Gaussian 09 GINC-KIMIK2032 CBGUSER 000289982 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 332.22169999999977 0 1 AuxInfo=1/0/N:26,24,25,22,23,18,19,16,17,11,10,12,21,20,15,6,7,8,9,13,14,3,4,5,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,20.3,21.3,23.1,24.1/rA:46OOOO1O1CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s2s7;s8s9;s6;s3s7;s1s4s11;s2s5;s14;s15;s15;s16;s17;s18s19;s20;s21;s21;s22;s23;s24s25;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s3;s16;s17;s18;s19;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32252.inp" -scrdir="/scratch/" chk=000289982.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 000289982 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 8 13 9 14 12 37 13 14 7 8 11 27 9 12 28 10 29 10 30 31 32 13 33 34 35 36 15 16 17 18 38 19 39 20 40 20 41 21 22 23 24 42 25 43 26 44 26 45 46 1.4589 1.3927 1.4703 1.3756 1.4272 0.9961 1.199 1.2154 1.5422 1.5615 1.5353 1.1111 1.5461 1.5409 1.1176 1.5292 1.1051 1.5288 1.1128 1.1159 1.1037 1.5117 1.1069 1.1092 1.1054 1.107 1.4772 1.4058 1.404 1.3935 1.094 1.3943 1.0941 1.4058 1.0901 1.4051 1.0904 1.4802 1.4038 1.4038 1.3972 1.0893 1.3972 1.0892 1.3987 1.0892 1.3987 1.0892 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 12 7 7 7 8 8 11 6 6 6 9 9 12 1 1 1 6 6 10 2 2 2 7 7 10 8 8 8 9 9 31 6 6 6 13 13 33 3 3 3 7 7 35 1 1 4 2 2 5 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 20 20 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 2 3 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 14 37 8 11 27 11 27 27 9 12 28 12 28 28 6 10 29 10 29 29 7 10 30 10 30 30 9 31 32 31 32 32 13 33 34 33 34 34 7 35 36 35 36 36 4 11 11 5 15 15 16 17 17 18 38 38 19 39 39 20 40 40 20 41 41 19 21 21 22 23 23 24 42 42 25 43 43 26 44 44 26 45 45 25 46 46 111.3773 118.948 110.9954 106.7459 113.8513 110.9401 104.6859 110.5046 109.8767 107.2084 111.8657 110.3035 110.562 108.704 108.1622 107.1104 108.3836 104.0919 108.4914 114.3981 113.9232 110.0438 103.2404 107.0337 108.892 112.7831 114.3648 107.5 109.8981 112.0272 110.3918 111.5439 105.5025 106.2372 112.419 112.8189 110.3667 109.7052 105.3393 111.5902 108.8844 102.719 111.0825 112.6952 109.5158 118.8733 110.3238 130.7976 121.2532 110.9148 127.825 118.2164 121.585 120.1985 119.8528 119.5305 120.6167 119.8313 119.6655 120.5032 120.0973 120.0638 119.8372 120.1374 119.9994 119.8612 119.8827 120.0396 120.0777 120.0652 120.0773 119.8575 119.9165 119.9926 120.0895 119.9165 119.9938 120.0879 120.1775 119.843 119.9795 120.1775 119.8456 119.9769 119.9536 120.0224 120.0241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 8 8 14 14 14 9 9 37 37 37 8 8 8 11 11 11 27 27 27 7 7 7 11 11 11 27 27 27 7 7 7 8 8 8 27 27 27 6 6 6 12 12 12 28 28 28 6 6 6 9 9 9 28 28 28 1 1 1 6 6 6 29 29 29 2 2 2 7 7 7 30 30 30 6 6 33 33 34 34 2 2 5 5 14 14 17 17 14 14 16 16 15 15 38 38 15 15 39 39 16 16 40 40 17 17 41 41 18 18 19 19 20 20 23 23 20 20 22 22 21 21 42 42 21 21 43 43 22 22 44 44 23 23 45 45 1 1 1 1 1 2 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 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 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 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 8 8 8 13 13 9 9 9 14 14 12 12 12 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 6 10 29 4 11 7 10 30 5 15 7 35 36 9 12 28 9 12 28 9 12 28 1 10 29 1 10 29 1 10 29 13 33 34 13 33 34 13 33 34 2 10 30 2 10 30 2 10 30 3 35 36 3 35 36 3 35 36 9 31 32 9 31 32 9 31 32 8 31 32 8 31 32 8 31 32 1 4 1 4 1 4 16 17 16 17 18 38 18 38 19 39 19 39 20 40 20 40 20 41 20 41 19 21 19 21 18 21 18 21 22 23 22 23 24 42 24 42 25 43 25 43 26 44 26 44 26 45 26 45 25 46 25 46 24 46 24 46 -5.2776 111.5946 -126.804 -177.2211 3.5234 -70.6783 173.2232 52.2029 4.366 -176.5233 -47.5794 75.3927 -168.5568 -11.0139 110.3498 -129.2129 103.9785 -134.6578 -14.2205 -131.4651 -10.1013 110.336 125.8498 9.0486 -119.3558 4.8262 -111.975 119.6206 -113.4203 129.7784 1.3741 -119.0157 120.169 1.2191 -2.8132 -123.6285 117.4216 115.8594 -4.956 -123.9059 -103.3679 9.1232 137.1966 134.4513 -113.0576 15.0157 15.8652 128.3563 -103.5703 -161.6425 76.6479 -46.6717 -42.2356 -163.9452 72.7351 76.6796 -45.03 -168.3496 -119.4479 0.7288 117.6698 -3.4679 116.7088 -126.3502 125.2039 -114.6194 2.3216 113.435 -6.4282 -123.3856 -3.4799 -123.3431 119.6995 -130.6578 109.4789 -7.4784 -0.2356 -179.3744 121.8932 -57.2455 -122.4686 58.3927 174.8821 -5.2154 -6.0803 173.8221 179.8565 -0.1743 -0.0473 179.9218 -179.9161 0.0056 -0.0155 179.9062 0.0822 179.6126 -179.8866 -0.3562 0.0432 179.537 -179.8778 -0.384 -0.0546 179.9496 -179.5861 0.418 -0.0085 179.9874 -179.503 0.4928 -123.3506 56.6642 56.6535 -123.3316 179.8758 0.294 -0.139 -179.7208 179.8577 0.3419 -0.1275 -179.6432 0.2677 -179.7739 179.8491 -0.1925 0.2664 -179.7234 179.7817 -0.2081 -0.1295 179.8452 179.9121 -0.1132 -0.1385 179.8868 179.8513 -0.1234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 19306 NPrTT= 99396 LenC2= 15268 LenP2D= 47223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.68D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00262 0.00427 0.00588 0.00769 0.01022 0.01098 0.01566 0.01716 0.01740 0.01772 0.01880 0.02037 0.02047 0.02053 0.02063 0.02076 0.02087 0.02095 0.02104 0.02106 0.02107 0.02112 0.02115 0.02117 0.02121 0.02133 0.02244 0.02689 0.03349 0.03961 0.04085 0.04252 0.04442 0.04557 0.04839 0.04881 0.05175 0.05353 0.05452 0.05768 0.05889 0.06083 0.06244 0.06368 0.07001 0.07256 0.07724 0.08545 0.08724 0.09627 0.10186 0.11683 0.13786 0.14357 0.15224 0.15770 0.15980 0.15988 0.15992 0.15992 0.15995 0.15999 0.16000 0.16006 0.16673 0.17932 0.18965 0.20425 0.21959 0.22000 0.22002 0.22806 0.23090 0.23826 0.24017 0.24808 0.24990 0.25036 0.25087 0.25166 0.25506 0.26047 0.26523 0.27884 0.28192 0.28987 0.29885 0.30310 0.31053 0.32046 0.32216 0.32353 0.32652 0.32727 0.32913 0.32954 0.33035 0.33132 0.33312 0.33920 0.34344 0.34355 0.34754 0.34791 0.34845 0.34899 0.34907 0.34913 0.34957 0.34982 0.35133 0.35827 0.40894 0.41289 0.41607 0.41620 0.41656 0.43495 0.44721 0.44856 0.45216 0.45493 0.45587 0.45889 0.46266 0.47134 0.47670 0.50563 0.74899 0.88808 1.02790 RFO step: Lambda=-9.85070993D-08. 