Gaussian 09 GINC-KIMIK2080 CBGUSER 000129865 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 302.2188999999998 0 1 AuxInfo=1/0/N:23,24,7,8,9,10,18,15,19,22,14,20,5,6,16,17,13,21,11,12,4,1,2,3/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,24.1/rA:47O1OO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s1s5;s2s3s6;s11;s13;s13;s14;s16;s15s17;s16;s17;s4s20;s19s21;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s2;s18;s19;s20;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11538.inp" -scrdir="/scratch/" chk=000129865.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000129865 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 23 23 23 24 24 24 11 12 37 12 21 23 24 7 8 11 25 9 10 12 26 9 27 28 10 29 30 31 32 33 34 13 14 15 16 35 18 36 17 19 18 20 38 22 39 21 40 22 41 42 43 44 45 46 47 1.2289 1.3554 0.9811 1.222 1.4106 1.4492 1.4493 1.5276 1.5274 1.4979 1.0935 1.5299 1.53 1.5013 1.0982 1.5281 1.0977 1.0971 1.5284 1.0974 1.0969 1.0983 1.0958 1.0968 1.0981 1.4902 1.3777 1.3742 1.4045 1.086 1.3951 1.0859 1.4153 1.4044 1.4042 1.4045 1.0881 1.3951 1.0881 1.3952 1.0882 1.3917 1.0863 1.0959 1.095 1.0959 1.0959 1.0951 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 21 21 23 7 7 7 8 8 11 9 9 9 10 10 12 5 5 5 9 9 27 5 5 5 10 10 29 6 6 6 7 7 31 6 6 6 8 8 33 1 1 5 2 2 3 11 11 14 13 13 16 13 13 18 14 14 17 16 16 18 15 15 17 16 16 22 17 17 21 4 4 20 19 19 21 4 4 4 42 42 43 4 4 4 45 45 46 2 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 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 23 23 23 24 24 24 24 24 24 37 23 24 24 8 11 25 11 25 25 10 12 26 12 26 26 9 27 28 27 28 28 10 29 30 29 30 30 7 31 32 31 32 32 8 33 34 33 34 34 5 13 13 3 6 6 14 15 15 16 35 35 18 36 36 17 19 19 18 20 20 17 38 38 22 39 39 21 40 40 20 22 22 21 41 41 42 43 44 43 44 44 45 46 47 46 47 47 111.9243 120.4184 120.4135 119.165 111.3337 109.2313 108.7394 109.8939 105.915 111.705 112.7455 110.1444 109.138 111.0492 107.593 105.889 111.5696 110.5366 109.9383 109.2228 109.245 106.1745 111.7685 109.7826 110.3666 109.1859 109.7599 105.7966 113.0734 108.197 112.0138 108.1476 109.177 105.9058 113.4194 110.9782 108.3335 109.3933 108.2145 106.2046 120.8782 120.0253 119.0964 124.2748 110.6775 125.0475 118.7012 118.679 122.6197 119.3835 122.2867 118.2665 118.7633 122.0531 119.1829 119.2802 121.4509 119.2688 119.2742 119.28 121.4458 120.6791 118.7644 120.5565 120.6844 120.5345 118.7809 120.6758 118.6862 120.6333 119.9758 119.9798 120.0443 120.0467 118.0649 121.8842 111.1111 110.7691 111.5066 107.4899 106.6555 109.1372 111.1215 110.7648 111.5039 107.4637 106.6723 109.143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 23 23 24 24 21 21 21 24 24 24 21 21 21 23 23 23 8 8 8 11 11 11 25 25 25 7 7 7 11 11 11 25 25 25 7 7 8 8 25 25 10 10 10 12 12 12 26 26 26 9 9 9 12 12 12 26 26 26 9 9 10 10 26 26 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 1 1 5 5 11 11 15 15 11 11 14 14 13 13 35 35 13 13 36 36 14 14 19 19 14 14 17 17 16 16 20 20 16 16 18 18 16 16 39 39 17 17 40 40 4 4 20 20 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 12 12 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 22 22 22 22 21 21 21 21 22 22 22 22 3 6 20 22 20 22 42 43 44 42 43 44 45 46 47 45 46 47 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 1 13 1 13 1 13 7 31 32 7 31 32 7 31 32 8 33 34 8 33 34 8 33 34 2 3 2 3 