 2.895789 2.939033 4.091993 2.948330 3.748248 3.323248 5.213799 4.879687 5.730241 5.646496 6.471042 7.006501 3.475099 4.086265 3.682934 2.660988 7.252962 6.269365 2.809239 4.333855 3.718716 2.233426 4.485267 4.210136 0.000000 4.438316 2.956283 3.080123 3.044582 4.466283 4.043293 5.355611 5.422388 6.756566 6.810656 5.431866 4.057387 7.430732 5.830390 4.593346 5.856713 3.375370 2.180279 1.105745 4.515570 4.273402 5.605205 5.096400 5.201792 5.644319 7.483135 6.842147 6.904466 7.563588 5.742466 6.205870 5.001579 3.314495 8.443892 7.672838 5.418878 6.907806 5.071240 4.006468 6.600341 6.429819 2.618688 0.000000 3.254505 3.310658 2.702723 2.750504 4.142588 3.578995 5.158006 4.665677 6.567240 6.190741 4.982997 4.075174 6.917816 5.822143 5.081755 6.147491 2.592963 2.211465 1.101447 4.529256 3.368012 5.156378 5.239243 4.376559 4.613152 7.340190 6.874674 6.507970 6.753805 5.080884 5.649523 4.839156 3.469591 7.984366 6.968086 5.567090 6.831008 5.729977 4.779469 6.741551 6.938205 2.959404 1.790178 0.000000 4.714420 2.558089 3.355388 4.166394 4.557574 5.211308 5.824737 5.076599 7.061766 6.463280 6.593150 5.506596 7.416501 7.219266 6.258511 7.447556 3.929662 2.130481 1.101327 4.522707 5.139025 6.132755 5.855935 4.509834 5.367848 7.960206 7.101604 6.489117 7.034992 6.684064 7.342460 6.349942 4.751077 8.388539 7.706424 6.786229 8.251246 6.779859 5.726734 8.152257 8.086663 4.023519 1.778131 1.800317 0.000000 C15H26N2O2 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 0 240.17269999999985 AuxInfo=1/0/N:19,16,13,14,15,9,10,11,12,7,8,18,6,5,17,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:12.3,15.3,18.1,19.1/rA:45O1O1NNCCCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s7;s8;s6;s6;s9s10;s11;s12;s14s15;s1s3s4;s2s3;s18;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5517191 0.2269006 0.1870686 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= 13861 NPrTT= 69112 LenC2= 12507 LenP2D= 39609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.85D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 236 236 236 236 236 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -845.531112002419 -845.278997930832 0.252114071587 -845.849619223856 -0.570621293024 -845.837253495769 0.012365728086 -845.994836935626 -0.157583439856 -846.075189727762 -0.080352792136 -846.076500032116 -0.001310304354 -846.076622209883 -0.000122177767 -846.076656115506 -0.000033905624 -846.076660566816 -0.000004451310 -846.076359945090 0.000300621727 -846.076360565302 -0.000000620213 -846.076360263854 0.000000301448 -846.076360939472 -0.000000675619 -846.076360982518 -0.000000043046 -846.076360983873 -0.000000001355 -846.076360984019 -0.000000000146 -846.076360984138 -0.000000000119 -846.076360984164 -0.000000000025 -846.076360984 19 8.417327941591e+02 -5.084763707069e+03 1.839538014840e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654882. IVT= 197644 IEndB= 197644 NGot= 939524096 MDV= 507043547 LenX= 507043547 LenY= 506984542 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439470294. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 1.96D+02 5.04D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 5.23D+01 1.35D+00. 135 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 1.08D-01 2.22D-02. 135 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 4.53D-05 3.84D-04. 65 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 2.35D-09 3.90D-06. 