1 2 0.00073487 0.00000050 0.00000528 0.00000527 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 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 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 2.83014 2.67260 2.83448 2.63242 2.75374 1.89257 2.34304 2.39334 2.95902 2.95425 2.91861 2.08767 2.94702 2.92205 2.09050 2.89756 2.08547 2.90271 2.08617 2.08228 2.08990 2.90191 2.09130 2.08162 2.09981 2.09845 2.79949 2.68314 2.68443 2.65443 2.06896 2.65645 2.06704 2.69317 2.06928 2.69229 2.06899 2.81521 2.68917 2.68941 2.66560 2.07075 2.66560 2.07084 2.67280 2.07039 2.67278 2.07043 2.07017 1.93012 2.02130 1.92900 1.84810 2.00817 1.91836 1.80884 1.92818 1.94606 1.86604 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0.00000 0.00000 2.83032 2.67251 2.83455 2.63234 2.75370 1.89263 2.34307 2.39337 2.95900 2.95418 2.91847 2.08769 2.94700 2.92212 2.09051 2.89749 2.08548 2.90273 2.08617 2.08225 2.08993 2.90200 2.09128 2.08167 2.09986 2.09841 2.79947 2.68313 2.68441 2.65442 2.06896 2.65644 2.06705 2.69316 2.06928 2.69230 2.06899 2.81524 2.68916 2.68940 2.66559 2.07075 2.66560 2.07084 2.67280 2.07039 2.67277 2.07043 2.07017 1.92998 2.02151 1.92869 1.84805 2.00817 1.91845 1.80896 1.92799 1.94606 1.86605 1.96340 1.91885 1.94206 1.89573 1.87712 1.84160 1.91564 1.85849 1.86459 1.99248 1.98537 1.92709 1.86810 1.87249 1.86167 1.94989 1.98332 1.84665 1.95955 1.90383 1.96099 1.90604 1.88580 1.83384 1.95654 1.99730 1.87984 1.92095 1.87248 1.97266 1.91563 1.87362 1.90046 1.92156 1.87757 2.12808 1.90352 2.25147 2.13705 1.96634 2.17979 2.07030 2.12767 2.08511 2.09763 2.07294 2.11256 2.09329 2.08533 2.10427 2.11342 2.08260 2.08675 2.11683 2.07841 2.08728 2.06003 2.11098 2.11216 2.11021 2.11065 2.06232 2.11074 2.08845 2.08351 2.11081 2.08865 2.08316 2.09907 2.08913 2.09496 2.09895 2.08930 2.09489 2.08448 2.09936 2.09935 0.24673 2.24993 -1.87694 -3.13441 0.02177 -1.26749 2.99588 0.86117 -0.03235 3.10630 -0.20807 1.91708 -2.33035 0.03633 2.17327 -2.01846 2.02284 -2.12341 -0.03195 -2.04631 0.09062 2.18208 1.71390 -0.32426 -2.53476 -0.40639 -2.44456 1.62813 -2.49294 1.75208 -0.45841 -1.59363 2.65275 0.51535 0.41552 -1.62128 2.52450 2.48966 0.45285 -1.68455 -1.76030 0.26353 2.44052 2.37265 -1.88670 0.29029 0.30959 2.33343 -1.77277 -3.08571 1.06381 -0.99068 -0.99225 -3.12591 1.10278 1.08199 -1.05167 -3.10616 -1.49695 0.64802 2.73775 0.49152 2.63649 -1.55696 2.70625 -1.43196 0.65777 1.59648 -0.54758 -2.63971 -0.46647 -2.61053 1.58052 -2.62286 1.51627 -0.57586 -0.28413 2.87340 1.80452 -1.32114 -2.44262 0.71490 3.01612 -0.14182 -0.12850 2.99675 3.13383 -0.01862 0.00817 3.13890 -3.12424 -0.00827 0.00087 3.11684 -0.01004 3.10056 -3.14052 -0.02993 -0.00823 3.09385 -3.12392 -0.02184 0.00277 -3.13508 -3.10776 0.03758 0.00641 -3.13893 -3.09548 0.04237 -2.58830 0.55266 0.55715 -2.58507 3.13994 0.03198 -0.00104 -3.10900 -3.14153 0.03633 -0.00055 -3.10588 0.00142 -3.13154 3.10947 -0.02348 0.00177 -3.12974 3.10721 -0.02429 -0.00019 3.14043 3.13273 -0.00983 -0.00138 3.14118 3.13009 -0.01053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000015 0.003515 0.000735 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.854729e-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 1 1 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 8 13 9 14 12 37 13 14 7 8 11 27 9 12 28 10 29 10 30 31 32 13 33 34 35 36 15 16 17 18 38 19 39 20 40 20 41 21 22 23 24 42 25 43 26 44 26 45 46 1.4976 1.4143 1.4999 1.393 1.4572 1.0015 1.2399 1.2665 1.5658 1.5633 1.5445 1.1047 1.5595 1.5463 1.1062 1.5333 1.1036 1.536 1.104 1.1019 1.1059 1.5356 1.1067 1.1015 1.1112 1.1105 1.4814 1.4199 1.4205 1.4047 1.0948 1.4057 1.0938 1.4252 1.095 1.4247 1.0949 1.4897 1.423 1.4232 1.4106 1.0958 1.4106 1.0958 1.4144 1.0956 1.4144 1.0956 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 12 7 7 7 8 8 11 6 6 6 9 9 12 1 1 1 6 6 10 2 2 2 7 7 10 8 8 8 9 9 31 6 6 6 13 13 33 3 3 3 7 7 35 1 1 4 2 2 5 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 20 20 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 2 3 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 14 37 8 11 27 11 27 27 9 12 28 12 28 28 6 10 29 10 29 29 7 10 30 10 30 30 9 31 32 31 32 32 13 33 34 33 34 34 7 35 36 35 36 36 4 11 11 5 15 15 16 17 17 18 38 38 19 39 39 20 40 40 20 41 41 19 21 21 22 23 23 24 42 42 25 43 43 26 44 44 26 45 45 25 46 46 110.5875 115.8118 110.5234 105.8882 115.0596 109.9142 103.6388 110.4764 111.5008 106.9161 112.5048 109.9445 111.2631 108.6243 107.5412 105.5183 109.7532 106.4883 106.8315 114.1625 113.7512 110.4073 107.0331 107.2857 106.6661 111.7284 113.6352 105.808 112.2692 109.0843 112.3547 109.2098 108.0482 105.0681 112.0851 114.4456 107.6937 110.0811 107.2896 113.0164 109.7451 107.3693 108.895 110.0941 107.576 121.9315 109.054 129.0079 122.436 112.6643 124.8995 118.6206 121.908 119.4649 120.1865 118.771 121.0395 119.9382 119.4829 120.5625 121.0919 119.3209 119.5634 121.2866 119.0805 119.5946 118.0284 120.9524 121.0189 120.9057 120.9347 118.1596 120.9384 119.6601 119.3738 120.9417 119.6729 119.3531 120.2682 119.6968 120.0331 120.2621 119.707 120.0284 119.4299 120.2852 120.2849 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 8 8 14 14 14 9 9 37 37 37 8 8 8 11 11 11 27 27 27 7 7 7 11 11 11 27 27 27 7 7 7 8 8 8 27 27 27 6 6 6 12 12 12 28 28 28 6 6 6 9 