2 3 6 31 32 6 31 32 6 31 32 6 33 34 6 33 34 6 33 34 14 15 14 15 16 35 16 35 18 36 18 36 17 19 17 19 17 38 17 38 18 20 18 20 22 39 22 39 15 38 15 38 21 40 21 40 21 41 21 41 4 22 4 22 19 41 19 41 -0.0398 179.836 149.9011 -29.9952 -30.7478 149.3559 -160.7881 79.8073 -41.948 19.8528 -99.5518 138.6928 -160.5351 80.0892 -41.6687 18.8241 -100.5516 137.6904 55.8507 -65.8951 177.2118 177.3944 55.6486 -61.2445 -60.4678 177.7864 60.8933 -55.1895 -176.5011 67.2602 -176.3468 62.3416 -53.8971 62.8455 -58.4662 -174.7048 -61.3412 118.6294 61.0701 -118.9593 178.3224 -1.707 48.8343 -70.9281 172.7076 -75.82 164.4177 48.0533 168.3329 48.5705 -67.7938 -48.2522 -171.8683 71.9054 75.9056 -47.7105 -163.9368 -168.6412 67.7426 -48.4836 -56.8652 123.0094 177.5117 -2.6137 61.0067 -119.1187 -52.8465 66.9442 -178.2628 69.6559 -170.5534 -55.7604 -174.6093 -54.8186 59.9744 51.6099 176.0884 -68.6153 173.2663 -62.2552 53.0411 -71.186 53.2926 168.5889 149.9074 -30.0221 -30.0635 150.007 -179.9383 -2.8846 -0.0117 177.0419 179.9381 -0.3664 0.0115 179.707 0.0029 -179.992 -177.1692 2.8359 -0.0025 179.9253 -179.7068 0.221 0.0056 179.9953 -179.9994 -0.0097 -179.9999 0.1677 0.0053 -179.8271 -0.0059 -179.9324 -179.9954 0.0781 0.0182 -179.1952 -179.9923 0.7943 -0.0092 -179.2728 179.8261 0.5625 -179.9185 -0.0223 -0.7205 179.1758 179.9138 -0.8514 0.0176 179.2523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 279 282 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 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 92379 LenC2= 14339 LenP2D= 44712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.64D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 279 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00214 0.00568 0.00581 0.00625 0.00739 0.00968 0.01043 0.01169 0.01710 0.01920 0.01929 0.01986 0.01999 0.02002 0.02016 0.02080 0.02086 0.02096 0.02116 0.02153 0.02161 0.02171 0.02179 0.02272 0.02296 0.02319 0.02397 0.03677 0.03818 0.03857 0.04016 0.04268 0.04474 0.04747 0.04884 0.04925 0.05268 0.05544 0.05684 0.05921 0.06202 0.07226 0.07310 0.07314 0.07487 0.07547 0.08145 0.08188 0.08214 0.08284 0.08468 0.09196 0.12101 0.13436 0.14953 0.15730 0.15908 0.15968 0.15993 0.15999 0.16001 0.16002 0.16017 0.16051 0.16074 0.16097 0.16169 0.16284 0.16538 0.18305 0.20330 0.22253 0.22569 0.23186 0.23616 0.23718 0.24499 0.24780 0.24916 0.24996 0.25305 0.25435 0.26331 0.27526 0.28045 0.28325 0.29138 0.29422 0.29734 0.30620 0.32134 0.32327 0.32841 0.33848 0.33901 0.33910 0.33946 0.34002 0.34015 0.34046 0.34086 0.34106 0.34136 0.34141 0.34162 0.34217 0.34294 0.34345 0.34529 0.35033 0.35034 0.35166 0.35223 0.35308 0.35409 0.37882 0.38518 0.39428 0.40724 0.41761 0.41976 0.43918 0.44675 0.45625 0.45731 0.45960 0.46703 0.46733 0.49669 0.51138 0.51932 0.53006 0.89370 0.92399 RFO step: Lambda=-1.11575170D-07. 1 2 0.00151456 0.00000092 0.00000048 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 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 2.40419 2.65802 1.88160 2.36441 2.63919 2.77736 2.77501 2.92442 2.95215 2.90653 2.09755 2.94395 2.92472 2.88388 2.09828 2.91770 2.09023 2.09085 2.92372 2.09036 2.09028 2.09579 2.08573 2.08868 2.09547 2.82757 2.65960 2.72428 2.69511 2.07182 2.62471 2.06876 2.74063 2.71034 2.72253 2.68946 2.07259 2.62692 2.07311 2.68077 2.06726 2.73744 2.06596 2.08089 2.09528 2.09499 2.08075 2.09599 2.09575 