3 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 1.42D-13 4.42D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 608 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.740 0.802 177.310 0.014 -5.718 148.578 300.984 -11.300 282.716 8.949 -37.179 287.045 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4336.800S 2017-11-15T07:39:14.000+01:00 -18.74319 -18.73433 -14.03617 -14.03474 -10.03372 -10.00477 -9.94815 -9.92988 -9.90983 -9.90752 -9.90307 -9.90002 -9.89745 -9.89602 -9.89063 -9.88900 -9.88377 -9.88271 -9.87729 -0.97054 -0.94393 -0.86421 -0.83920 -0.75639 -0.74199 -0.68548 -0.68093 -0.67896 -0.66266 -0.64955 -0.59247 -0.56191 -0.55560 -0.55235 -0.54078 -0.52923 -0.50447 -0.49128 -0.45478 -0.44125 -0.43281 -0.42484 -0.40939 -0.40422 -0.40064 -0.39963 -0.38275 -0.38154 -0.37229 -0.37098 -0.36236 -0.34925 -0.34492 -0.34385 -0.34219 -0.33861 -0.33707 -0.33052 -0.32662 -0.31187 -0.30924 -0.29713 -0.29180 -0.28723 -0.27673 -0.27369 -0.27170 -0.26372 -0.26061 -0.23002 -0.22343 -0.20798 -0.20096 -0.04651 -0.01517 0.03541 0.07099 0.07861 0.08691 0.09225 0.09446 0.10248 0.10738 0.10886 0.11246 0.11434 0.11980 0.12695 0.13181 0.13774 0.14468 0.14722 0.15051 0.15530 0.16238 0.16540 0.16609 0.17386 0.17840 0.18077 0.18415 0.18609 0.18917 0.19107 0.19455 0.19881 0.20144 0.20638 0.21065 0.21420 0.21727 0.21871 0.22386 0.22576 0.22958 0.23422 0.23888 0.24861 0.25427 0.26697 0.27346 0.28120 0.28782 0.29477 0.29518 0.30554 0.31046 0.31119 0.31564 0.32158 0.32907 0.33648 0.35333 0.35533 0.36439 0.36844 0.37656 0.37912 0.38687 0.40059 0.40739 0.41405 0.41661 0.42487 0.43790 0.44672 0.45134 0.45821 0.46389 0.47512 0.48033 0.48364 0.48958 0.49606 0.50738 0.51245 0.51884 0.53047 0.53520 0.54881 0.59134 0.61050 0.63393 0.65400 0.66638 0.68249 0.69164 0.71163 0.72112 0.72636 0.74752 0.78805 0.80348 0.81622 0.81885 0.83740 0.86161 0.87027 0.88382 0.90698 0.90886 0.92294 0.93492 0.94449 0.95636 0.97136 0.97766 0.99466 1.01017 1.01621 1.04037 1.04444 1.07228 1.08600 1.09143 1.10172 1.10584 1.11461 1.12275 1.12454 1.13382 1.14423 1.15452 1.16968 1.17576 1.19015 1.20466 1.20798 1.21803 1.23789 1.24603 1.27091 1.29870 1.31284 1.36202 1.38479 1.40329 1.42415 1.45847 1.51692 1.54717 1.68509 1.75985 22.38198 22.44847 22.46370 22.50596 22.58454 22.59721 22.60363 22.61294 22.61793 22.64776 22.66006 22.67264 22.67721 22.67883 22.69848 31.49523 31.54246 41.55251 41.57563 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 O O N N 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 -0.238302 -0.265778 -0.264881 -0.378277 -0.004176 -0.021917 -0.429063 -0.419467 -0.399198 -0.394612 -0.424611 -0.457318 -0.390370 -0.397179 -0.410994 -0.378273 0.179932 0.195345 -0.775283 0.249964 0.250689 0.214149 0.194220 0.211517 0.243543 0.197527 0.196011 0.195359 0.199693 0.248391 0.196205 0.207800 0.214042 0.197881 0.194558 0.199810 0.207180 0.213082 0.182862 0.195288 0.205548 0.313747 0.230137 0.253504 0.261713 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 O O N N C C C C C C C C C C C C C C C -0.238302 -0.265778 -0.264881 -0.064530 0.245788 0.228772 -0.020694 0.035594 -0.005661 0.000440 0.019985 -0.035475 0.002070 0.009811 -0.015050 0.022563 0.179932 0.195345 -0.029929 0.00000 1.74061738e+00 -5.95005329e-01 -3.39016523e-01 2.03740319e+02 8.01835114e-01 1.77309802e+02 1.41664432e-02 -5.71797239e+00 1.48577814e+02 -26.9911 -9.5368 -5.9371 -0.0004 0.0002 0.0005 8.8064 35.7244 39.3821 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.6382 35.4871 39.2251 52.6334 63.2403 79.5573 92.0439 110.2402 124.6988 162.4485 187.3134 207.6377 220.8484 230.9901 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