9 9 28 28 28 1 1 1 6 6 6 29 29 29 2 2 2 7 7 7 30 30 30 6 6 33 33 34 34 2 2 5 5 14 14 17 17 14 14 16 16 15 15 38 38 15 15 39 39 16 16 40 40 17 17 41 41 18 18 19 19 20 20 23 23 20 20 22 22 21 21 42 42 21 21 43 43 22 22 44 44 23 23 45 1 1 1 1 1 2 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 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 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 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 8 8 8 13 13 9 9 9 14 14 12 12 12 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 6 10 29 4 11 7 10 30 5 15 7 35 36 9 12 28 9 12 28 9 12 28 1 10 29 1 10 29 1 10 29 13 33 34 13 33 34 13 33 34 2 10 30 2 10 30 2 10 30 3 35 36 3 35 36 3 35 36 9 31 32 9 31 32 9 31 32 8 31 32 8 31 32 8 31 32 1 4 1 4 1 4 16 17 16 17 18 38 18 38 19 39 19 39 20 40 20 40 20 41 20 41 19 21 19 21 18 21 18 21 22 23 22 23 24 42 24 42 25 43 25 43 26 44 26 44 26 45 26 45 25 46 25 46 24 46 24 14.0766 128.8488 -107.6063 -179.5209 1.3348 -72.6479 171.6294 49.321 -1.8573 177.9927 -11.7687 109.9875 -133.3691 2.0691 124.5012 -115.6711 115.8807 -121.6871 -1.8595 -117.2692 5.1629 124.9906 98.2078 -18.5651 -145.2145 -23.2741 -140.0469 93.3037 -142.8247 100.4024 -26.2469 -91.2684 152.0576 29.5937 23.8463 -92.8277 144.7084 142.6937 26.0198 -96.4441 -100.8454 15.1069 139.8436 135.949 -108.0987 16.638 17.7574 133.7097 -101.5536 -176.8475 60.9193 -56.7957 -56.9013 -179.1345 63.1506 61.9413 -60.2919 -178.0069 -85.7777 37.1165 156.8479 28.1529 151.0471 -89.2214 155.0468 -82.059 37.6725 91.4633 -31.3766 -151.2467 -26.7266 -149.5664 90.5634 -150.2883 86.8718 -32.9983 -16.3577 164.577 103.2853 -75.7801 -140.0495 40.8851 172.7944 -8.1375 -7.36 171.7081 179.5656 -1.0651 0.4742 179.8435 -179.0143 -0.4801 0.0461 178.5803 -0.58 177.6393 -179.9348 -1.7155 -0.4717 177.2658 -178.9899 -1.2524 0.1596 -179.635 -178.0555 2.1499 0.3687 -179.8369 -177.3574 2.437 -148.3095 31.6528 31.9021 -148.1357 179.905 1.8309 -0.0583 -178.1323 -179.994 2.0845 -0.0307 -177.9523 0.0784 -179.4258 178.1579 -1.3462 0.1 -179.3222 178.0281 -1.3941 -0.0087 179.9354 179.4938 -0.5622 -0.0796 179.9763 179.3407 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.22169999999977 AuxInfo=1/0/N:26,24,25,22,23,18,19,16,17,11,10,12,21,20,15,6,7,8,9,13,14,3,4,5,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,20.3,21.3,23.1,24.1/rA:46OOOO1O1CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s2s7;s8s9;s6;s3s7;s1s4s11;s2s5;s14;s15;s15;s16;s17;s18s19;s20;s21;s21;s22;s23;s24s25;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s3;s16;s17;s18;s19;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.849397 0.000000 5.788097 3.740855 0.000000 2.233742 4.834480 7.138714 0.000000 5.789009 2.259265 2.905736 6.577527 0.000000 2.430487 3.361628 3.792990 3.618605 4.455985 0.000000 3.530863 2.471927 2.455502 4.686925 3.014363 1.542232 0.000000 1.458939 3.353131 4.504579 3.473404 5.028576 1.561492 2.490877 0.000000 3.467813 1.470293 2.796259 4.953315 2.730483 2.485915 1.546100 2.466172 0.000000 2.423705 2.351338 4.056094 4.342926 4.191199 2.508296 2.501691 1.529242 1.528838 0.000000 2.384758 3.782385 4.975835 2.468036 4.961223 1.535256 2.578824 2.451691 3.467192 3.442900 0.000000 4.781191 3.673492 1.427185 6.067611 3.466615 2.553977 1.540860 3.514588 2.537344 3.532220 3.785474 0.000000 1.392656 4.037215 6.012600 1.198976 5.738051 2.437221 3.570232 2.355676 3.911240 3.342152 1.511677 4.914075 0.000000 5.121359 1.375588 3.714284 5.819765 1.215404 4.282685 3.083699 4.598083 2.451911 3.660996 4.599682 3.991911 5.092873 0.000000 5.815848 2.350535 5.170434 6.138332 2.421001 5.408368 4.405789 5.606832 3.733527 4.660166 5.408121 5.435133 5.667172 1.477168 0.000000 7.184504 3.645325 5.804208 7.382655 2.902904 6.584584 5.451278 6.927372 4.911907 5.982131 6.562079 6.272893 6.949058 2.474246 1.405787 0.000000 5.443738 2.707390 6.163785 5.557633 3.658429 5.630875 4.959904 5.564428 4.172237 4.669061 5.418038 6.218000 5.307178 2.515084 1.403975 2.435756 0.000000 8.067736 4.771393 7.195805 8.026032 4.293473 7.731933 6.714842 7.995548 6.137643 7.058001 7.540142 7.625345 7.770845 3.758873 2.422458 1.393495 2.805633 0.000000 6.568117 4.100913 7.489069 6.390622 4.836217 6.939631 6.323681 6.850691 5.564549 5.987528 6.570961 7.581041 6.348046 3.786133 2.421346 2.804694 1.394330 2.432900 0.000000 7.805207 4.957669 7.941663 7.592136 5.095572 7.891143 7.092609 7.967664 6.415461 7.065355 7.548932 8.203921 7.513701 4.274966 2.798223 2.425449 2.426097 1.405792 1.405142 0.000000 9.032630 6.402388 9.414099 8.633282 6.552327 9.277439 8.542915 9.315002 7.866999 8.436258 8.831411 9.675466 8.698522 5.755155 4.278469 3.779254 3.780187 2.500157 2.500078 1.480246 0.000000 9.539184 7.066812 10.244483 9.239098 7.455240 10.044094 9.365351 9.881780 8.514249 8.913393 9.655069 10.530046 9.349702 6.576355 5.127630 4.786486 4.434923 3.594269 3.109560 2.498733 1.403758 0.000000 9.891529 7.325398 10.129759 9.261780 7.241234 9.994949 9.264254 10.199989 8.775647 9.439826 9.420897 10.362199 9.390804 6.567210 5.128039 4.434233 4.787530 3.109577 3.594128 2.498882 1.403755 2.429630 0.000000 10.794186 8.450963 11.620701 10.359248 8.807096 11.372802 10.728285 11.208604 9.902026 10.271816 10.910567 11.903418 10.561792 7.952272 6.492851 6.066787 5.795522 4.787506 4.437626 3.780046 2.424702 1.397222 2.799467 0.000000 11.103567 8.667070 11.520371 10.376306 8.627778 11.328071 10.639624 11.487640 10.126401 10.729307 10.702459 11.755357 10.595513 7.944762 6.493175 5.794778 6.067820 4.437620 4.787422 3.780147 2.424702 2.799467 1.397225 2.422096 0.000000 11.518327 9.166632 12.204987 10.884695 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10.902304 10.925411 9.250093 6.048643 4.545713 4.570142 2.265345 