1.89894 2.10693 2.08789 2.08836 1.92200 1.94359 1.89124 1.91301 1.88337 1.90948 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3.14092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000015 0.005555 0.001515 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.767557e-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 2 2 3 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 23 23 23 24 24 24 11 12 37 12 21 23 24 7 8 11 25 9 10 12 26 9 27 28 10 29 30 31 32 33 34 13 14 15 16 35 18 36 17 19 18 20 38 22 39 21 40 22 41 42 43 44 45 46 47 1.2722 1.4066 0.9957 1.2512 1.3966 1.4697 1.4685 1.5475 1.5622 1.5381 1.11 1.5579 1.5477 1.5261 1.1104 1.544 1.1061 1.1064 1.5472 1.1062 1.1061 1.109 1.1037 1.1053 1.1089 1.4963 1.4074 1.4416 1.4262 1.0964 1.3889 1.0947 1.4503 1.4343 1.4407 1.4232 1.0968 1.3901 1.097 1.4186 1.0939 1.4486 1.0933 1.1012 1.1088 1.1086 1.1011 1.1091 1.109 -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 = -0.0001|-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 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 12 21 21 23 7 7 7 8 8 11 9 9 9 10 10 12 5 5 5 9 9 27 5 5 5 10 10 29 6 6 6 7 7 31 6 6 6 8 8 33 1 1 5 2 2 3 11 11 14 13 13 16 13 13 18 14 14 17 16 16 18 15 15 17 16 16 22 17 17 21 4 4 20 19 19 21 4 4 4 42 42 43 4 4 4 45 45 46 2 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 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 23 23 23 24 24 24 24 24 24 37 23 24 24 8 11 25 11 25 25 10 12 26 12 26 26 9 27 28 27 28 28 10 29 30 29 30 30 7 31 32 31 32 32 8 33 34 33 34 34 5 13 13 3 6 6 14 15 15 16 35 35 18 36 36 17 19 19 18 20 20 17 38 38 22 39 39 21 40 40 20 22 22 21 41 41 42 43 44 43 44 44 45 46 47 46 47 47 108.801 120.7181 119.6275 119.6544 110.1226 111.3595 108.3601 109.6075 107.9092 109.4051 111.0129 112.3414 107.6622 111.1533 109.4232 104.9804 111.5486 108.8031 109.7743 110.8048 109.6806 106.0771 111.5452 110.3431 108.942 109.5636 109.3827 106.9479 112.0592 107.5192 109.7152 109.5481 110.462 107.3833 112.4055 110.0006 108.0162 109.287 109.5564 107.4445 119.8094 120.1937 119.9768 121.0431 111.4903 127.4309 123.4913 117.9869 118.5218 121.404 120.6056 117.9903 121.2303 117.2107 121.559 119.7944 122.3459 117.8595 117.9408 119.9601 122.0991 121.1084 120.1334 118.7581 121.6694 118.885 119.4456 121.4988 117.9148 120.5864 121.7152 120.262 118.0228 120.9895 119.1515 119.859 109.2307 111.9893 111.9117 107.7205 107.7246 108.0889 109.589 111.6717 111.5949 107.9782 108.0071 107.8596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 37 37 23 23 24 24 21 21 21 24 24 24 21 21 21 23 23 23 8 8 8 11 11 11 25 25 25 7 7 7 11 11 11 25 25 25 7 7 8 8 25 25 10 10 10 12 12 12 26 26 26 9 9 9 12 12 12 26 26 26 9 9 10 10 26 26 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 1 1 5 5 11 11 15 15 11 11 14 14 13 13 35 35 13 13 36 36 14 14 19 19 14 14 17 17 16 16 20 20 16 16 18 18 16 16 39 39 17 17 40 40 4 4 20 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 12 12 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 22 22 22 22 21 21 21 21 22 22 22 3 6 20 22 20 22 42 43 44 42 43 44 45 46 47 45 46 47 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 1 13 1 13 1 13 7 31 32 7 31 32 7 31 32 8 33 34 8 33 34 8 33 34 2 3 2 3 2 3 6 31 32 6 31 32 6 31 32 6 33 34 6 33 34 6 33 34 14 15 14 15 16 35 16 35 18 36 18 36 17 19 17 19 17 38 17 38 18 20 18 20 22 39 22 39 15 