0.000000 9.327859 7.383758 9.508209 8.494042 6.825057 9.962211 9.065288 10.121673 8.755551 9.781971 9.591325 9.972670 8.966065 6.383989 5.032319 4.040794 5.035946 2.754434 4.066675 2.751132 2.184133 3.438504 1.095843 3.915670 2.169340 3.437359 10.977585 8.183264 11.164993 8.988064 9.566780 10.731157 10.550395 9.036274 10.336192 10.905582 8.528994 4.548048 6.042424 2.258815 4.567620 4.350780 0.000000 10.247439 9.162373 12.519670 9.563361 9.748725 11.867707 11.392278 11.383080 10.652581 11.057513 11.458439 12.667579 10.259578 8.794189 7.357072 7.112970 6.447235 5.899069 5.080293 4.705644 3.453650 2.172856 3.915805 1.095602 3.437621 2.179905 12.971483 10.793078 12.188031 11.052109 10.390068 12.035754 12.297800 11.311567 13.239058 13.363230 11.579971 8.040786 6.972373 6.039484 4.544953 2.490942 5.011268 0.000000 11.378750 9.673945 11.993640 10.375893 9.283803 12.254392 11.456391 12.313146 11.099188 12.014236 11.775353 12.427994 11.011086 8.771023 7.356910 6.444530 7.115128 5.078734 5.899130 4.706232 3.453886 3.915953 2.172986 3.437606 1.095626 2.179862 13.296916 10.581006 13.313106 11.364189 11.691217 12.991498 12.678180 11.242780 12.784120 13.350086 11.012472 6.976427 8.033922 4.539418 6.039334 5.011440 2.490810 4.346371 0.000000 11.782024 10.423947 13.322850 10.842576 10.525912 13.091156 12.468678 12.867926 11.917256 12.572420 12.595978 13.617482 11.575102 9.775716 8.294933 7.676341 7.679091 6.293021 6.294213 5.440336 3.950593 3.443088 3.443023 2.182512 2.182497 1.095487 14.182177 11.708789 13.770015 12.258922 12.054567 13.568838 13.455574 12.242419 14.075549 14.441721 12.344876 8.423057 8.417269 6.040006 6.043224 4.341482 4.341267 2.515213 2.515131 0.000000 0.4203198 0.0858630 0.0768186 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= 283 283 283 285 285 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 19306 NPrTT= 99396 LenC2= 15334 LenP2D= 47325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.60D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 284 284 284 284 284 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1186.40163748026 -1186.38571004591 0.015927434348 -1186.69447572676 -0.308765680854 -1186.65324926185 0.041226464914 -1186.82283247605 -0.169583214202 -1186.84772700275 -0.024894526699 -1186.84851311944 -0.000786116688 -1186.84866607317 -0.000152953734 -1186.84869789982 -0.000031826652 -1186.84851769233 0.000180207499 -1186.84852905789 -0.000011365563 -1186.84852260376 0.000006454125 -1186.84853082156 -0.000008217800 -1186.84853114574 -0.000000324180 -1186.84853115024 -0.000000004495 -1186.84853115051 -0.000000000275 -1186.84853115056 -0.000000000046 -1186.84853115054 0.000000000017 -1186.84853115 18 1.182420833037e+03 -7.169513929716e+03 2.600467767078e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 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. -6.30080401e-01 3.56726973e-01 -4.04457991e-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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003678725 -0.001625732 0.009423114 -0.009454594 -0.012284184 0.013779921 -0.013068837 0.024598131 -0.004497109 -0.025978683 -0.066609234 0.004748274 0.007944829 0.047374429 -0.052774288 0.004984640 0.001069871 -0.005582750 0.002260132 0.001713093 -0.006629166 0.010219511 0.003872402 0.006140993 -0.003335530 0.005313473 0.005161552 0.003407186 0.008639576 0.012463615 -0.000365489 -0.001408457 -0.013761601 0.004809624 0.001171901 -0.000610586 0.016400640 0.036123089 -0.005039519 -0.009770953 -0.035790038 0.038531100 0.004839951 0.005868386 -0.005445570 0.000728357 0.006803906 -0.008172031 0.008551190 -0.005835650 0.008323880 -0.003077340 0.002374842 -0.006436576 0.001890944 -0.002585242 0.006527806 -0.010665282 -0.003570703 0.001990524 0.009856776 0.003550587 -0.002051521 0.002754037 -0.000501300 0.006597478 -0.000716048 0.001325238 -0.006988687 -0.003449222 0.000401006 0.010187451 -0.005766602 -0.003745927 -0.008245399 -0.010252251 -0.003739463 0.002160565 -0.003783141 0.000814662 0.001859735 0.006487008 0.003515386 0.004087757 -0.001382446 0.004544045 -0.003288792 0.003533195 -0.005738692 -0.002988227 0.005319532 0.002858431 -0.006249255 0.001820158 0.000860000 -0.001637595 -0.000855844 -0.001755571 0.003642630 0.001898790 -0.000799787 0.003660702 0.004898403 -0.007319457 -0.001349986 0.001699733 -0.006959680 -0.000672815 0.000546762 -0.000981583 0.002852821 0.001461241 0.000641327 -0.000165323 -0.000447382 0.000489463 -0.000926206 -0.003097772 0.001099206 -0.000915378 -0.000998690 -0.002453782 0.001624428 0.002759180 0.002142882 0.002652047 0.002335136 -0.000323331 -0.003785688 -0.001787202 0.000404892 0.004084389 -0.002479407 -0.001966101 -0.003202400 -0.004352965 -0.001576309 0.000915688 0.066609234 0.011596828 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1186.87341021587 -1186.87344619635 -0.000035980485 -1186.87344544109 0.000000755263 -1186.87344642868 -0.000000987593 -1186.87344650725 -0.000000078570 -1186.87344652880 -0.000000021544 -1186.87344653010 -0.000000001303 -1186.87344653013 -0.000000000025 -1186.87344653018 -0.000000000057 -1186.87344653 9 1.181158071643e+03 -7.171266507534e+03 2.602143570998e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.818400 -18.808063 -18.774959 -18.764176 -18.737228 -10.043102 -10.033225 -9.980568 -9.978058 -9.948734 -9.940330 -9.936213 -9.934332 -9.932951 -9.928861 -9.928446 -9.923979 -9.923280 -9.922106 -9.919695 -9.918427 -9.916281 -9.916036 -9.915860 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13246 0.85919 0.95842 0.89606 1.15778 1.07435 1.16564 0.35472 0.27398 0.34177 1.13240 0.85923 0.94898 0.91712 0.98861 1.23136 1.19582 0.19346 0.42401 0.37836 1.13230 0.85954 0.94082 0.90091 1.02271 1.12674 1.30292 0.23346 0.41882 0.51931 1.13254 0.85913 0.98080 0.84496 1.04138 1.04974 1.28292 0.29728 0.27772 0.43634 1.13247 0.85925 0.96445 0.87229 1.28445 1.04521 1.06358 0.44998 0.32338 0.29930 1.17433 0.81406 0.72223 0.59881 0.91254 0.86168 0.84689 0.17906 0.03862 0.04361 1.17434 0.81402 0.72629 0.58875 0.88888 0.86331 0.87158 0.15323 0.05400 0.08367 1.17451 0.81397 0.74764 0.57419 0.83374 0.80268 0.89140 0.14344 0.05112 0.08265 1.17450 0.81395 0.74630 0.59116 0.68873 0.94955 0.89148 -0.02244 0.19712 0.04839 1.17425 0.81413 0.72629 0.65113 0.91040 0.86895 0.90803 0.17995 0.08701 0.17876 1.17424 0.81419 0.72709 0.66061 0.90900 0.87879 0.90308 0.20911 0.11073 0.19678 1.17442 0.81419 0.74103 0.62516 0.85844 0.80636 0.91418 0.10562 0.11595 0.17954 1.17469 0.81398 0.80617 0.26347 0.80280 0.79705 0.82321 0.10336 0.07676 0.13383 1.17460 0.81378 0.80491 0.24410 0.88689 0.77851 0.78642 0.04388 0.13588 0.11259 1.17431 0.81389 0.75080 0.47772 0.88541 0.86461 0.87153 -0.05876 0.00719 0.00884 1.17440 0.81397 0.75324 0.57263 0.91478 0.85005 0.84069 0.04437 0.20513 0.19159 1.17440 0.81392 0.75353 0.58753 0.95055 0.82842 0.82509 0.11703 0.13136 0.15953 1.17437 0.81398 0.74923 0.57120 0.93576 0.84441 0.83779 0.14304 0.13897 0.18016 1.17437 0.81398 0.74979 0.56944 0.91220 0.86112 0.84384 0.03010 0.21242 0.21597 1.17441 0.81384 0.75909 0.45533 0.91303 0.83577 0.83589 -0.13322 -0.03508 0.01568 1.17436 0.81386 0.75446 0.45094 0.89248 0.79401 0.91356 -0.09203 0.18301 -0.22461 1.17439 0.81401 0.75202 0.56067 0.91626 0.77783 0.91659 0.12301 0.21907 0.13406 1.17439 0.81401 0.75188 0.56023 0.90140 0.78293 0.92643 0.07059 0.22558 0.18084 1.17442 0.81412 0.75505 0.52877 0.89971 0.77669 0.92786 0.00433 0.22591 0.12805 1.17442 0.81412 0.75500 0.52893 0.90992 0.77535 0.91906 0.08937 0.20199 0.06706 1.17443 0.81416 0.75669 0.53258 0.92103 0.77677 0.90157 0.14623 0.22426 -0.01094 0.51527 0.22954 0.51513 0.21124 0.51814 0.22264 0.51250 0.18754 0.50512 0.22241 0.50899 0.26902 0.50632 0.23224 0.50765 0.22822 0.51529 0.28639 0.51570 0.29348 0.46180 0.16092 0.51077 0.22091 0.50989 0.21062 0.51584 0.23984 0.51537 0.23727 0.51650 0.24314 0.51658 0.24416 0.51573 0.25514 0.51577 0.25528 0.51550 0.25174 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 O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.214377 -0.269346 -0.457517 -0.202810 -0.294348 -0.191823 -0.218071 -0.115339 -0.078733 -0.498897 -0.583617 -0.334879 0.204671 0.218428 0.204443 -0.360842 -0.341352 -0.388897 -0.383232 0.365268 0.339951 -0.387910 -0.388265 -0.234898 -0.235236 -0.236770 0.255188 0.273631 0.259218 0.299959 0.272476 0.221991 0.261440 0.264129 0.198322 0.190819 0.377284 0.268318 0.279483 0.244318 0.247364 0.240364 0.239259 0.229131 0.228948 0.232760 0.00000 1.73796952e-01 -1.36124507e-01 5.00226451e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4417 -0.3460 1.2714 1.3898 -104.9636 -175.5732 -152.0143 -1.2435 4.2578 11.7990 39.2201 -31.3895 -7.8306 -1.2435 4.2578 11.7990 45.4003 40.4155 88.4604 -39.9436 -75.2629 30.4610 -42.9576 -32.2950 52.6687 81.7537 -12421.5002 -2542.7963 -1494.2620 -488.0000 864.6507 -853.6326 583.1965 821.5143 517.9341 -2942.8024 -2577.6000 -708.9341 229.4470 366.2479 -307.9580 0 -1186.8734465 5.451E-9 1.753E-5 29.1591745,-23.3373442,-5.8218304,-0.9245186,3.165584,8.7722584 C01 [X(C21H20O5)] 0.173797 -0.1361245 0.5002265 @ -0.000050121 -0.000057475 -0.000026141 -0.000035827 0.000017406 -0.000008800 0.000094280 0.000041792 0.000011831 -0.000003957 0.000015012 -0.000002881 -0.000035011 -0.000007806 -0.000006829 0.000004538 0.000003211 -0.000031785 0.000007639 0.000007518 -0.000005842 0.000005512 0.000046816 -0.000010222 0.000013650 -0.000042144 0.000002330 -0.000011220 -0.000027472 -0.000004305 0.000020470 0.000021211 -0.000014030 -0.000024281 0.000003834 0.000004345 0.000034824 -0.000012828 0.000050336 0.000002094 -0.000000058 0.000054656 0.000008267 -0.000004479 -0.000011163 -0.000004971 0.000005997 0.000007948 -0.000002917 -0.000003687 -0.000003850 0.000006140 0.000002926 -0.000000741 0.000007199 0.000005944 -0.000003394 -0.000001636 0.000005114 0.000003611 -0.000002301 0.000002409 0.000001381 -0.000004404 -0.000003968 -0.000002393 -0.000003775 0.000003659 0.000004033 0.000004989 0.000006766 0.000000636 0.000004554 0.000006315 -0.000001236 0.000001952 0.000004272 0.000000073 0.000013321 -0.000009408 0.000017657 -0.000007240 -0.000016414 0.000011476 -0.000005305 -0.000006725 0.000003006 0.000008451 -0.000002804 0.000001953 0.000008106 0.000007571 -0.000001975 0.000013060 0.000001548 -0.000003876 -0.000007001 -0.000002282 -0.000014466 -0.000023630 0.000015260 -0.000000372 -0.000000180 -0.000019595 -0.000003633 -0.000003067 0.000009925 -0.000011726 -0.000034349 -0.000037822 -0.000009440 0.000000823 0.000000828 -0.000000383 0.000005026 0.000000270 0.000000572 0.000004648 0.000004215 0.000000957 0.000001456 0.000000590 -0.000001887 -0.000003709 -0.000000025 0.000001057 -0.000003326 0.000002894 0.000002243 -0.000001275 0.000001550 -0.000001188 -0.000000997 0.000006075 0.000002373 -0.000000500 0.000004062 0.000000085 332.22169999999977 AuxInfo=1/0/N:26,24,25,22,23,18,19,16,17,11,10,12,21,20,15,6,7,8,9,13,14,3,4,5,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,20.3,21.3,23.1,24.1/rA:46OOOO1O1CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s2s7;s8s9;s6;s3s7;s1s4s11;s2s5;s14;s15;s15;s16;s17;s18s19;s20;s21;s21;s22;s23;s24s25;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s3;s16;s17;s18;s19;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000289982 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C21H20O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 332.22169999999977 0 1 