38 15 38 21 40 21 40 21 41 21 41 4 22 4 22 19 41 19 -0.6456 -178.6292 179.6492 -0.3784 -0.3981 179.5743 -179.7658 60.9912 -60.5661 0.2816 -118.9614 119.4813 -179.7882 60.6113 -60.2003 0.165 -119.4355 119.7529 56.3618 -66.1764 178.1474 178.1673 55.6292 -60.047 -61.4564 176.0054 60.3293 -55.665 -177.6936 65.1812 -178.505 59.4665 -57.6588 62.4314 -59.5972 -176.7224 -26.3441 155.2835 95.7598 -82.6125 -146.103 35.5247 53.2872 -67.144 176.3735 -71.8691 167.6997 51.2172 173.0339 52.6026 -63.8798 -52.7914 -174.8148 68.1943 73.0297 -48.9937 -165.9847 -171.4819 66.4947 -50.4962 -50.7008 131.4748 -175.7802 6.3955 66.0132 -111.8111 -55.8705 63.3748 -178.5342 65.5122 -175.2424 -57.1515 -177.7104 -58.465 59.6259 54.6409 177.0684 -65.4567 177.1179 -60.4546 57.0203 -65.9476 56.4799 173.9548 179.3379 -0.6786 -2.2961 177.6874 -179.9266 -0.0655 0.09 179.9511 179.8533 -0.0968 -0.1624 179.8875 0.0469 179.9032 -179.8177 0.0386 0.0948 -179.9015 -179.9573 0.0465 -0.1143 179.8484 -179.9769 -0.0143 -179.8245 0.1825 0.0344 -179.9586 0.0443 -179.9594 -179.9175 0.0788 -0.0115 179.9953 179.9496 -0.0436 -0.0288 -179.9954 179.9642 -0.0024 179.9908 0.0178 -0.0162 -179.9892 -179.9713 -0.0048 0.0022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2188999999998 AuxInfo=1/0/N:23,24,7,8,9,10,18,15,19,22,14,20,5,6,16,17,13,21,11,12,4,1,2,3/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,24.1/rA:47O1OO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s1s5;s2s3s6;s11;s13;s13;s14;s16;s15s17;s16;s17;s4s20;s19s21;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s2;s18;s19;s20;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.743861 0.000000 4.744026 2.279491 0.000000 8.676006 13.013947 12.569670 0.000000 2.375605 4.686669 4.066979 8.530118 0.000000 4.755242 2.351199 2.419551 11.176470 2.969156 0.000000 2.942762 3.690325 3.766776 9.381536 1.527564 2.551070 0.000000 2.953594 4.399652 3.164117 9.557433 1.527449 2.556518 2.522745 0.000000 4.361417 2.822032 3.475903 10.324458 2.526791 1.529900 1.528060 2.961395 0.000000 4.366260 3.696353 2.786086 10.498442 2.529972 1.529981 2.959047 1.528420 2.547834 0.000000 1.228905 5.753148 4.926056 7.871136 1.497937 4.346133 2.466708 2.476701 3.834811 3.843186 0.000000 4.901297 1.355430 1.222009 12.258934 3.770552 1.501291 3.161060 3.183976 2.485249 2.498940 4.867243 0.000000 2.358746 7.123195 6.366383 6.403232 2.575956 5.544197 3.606299 3.618041 4.905446 4.920029 1.490214 6.254869 0.000000 3.531599 7.441893 7.009670 5.623626 2.954916 5.724636 3.804568 4.195674 4.887294 5.209693 2.467927 6.678134 1.377682 0.000000 2.829708 8.214507 7.218056 6.127835 3.766084 6.704783 4.838868 4.527733 6.186719 5.949000 2.464654 7.285526 1.374156 2.413992 0.000000 4.720780 8.825379 8.391086 4.219219 4.335705 7.058444 5.186322 5.487070 6.210413 6.476676 3.761339 8.065336 2.401947 1.404486 2.808336 0.000000 4.992205 9.766848 9.089762 3.719753 5.160799 8.038631 6.140461 6.153475 7.300901 7.321388 4.263060 8.925789 2.772847 2.433093 2.432574 1.415282 0.000000 4.203258 9.480233 8.555923 4.879482 4.916479 7.869687 5.980876 5.735017 7.274572 7.078777 3.744867 8.567833 2.383218 2.788842 1.395135 2.432794 1.404227 0.000000 5.952344 9.449604 9.258598 3.703393 5.210568 7.641966 5.892548 6.401005 6.696488 7.164582 4.918010 8.786503 3.696916 2.450160 4.212670 1.404407 2.432883 3.711953 0.000000 6.373773 