AuxInfo=1/0/N:26,24,25,22,23,18,19,16,17,11,10,12,21,20,15,6,7,8,9,13,14,3,4,5,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,20.3,21.3,23.1,24.1/rA:46OOOO1O1CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s2s7;s8s9;s6;s3s7;s1s4s11;s2s5;s14;s15;s15;s16;s17;s18s19;s20;s21;s21;s22;s23;s24s25;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s3;s16;s17;s18;s19;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1113.inp" -scrdir="/scratch/" chk=000289982-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 000289982 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000267 0.000071 0.084919 0.025306 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.477001e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2201.0913750316 300 704 300 93 93 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 46 46 46 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 0 332.22169999999977 AuxInfo=1/0/N:26,24,25,22,23,18,19,16,17,11,10,12,21,20,15,6,7,8,9,13,14,3,4,5,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,20.3,21.3,23.1,24.1/rA:46OOOO1O1CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s2s7;s8s9;s6;s3s7;s1s4s11;s2s5;s14;s15;s15;s16;s17;s18s19;s20;s21;s21;s22;s23;s24s25;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s3;s16;s17;s18;s19;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.165598 0.000000 5.716844 3.907448 0.000000 2.322154 4.297237 6.767537 0.000000 5.240920 2.331752 2.853706 5.932645 0.000000 2.437154 3.384553 3.890938 3.647981 4.561274 0.000000 3.270464 2.512596 2.505295 4.381228 3.093842 1.565847 0.000000 1.497645 3.173088 4.790604 3.572967 4.990221 1.563320 2.497226 0.000000 3.147340 1.499944 2.995514 4.730945 2.740176 2.510968 1.559494 2.448215 0.000000 2.479160 2.441121 4.239129 4.611228 4.233525 2.486612 2.483038 1.533325 1.536050 0.000000 2.403402 3.984561 4.954531 2.508449 5.182284 1.544463 2.624104 2.442953 3.626986 3.661676 0.000000 4.705317 3.735191 1.457218 5.820058 3.517861 2.587735 1.546281 3.663402 2.563592 3.480949 3.742251 0.000000 1.414278 3.640520 5.802580 1.239883 5.335370 2.444720 3.331646 2.394310 3.744636 3.542367 1.535627 4.751810 0.000000 4.400856 1.393016 3.750899 5.063727 1.266503 4.309429 3.104759 4.439919 2.451507 3.729508 4.773663 4.021344 4.579719 0.000000 4.990731 2.392800 5.162886 5.202202 2.438356 5.413270 4.405059 5.411617 3.772270 4.821303 5.563619 5.437003 5.059724 1.481424 0.000000 6.378314 3.696714 5.722123 6.392968 2.897307 6.609200 5.458679 6.757132 4.942230 6.125787 6.726150 6.265909 6.333481 2.495138 1.419857 0.000000 4.574336 2.775803 6.225818 4.582025 3.708807 5.619685 4.963864 5.345480 4.271294 4.938032 5.552605 6.237927 4.681826 2.537154 1.420537 2.453195 0.000000 7.230892 4.838685 7.115693 6.966560 4.299603 7.750840 6.721293 7.813598 6.195367 7.256520 7.695068 7.615948 7.127412 3.790066 2.448413 1.404663 2.825001 0.000000 5.707831 4.180289 7.523913 5.354115 4.880262 6.926878 6.325234 6.634693 5.676825 6.291256 6.692727 7.591084 5.711547 3.816866 2.446870 2.820562 1.405733 2.443173 0.000000 6.969759 5.061383 7.939690 6.533044 5.147740 7.916398 7.120487 7.788474 6.532741 7.355888 7.705626 8.226565 6.882741 4.335531 2.854597 2.464093 2.466978 1.425164 1.424699 0.000000 8.209692 6.517006 9.407192 7.569262 6.610364 9.303119 8.573324 9.138038 7.999671 8.757297 8.981748 9.697169 8.074541 5.825203 4.344339 3.828856 3.831591 2.536608 2.537040 1.489743 0.000000 8.534820 7.151667 10.379208 7.935672 7.598996 9.936251 9.347574 9.571356 8.650911 9.202025 9.597998 10.571809 8.516139 6.677749 5.220472 4.954230 4.411668 3.774696 3.030085 2.534196 1.423048 0.000000 9.309416 7.521415 10.024172 8.496726 7.263717 10.200130 9.393744 10.200712 8.961542 9.853995 9.816495 10.412283 9.033657 6.660515 5.220256 4.408638 4.956527 3.028534 3.774621 2.534672 1.423177 2.441730 0.000000 9.840088 8.559194 11.746891 9.109454 8.954525 11.291762 10.729757 10.927092 10.058777 10.593077 10.883729 11.953338 9.776081 8.067171 6.600232 6.231420 5.810090 4.956997 4.417017 3.831271 2.465517 1.410574 2.820243 0.000000 10.518733 8.870502 11.434281 9.601467 8.671816 11.524277 10.769740 11.482204 10.327168 11.164183 11.076276 11.812246 10.229510 8.052933 6.600090 5.807154 6.233901 4.415459 4.957458 3.831637 2.465670 2.820379 1.410575 2.442709 0.000000 10.765071 9.336906 12.234797 9.885581 9.437199 12.030352 11.384742 11.819352 10.828540 11.505375 11.571867 12.528514 10.572801 8.680243 7.199445 6.597208 6.600034 5.222699 5.223889 4.344849 2.855107 2.449787 2.449700 1.414386 1.414372 0.000000 3.325388 4.344323 4.010121 4.535869 5.294063 1.104747 2.202447 2.207436 3.235034 3.082813 2.203760 2.566153 3.346009 5.221376 6.417884 7.564370 6.700489 8.754578 8.020234 8.983615 10.382333 11.034727 11.253747 12.392715 12.587752 13.119650 0.000000 3.553957 2.490253 2.753255 4.079970 2.688519 2.203954 1.106247 3.212379 2.181219 3.306715 2.622384 2.155427 3.258545 2.696038 3.828889 4.773332 4.450820 5.988870 5.732186 6.424081 7.849879 8.716392 8.571949 10.070235 9.945069 10.632036 2.962951 0.000000 2.097383 4.224245 5.578723 4.125123 6.045549 2.252609 3.427030 1.103584 3.413768 2.220826 3.016870 4.359010 3.007968 5.519981 6.479718 7.839624 6.334620 8.874945 7.583138 8.789733 10.106303 10.458000 11.205377 11.793516 12.460887 12.736987 2.446001 4.217303 0.000000 4.218278 2.110116 2.545342 5.819199 2.532612 3.393992 2.219334 3.396134 1.103954 2.222126 4.622756 2.586879 4.844285 2.624370 4.033015 5.007062 4.769897 6.330748 6.146948 6.844941 8.324114 9.025496 9.240020 10.433456 10.619741 11.166687 3.907358 2.823217 4.238725 0.000000 2.602200 2.516632 5.098826 4.750183 4.582766 3.424366 3.415769 2.201320 2.204795 1.101895 4.362877 4.499534 3.864054 3.854392 4.697036 6.037744 4.592986 7.043727 5.860268 6.995903 8.333506 8.634188 9.523857 10.005814 10.783118 11.006738 4.105865 4.068207 2.741058 2.774528 0.000000 3.399009 3.353499 4.265248 5.588021 4.804621 2.966490 2.977015 2.164034 2.168043 1.105929 4.348727 3.520069 4.455302 4.516833 5.717426 6.950256 5.946471 8.139016 7.305726 8.322622 9.738080 10.186649 10.826738 11.581289 12.148269 12.499130 3.192848 3.974376 2.431919 2.414385 1.786715 0.000000 2.998733 5.046006 5.753902 2.928475 6.255291 2.212543 3.538053 2.989728 4.579613 4.395756 1.106666 4.431475 2.148456 5.877430 6.654926 7.814776 6.574655 8.751092 7.663276 8.708017 9.937312 10.506491 10.763487 11.758519 11.988010 12.454149 2.410201 3.639070 3.192401 5.547458 5.102346 4.940662 0.000000 3.258992 4.155984 4.791930 2.783967 4.917942 2.237603 2.763759 3.378255 3.964132 4.373179 1.101546 3.744391 2.175581 4.634773 5.347353 6.350495 5.469471 7.295781 6.540013 7.403294 8.657325 9.398683 9.357993 10.657301 10.620677 11.223840 2.842284 2.349335 4.068858 4.877874 5.085684 5.092171 1.778403 0.000000 5.155215 4.560600 2.110034 5.941038 4.227907 2.827874 2.176810 4.196567 3.518798 4.348276 3.668242 1.111171 4.930571 4.764183 6.087739 6.847002 6.868715 8.155708 8.170669 8.772849 10.210319 11.138295 10.837989 12.492591 12.225187 12.998637 2.591013 2.476735 4.807769 3.672884 5.396500 4.420054 4.187386 3.486952 0.000000 4.909427 4.242076 2.079120 6.348178 4.303117 2.813244 2.191790 3.622439 2.836801 3.347536 4.200021 1.110454 5.183671 4.738793 6.192685 7.094120 6.921010 8.454904 8.309849 9.022079 10.503952 11.302138 11.294462 12.700193 12.693228 13.349053 2.484219 3.084141 4.089986 2.726486 4.399534 3.043720 4.740492 4.440198 1.792489 0.000000 5.509930 3.273147 1.001503 6.426615 1.870795 4.016138 2.472608 4.803174 2.718963 4.165048 4.929821 2.037107 5.573768 2.864525 4.228449 4.725906 5.366722 6.120322 6.624469 6.974535 8.436163 9.431009 9.040834 10.790209 10.450806 11.258065 4.390607 2.431587 5.720583 2.296734 4.883686 4.402309 5.854835 4.691915 2.722641 2.819053 0.000000 6.920457 4.040577 5.250832 7.051849 2.567429 6.786231 5.469287 7.093802 5.048147 6.384989 7.034330 6.015976 6.863629 2.678274 2.170508 1.094848 3.438543 2.181222 3.915272 3.460791 4.716003 5.907415 5.088052 7.125255 6.462277 7.369732 7.646247 4.795287 8.184135 4.921530 6.428544 7.095285 8.125093 6.593953 6.574205 6.861062 4.254138 0.000000 3.605379 2.424059 6.190001 3.807511 4.017723 4.969542 4.566406 4.495085 3.830975 4.205896 4.894886 5.971249 3.860510 2.758867 2.178040 3.442316 1.093829 3.918680 2.176293 3.458656 4.711853 5.084663 5.901832 6.457994 7.119210 7.364331 6.060423 4.211962 5.419815 4.504177 3.787892 5.259201 5.865273 4.997988 6.616727 6.551156 5.442577 4.336883 0.000000 8.293506 5.808741 7.712862 7.981067 4.956445 8.688079 7.579848 8.828062 7.100131 8.234896 8.641576 8.348751 8.150576 4.657146 3.436192 2.163002 3.919587 1.095015 3.438855 2.184053 2.751235 4.065751 2.754026 5.033302 4.048416 5.033464 9.659840 6.816097 9.900829 7.138600 8.051537 9.075489 9.696160 8.171358 8.853203 9.212920 6.713322 2.505642 5.013342 0.000000 5.789385 4.815065 8.365772 5.279125 5.832762 7.324341 6.930707 6.890510 6.281385 6.678245 6.965426 8.294424 5.803790 4.694885 3.433593 3.914724 2.161231 3.438825 1.094862 2.183846 2.752719 2.759246 4.065546 4.053317 5.034295 5.036654 8.428346 6.386986 7.749360 6.854364 6.149662 7.719345 7.851137 6.897369 8.855564 8.966641 7.509505 5.009348 2.494198 4.350228 0.000000 7.923401 6.701978 10.164428 7.505141 7.443126 9.495059 8.992022 8.977679 8.184327 8.583321 9.218320 10.274981 8.045678 6.415647 5.032465 5.034262 4.043277 4.067654 2.755635 2.750096 2.183840 1.095796 3.438433 2.169524 3.915820 3.437549 10.593238 8.465783 9.807335 8.587563 7.925520 9.553016 10.111091 9.141700 10.902304 10.925411 9.250093 6.048642 4.545713 4.570142 2.265346 0.000000 9.327858 7.383757 9.508209 8.494042 6.825058 9.962211 9.065288 10.121673 8.755550 9.781970 9.591325 9.972670 8.966065 6.383989 5.032319 4.040794 5.035946 2.754434 4.066675 2.751132 2.184132 3.438503 1.095842 3.915670 2.169340 3.437358 10.977585 8.183264 11.164992 8.988064 9.566780 10.731156 10.550394 9.036275 10.336193 10.905582 8.528994 4.548047 6.042424 2.258815 4.567619 4.350780 0.000000 10.247439 9.162373 12.519670 9.563361 9.748726 11.867708 11.392278 11.383080 10.652581 11.057513 11.458440 12.667579 10.259579 8.794189 7.357072 7.112970 6.447236 5.899069 5.080294 4.705644 3.453650 2.172856 3.915805 1.095602 3.437621 2.179905 12.971483 10.793079 12.188031 11.052109 10.390069 12.035754 12.297800 11.311568 13.239059 13.363230 11.579971 8.040786 6.972373 6.039484 4.544954 2.490943 5.011268 0.000000 11.378750 9.673945 11.993640 10.375893 9.283804 12.254392 11.456391 12.313147 11.099188 12.014236 11.775354 12.427995 11.011086 8.771023 7.356910 6.444530 7.115129 5.078734 5.899131 4.706232 3.453886 3.915953 2.172986 3.437605 1.095626 2.179862 13.296917 10.581007 13.313106 11.364189 11.691217 12.991498 12.678180 11.242781 12.784121 13.350086 11.012472 6.976427 8.033923 4.539418 6.039334 5.011441 2.490811 4.346371 0.000000 11.782023 10.423947 13.322850 10.842576 10.525913 13.091157 12.468678 12.867926 11.917256 12.572420 12.595979 13.617482 11.575102 9.775715 8.294932 7.676341 7.679091 6.293020 6.294213 5.440336 3.950593 3.443088 3.443023 2.182512 2.182496 1.095487 14.182177 11.708790 13.770015 12.258922 12.054567 13.568838 13.455574 12.242420 14.075549 14.441720 12.344876 8.423057 8.417269 6.040006 6.043224 4.341482 4.341266 2.515212 2.515131 0.000000 C21H20O5 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 0 332.22169999999977 