11.125924 10.477987 2.429553 6.526114 9.357315 7.484500 7.500616 8.595122 8.619686 5.667459 10.296183 4.177253 3.712404 3.723742 2.433083 1.404477 2.449933 2.788807 0.000000 7.321057 11.611168 11.169150 1.410554 7.124480 9.789984 7.976260 8.179587 8.938141 9.133759 6.481524 10.854627 5.026012 4.213081 4.865309 2.808666 2.432791 3.723712 2.414066 1.395179 0.000000 7.141773 10.844635 10.617887 2.426623 6.561463 9.016202 7.279612 7.699177 8.087105 8.483166 6.168528 10.170836 4.834564 3.723971 5.060375 2.432796 2.808515 4.212670 1.395135 2.414075 1.391733 0.000000 9.677217 13.703861 13.465956 1.449243 9.399559 11.921594 10.098055 10.524989 10.958592 11.369850 8.837742 13.050662 7.414079 6.481345 7.290966 5.107709 4.872297 6.113555 4.282289 3.702639 2.481935 2.910288 0.000000 9.260747 13.896651 13.247521 1.449279 9.290990 12.006756 10.281227 10.177121 11.274730 11.190961 8.534702 13.048016 7.049664 6.476746 6.533500 5.108687 4.296432 5.185811 4.852975 2.915380 2.481907 3.697536 2.499566 0.000000 3.271552 5.273492 4.837180 7.916952 1.093489 3.280483 2.145328 2.108275 2.756388 2.736778 2.156634 4.398602 2.642767 2.535903 3.918387 3.812448 4.812061 4.839322 4.490086 6.095038 6.528284 5.842991 8.733024 8.728927 0.000000 5.832212 2.574165 3.068150 11.770678 3.906409 1.098228 3.479062 3.469852 2.156009 2.136043 5.346890 2.088722 6.450203 6.482587 7.646331 7.755347 8.812598 8.748797 8.194894 10.083305 10.410131 9.547028 12.453134 12.633469 4.000905 0.000000 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1.538071 4.432251 2.548404 2.533534 3.921836 3.916998 0.000000 5.069062 1.406565 1.251194 12.199146 3.807805 1.526082 3.188979 3.179499 2.561903 2.535539 4.932804 0.000000 2.402546 7.153801 6.309651 6.545961 2.627605 5.573971 3.907629 3.354221 5.150339 4.750291 1.496283 6.209901 0.000000 3.694871 7.675666 6.777736 5.711555 3.045942 5.745688 4.491590 3.553430 5.436652 4.699181 2.558068 6.628839 1.407398 0.000000 2.818011 8.216962 7.308930 6.203125 3.928909 6.859734 5.035563 4.600140 6.407115 6.076053 2.518266 7.326110 1.441628 2.448812 0.000000 4.873666 9.082982 8.080411 4.285452 4.471888 7.104353 5.908740 4.866396 6.833091 5.962523 3.864540 7.999270 2.471152 1.426191 2.839340 0.000000 5.099197 9.948759 8.890909 3.762508 5.353792 8.162404 6.717202 5.809031 7.833425 7.076964 4.375463 8.902033 2.880743 2.488543 2.464238 1.450280 0.000000 4.206915 9.517007 8.505849 4.964854 5.092400 8.012948 6.305036 5.658205 7.606084 7.084910 3.807487 8.561340 2.466530 2.834211 1.388937 2.477289 1.440699 0.000000 6.172621 9.847507 8.835390 3.738524 5.366965 7.679801 6.807973 5.612024 7.502216 6.444894 5.064000 8.718616 3.793293 2.505978 4.273046 1.434252 2.470717 3.777662 0.000000 6.494478 11.342063 10.222621 2.458857 6.743742 9.496527 8.120378 7.134964 9.196934 8.346673 5.798658 10.265781 4.303804 3.786737 3.772262 2.488044 1.423201 2.506038 2.831470 0.000000 7.510834 11.950437 10.818402 1.396600 7.360794 9.924508 8.786714 7.656222 9.694291 8.690323 6.652549 10.824451 5.176493 4.315054 4.943684 2.889040 2.479450 3.806539 2.470715 1.418604 0.000000 7.340003 11.224769 10.147370 2.467391 6.727743 9.058999 8.167791 6.950258 8.889600 7.793860 6.307869 10.079686 4.937517 3.777651 5.118557 2.466370 2.843530 4.283694 1.390105 2.458009 1.448592 0.000000 9.957779 14.086533 12.920123 1.469716 9.577265 11.920657 11.012274 9.770975 11.763453 10.618196 9.032659 12.919320 7.587642 6.573283 7.434552 5.178137 4.970522 6.279531 4.267383 3.804240 2.491497 2.877417 0.000000 9.325479 14.175224 12.971096 1.468474 9.583083 12.259990 10.970779 9.899296 11.999634 11.035576 8.667353 13.061094 7.172899 6.574296 6.545669 5.185616 4.292166 5.189018 4.947523 2.869170 2.476821 3.811333 2.540105 0.000000 3.268224 5.340764 5.026650 8.294457 1.109977 3.369528 2.170033 2.176925 2.792647 2.808722 2.175350 4.481194 2.759253 2.705856 4.165863 4.067079 5.141122 5.141212 4.756861 6.461535 6.911204 6.135568 9.002173 9.230380 0.000000 5.983777 2.672719 3.090781 11.973984 3.982068 1.110362 3.506627 3.519726 2.170146 2.184314 5.458592 2.106622 6.528323 6.551750 7.861380 7.862627 9.010505 8.966983 8.288816 10.304846 10.623715 9.655204 12.495101 13.012895 4.128192 0.000000 2.547750 3.277335 3.483567 10.709613 2.172963 2.876858 1.106104 2.822792 2.195567 3.401202 2.743579 2.924531 4.230721 5.054277 5.160689 6.459278 7.110501 6.510301 7.480197 8.532892 9.318925 8.814495 11.627266 11.401953 3.079937 3.889902 0.000000 2.934668 4.397974 4.979310 10.211127 2.185773 3.526237 1.106428 3.512381 2.181443 3.992392 2.794134 4.173703 4.043671 4.677097 5.053045 6.029752 6.756272 6.297602 6.957618 8.136453 8.836472 8.276789 11.069069 10.957552 2.503518 4.330251 1.767902 0.000000 3.726183 5.448133 4.067008 8.147322 2.205813 3.521407 3.513563 1.106172 3.988311 2.182541 2.777399 4.159133 3.085524 2.998749 4.292396 4.145081 5.123337 5.147781 4.797948 6.368359 6.807289 6.086666 8.856570 9.049995 2.513535 4.342864 3.831287 4.360887 0.000000 3.118753 4.111387 2.655059 9.588472 2.187665 2.861821 2.819620 1.106129 3.395797 2.180173 2.740980 2.897415 3.719383 4.221004 4.735775 5.496425 6.240299 5.877262 6.378229 7.578762 8.232756 7.666557 10.425182 10.349309 3.088029 3.887321 2.642260 3.827809 1.777774 0.000000 4.871738 3.835257 4.548978 10.765204 2.825476 2.167289 2.181684 3.388625 1.109044 2.829348 4.249857 3.483961 5.261677 5.300553 6.596132 6.622685 7.735995 7.682413 7.125985 9.038933 9.404976 8.497538 11.347119 11.767125 2.605578 2.417740 3.105122 2.504432 4.211806 4.068654 0.000000 4.910209 2.492528 3.937559 12.090162 3.515409 2.192092 2.189418 3.986585 1.103720 3.512740 4.730644 2.745242 6.046544 6.439628 7.220298 7.840950 8.785726 8.469096 8.545169 10.162561 10.703879 9.927636 12.794937 12.978948 3.803207 2.524035 2.524566 2.523184 5.032626 4.219291 1.783141 0.000000 5.396559 4.048572 2.658665 10.416923 3.522420 2.187966 3.978574 2.178307 3.517696 1.105281 4.706476 2.701355 5.444919 5.351633 6.696718 6.511759 7.602153 7.643847 6.918761 8.813545 9.111169 8.208528 10.954308 11.420074 3.818640 2.564114 4.211062 5.029811 2.512534 2.483994 3.841991 4.351132 0.000000 5.202041 4.575603 3.946685 9.654486 2.855190 2.164846 3.409637 2.184459 2.843685 1.108873 4.259485 3.465571 4.869423 4.523639 6.275708 5.695583 6.950438 7.159149 5.966952 8.148972 8.334908 7.306201 10.115860 10.753343 2.641189 2.431215 4.090540 4.241325 2.496176 3.093910 2.662989 3.844167 1.784959 0.000000 4.067907 7.158975 6.345037 6.309188 2.693671 5.042332 4.132123 3.090027 4.805307 3.954024 2.807779 6.092596 2.180356 1.096360 3.453818 2.168803 3.470014 3.930425 2.719037 4.654039 4.936484 4.104400 6.979668 7.322833 2.076606 5.736221 4.852157 4.412257 2.569602 3.975453 4.536165 5.855130 4.641847 3.597488 