AuxInfo=1/0/N:26,24,25,22,23,18,19,16,17,11,10,12,21,20,15,6,7,8,9,13,14,3,4,5,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,20.3,21.3,23.1,24.1/rA:46OOOO1O1CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s2s7;s8s9;s6;s3s7;s1s4s11;s2s5;s14;s15;s15;s16;s17;s18s19;s20;s21;s21;s22;s23;s24s25;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s3;s16;s17;s18;s19;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4203198 0.0858630 0.0768186 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= 19306 NPrTT= 99396 LenC2= 15334 LenP2D= 47325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.60D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 284 284 284 284 284 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1186.43664195574 -1186.56675671112 -0.130114755387 -1186.63422743672 -0.067470725596 -1186.06187746862 0.572349968102 -1186.82869481820 -0.766817349583 -1186.86919632094 -0.040501502743 -1186.87331195029 -0.004115629346 -1186.87351134228 -0.000199391992 -1186.87355044252 -0.000039100242 -1186.87356378256 -0.000013340036 -1186.87335660244 0.000207180121 -1186.87336636696 -0.000009764525 -1186.87336031280 0.000006054164 -1186.87336766066 -0.000007347857 -1186.87336788235 -0.000000221692 -1186.87336788491 -0.000000002567 -1186.87336788520 -0.000000000286 -1186.87336788526 -0.000000000056 -1186.87336788530 -0.000000000044 -1186.87336789 19 1.181158259404e+03 -7.171266492815e+03 2.602143490494e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292738 IEndB= 292738 NGot= 939524096 MDV= 939338299 LenX= 939338299 LenY= 939247858 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523332 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= 660000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 8.30D+02 2.25D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 1.44D+02 2.44D+00. 138 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 5.46D-01 6.92D-02. 138 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 3.74D-04 1.15D-03. 106 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 7.45D-08 1.87D-05. 11 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 8.18D-12 1.65D-07. 3 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 2.59D-15 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 672 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 392.170 36.711 209.738 -20.313 22.782 164.330 636.365 83.638 421.623 -55.030 77.623 305.571 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6755.700S 2018-04-12T23:12:01.000+02:00 -18.81842 -18.80808 -18.77496 -18.76417 -18.73723 -10.04310 -10.03322 -9.98056 -9.97805 -9.94874 -9.94031 -9.93622 -9.93434 -9.93293 -9.92885 -9.92844 -9.92397 -9.92329 -9.92211 -9.91970 -9.91843 -9.91628 -9.91603 -9.91586 -9.91570 -9.91553 -1.02207 -1.00920 -0.94572 -0.94152 -0.91052 -0.80416 -0.79323 -0.78190 -0.73400 -0.72357 -0.69344 -0.69061 -0.68289 -0.67816 -0.65496 -0.60851 -0.59177 -0.57372 -0.56129 -0.55097 -0.54302 -0.53360 -0.52117 -0.50919 -0.49966 -0.48346 -0.46907 -0.45142 -0.45049 -0.43709 -0.43133 -0.42539 -0.41635 -0.40813 -0.40408 -0.40044 -0.39961 -0.39840 -0.39156 -0.39009 -0.38762 -0.38032 -0.37415 -0.36320 -0.35577 -0.35259 -0.34481 -0.34162 -0.33231 -0.33064 -0.32478 -0.32192 -0.31830 -0.31140 -0.31051 -0.30759 -0.30121 -0.27229 -0.26463 -0.26147 -0.25594 -0.24220 -0.24110 -0.23586 -0.22966 -0.21634 -0.20390 -0.10280 -0.05332 -0.05059 -0.04838 -0.04494 0.00356 0.02085 0.04000 0.05889 0.06607 0.07829 0.08108 0.08341 0.08739 0.09046 0.09826 0.10220 0.10697 0.11009 0.11448 0.12365 0.12432 0.12561 0.13213 0.13436 0.13998 0.14063 0.15448 0.15661 0.16083 0.16455 0.17416 0.17479 0.18343 0.18468 0.19026 0.19511 0.19890 0.20280 0.20546 0.20874 0.21138 0.21306 0.22606 0.23163 0.23600 0.24833 0.25170 0.25686 0.26390 0.26928 0.27406 0.27990 0.28845 0.29366 0.29784 0.30023 0.30771 0.31152 0.31737 0.32387 0.32483 0.32763 0.32836 0.34135 0.34838 0.35210 0.35371 0.35670 0.36103 0.36448 0.36582 0.36779 0.37596 0.38033 0.38142 0.38375 0.38586 0.38627 0.38948 0.40129 0.40542 0.40946 0.41060 0.41755 0.42150 0.42906 0.43212 0.43762 0.44110 0.45037 0.45131 0.45742 0.46552 0.47523 0.47707 0.48485 0.48693 0.49025 0.50327 0.51297 0.52900 0.53263 0.53613 0.54629 0.55929 0.57361 0.57742 0.60227 0.60884 0.61536 0.62572 0.63144 0.64348 0.65069 0.65543 0.67583 0.69124 0.69994 0.71207 0.71745 0.74628 0.75272 0.75886 0.77617 0.79946 0.80476 0.81837 0.82943 0.84938 0.86834 0.88274 0.88933 0.90366 0.91385 0.91965 0.92263 0.92719 0.93730 0.94855 0.95739 0.97185 0.97656 0.98309 0.99014 0.99253 1.02256 1.02726 1.03147 1.04927 1.05491 1.05624 1.07807 1.08527 1.11222 1.12067 1.12457 1.13684 1.14427 1.16310 1.16683 1.19313 1.20717 1.22412 1.23529 1.24699 1.26092 1.27868 1.30711 1.34052 1.36208 1.38442 1.39696 1.46289 1.47512 1.48249 1.65116 1.65508 1.74334 1.75934 1.81925 22.26144 22.37020 22.40860 22.43490 22.49005 22.53303 22.54516 22.54897 22.55273 22.56563 22.59514 22.61230 22.64260 22.64847 22.65969 22.66967 22.67482 22.69911 22.72766 22.76170 22.78649 41.50101 41.51601 41.53987 41.55247 41.56001 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 O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.214300 -0.269395 -0.457560 -0.202796 -0.294400 -0.191542 -0.218177 -0.115397 -0.078373 -0.499179 -0.583425 -0.334858 0.204493 0.218510 0.204508 -0.360899 -0.341446 -0.389004 -0.383120 0.365240 0.339980 -0.387838 -0.388309 -0.234905 -0.235176 -0.236784 0.255125 0.273615 0.259225 0.299823 0.272502 0.222023 0.261376 0.264088 0.198315 0.190816 0.377276 0.268329 0.279549 0.244316 0.247347 0.240329 0.239264 0.229136 0.228924 0.232771 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O C C C C C C C C C C C C C C C C C C C C C -0.214300 -0.269395 -0.080284 -0.202796 -0.294400 0.063583 0.055438 0.143828 0.221450 -0.004653 -0.057962 0.054274 0.204493 0.218510 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