0.000000 2.436553 8.083312 7.249769 7.131625 4.200132 7.031925 5.053738 4.911050 6.528515 6.422687 2.667138 7.305730 2.172572 3.423320 1.094741 3.933440 3.466530 2.172375 5.367422 4.674490 5.930126 6.193911 8.418414 7.330569 4.651442 8.088224 4.968110 5.025050 4.785304 4.832793 6.864342 7.225389 7.040628 6.772725 4.338876 0.000000 6.094440 0.995700 2.376235 13.955110 5.380194 3.287729 4.381560 4.995478 3.818120 4.498225 6.300475 1.967884 7.708055 8.325644 8.671061 9.721946 10.507828 9.989274 10.545375 11.903368 12.571665 11.907446 14.748383 14.736194 6.134646 3.555242 3.805552 5.122496 6.005982 4.508297 4.806907 3.410292 4.605904 5.383436 7.883247 8.444793 0.000000 4.853889 10.349396 9.319972 5.088875 6.056238 8.976331 7.185040 6.619666 8.549643 8.085584 4.677122 9.431191 3.460902 3.930979 2.159058 3.470045 2.190649 1.096769 4.656683 2.735555 4.149504 4.924973 6.504504 4.995191 6.175028 9.960272 7.293250 7.129922 6.130297 6.731521 8.676603 9.366125 8.617307 8.214203 5.027189 2.512542 10.763804 0.000000 6.395775 9.440299 8.498258 4.618333 5.168792 7.160728 6.568618 5.323754 7.050442 5.916754 5.188781 8.308722 4.140360 2.738162 4.916773 2.186478 3.465484 4.659049 1.097043 3.928501 3.461862 2.152967 4.891147 5.920464 4.425045 7.652929 7.336279 6.775370 4.536844 6.210301 6.571150 8.105504 6.378738 5.294443 2.491083 5.989295 10.189114 5.614898 0.000000 6.908922 12.029806 10.891039 2.720607 7.479902 10.305425 8.801776 7.902067 9.973587 9.195825 6.382917 10.983328 4.921608 4.649488 4.096087 3.466393 2.163326 2.712806 3.925203 1.093948 2.188256 3.461796 4.184740 2.525248 7.294651 11.164032 9.123654 8.776939 7.170420 8.240462 9.881577 10.902918 9.655317 9.076225 5.597957 4.818515 12.540631 2.482596 5.022245 0.000000 8.295878 11.853294 10.784714 2.709041 7.473008 9.599256 8.899090 7.622188 9.485135 8.307153 7.207970 10.692555 5.900431 4.650863 6.181938 3.448446 3.936754 5.376772 2.146672 3.451688 2.206934 1.093257 2.513415 4.172097 6.794089 10.098261 9.607657 9.026543 6.738531 8.402064 9.006335 10.531402 8.673308 7.713461 4.788446 7.264427 12.568300 6.004755 2.461956 4.374795 0.000000 10.902001 15.153531 13.958646 2.106827 10.627727 13.005533 12.060071 10.824860 12.842580 11.698016 10.024053 13.983393 8.559274 7.605166 8.298024 6.193955 5.844047 7.071592 5.351195 4.565652 3.391215 3.961900 1.101158 2.569865 10.073059 13.590000 12.652973 12.097866 9.902443 11.448171 12.434456 13.869563 12.018739 11.209644 8.054794 9.237383 15.801900 7.163625 5.992304 4.728924 3.602051 0.000000 10.040446 13.863082 12.587903 2.147042 9.495997 11.655157 10.974768 9.519465 11.637606 10.283116 9.060431 12.641271 7.658202 6.566250 7.628669 5.228234 5.205183 6.556782 4.191550 4.181323 2.837677 2.874532 1.108775 3.282644 8.931783 12.185638 11.586329 11.136342 8.545989 10.175190 11.229995 12.699620 10.521241 9.769662 6.870970 8.641381 14.513167 6.876145 4.675926 4.683949 2.316390 1.784705 0.000000 10.028146 14.012955 12.999455 2.145971 9.497487 11.800102 10.874274 9.796319 11.557355 10.558715 9.051253 12.893794 7.649845 6.559534 7.620085 5.222667 5.198240 6.548573 4.188588 4.174846 2.833595 2.872994 1.108623 3.284867 8.818021 12.319854 11.571554 10.863775 8.940820 10.536900 11.050535 12.565876 10.966469 9.968552 6.864595 8.632391 14.729211 6.867696 4.674720 4.676980 2.320028 1.784629 1.794923 0.000000 10.424579 15.223584 13.998046 2.110217 10.633824 13.268264 12.030382 10.922706 13.026326 12.017931 9.751815 14.093851 8.256052 7.607879 7.646745 6.201366 5.377005 6.289110 5.823493 3.954439 3.385217 4.577554 2.575997 1.101085 10.246851 13.992329 12.481628 12.015238 10.048107 11.390497 12.759712 14.014215 12.376573 11.697244 8.308094 8.426289 15.792962 6.066061 6.727606 3.612693 4.721146 2.128871 3.344785 3.350957 0.000000 9.081027 14.142633 13.072653 2.142332 9.503720 12.301993 10.809436 9.983227 11.908975 11.172493 8.503429 13.101586 7.029865 6.558437 6.295435 5.230956 4.206352 4.933381 5.176766 2.858512 2.811629 4.181375 3.282523 1.109148 9.158103 13.087398 11.232244 10.692279 9.221302 10.423681 11.680279 12.839728 11.647074 10.909907 7.372474 7.008231 14.709109 4.630434 6.188929 2.317412 4.667361 3.341433 4.165603 3.760879 1.787876 0.000000 9.082201 13.981474 12.651314 2.141288 9.489642 12.150575 10.897787 9.699442 11.974191 10.900299 8.500648 12.840679 7.026558 6.553021 6.293817 5.224878 4.203218 4.932658 5.168954 2.857269 2.807612 4.174164 3.283540 1.109024 9.255265 12.948802 11.234734 10.956403 8.827091 10.045700 11.837699 12.957866 11.217122 10.716584 7.366478 7.007630 14.480160 4.632439 6.179920 2.321857 4.659334 3.346765 3.759341 4.166631 1.788103 1.792940 0.000000 0.7017485 0.0793063 0.0748124 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= 269 269 269 269 269 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 92379 LenC2= 14233 LenP2D= 44277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.60D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 269 269 269 269 269 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1054.48634123239 -1054.50990627510 -0.023565042711 -1054.80799358872 -0.298087313618 -1054.64954157537 0.158452013350 -1054.95095937715 -0.301417801781 -1054.96940342847 -0.018444051320 -1054.97050701610 -0.001103587636 -1054.97071191125 -0.000204895150 -1054.97072483921 -0.000012927952 -1054.97072961858 -0.000004779371 -1054.97064530168 0.000084316900 -1054.97065646893 -0.000011167250 -1054.97065285937 0.000003609557 -1054.97065687928 -0.000004019912 -1054.97065703870 -0.000000159417 -1054.97065703922 -0.000000000521 -1054.97065703938 -0.000000000158 -1054.97065703937 0.000000000007 -1054.97065704 18 1.051464749220e+03 -6.353711638310e+03 2.300255738901e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267464 IEndB= 267464 NGot= 402653184 MDV= 402484443 LenX= 402484443 LenY= 402402206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.95378374e+00 1.74047893e+00 -3.23326135e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.026971541 -0.046600292 0.022138674 0.014349445 0.019922666 0.021375133 0.017044370 -0.043371801 -0.009204902 0.008702192 0.001093211 -0.001392601 0.005264095 0.005677838 -0.002064452 0.002252069 0.002241385 -0.006194847 0.007640294 0.003141105 0.005270923 0.007470419 -0.009366802 -0.004499087 -0.010381860 0.010799790 0.003942998 -0.005869208 0.000947244 -0.004914468 -0.029627510 0.026257201 -0.013720872 -0.022377121 0.016917398 -0.010092226 0.048935469 0.023430022 0.000145451 -0.007178445 0.009871170 0.000567366 -0.039886052 -0.033630290 -0.003179372 0.012091740 0.010495445 0.002811042 -0.015429107 -0.005508783 -0.004091062 0.016496635 -0.021965075 0.000793989 -0.018319194 0.015917131 0.001162657 -0.005077527 -0.007233785 -0.004418470 -0.040656268 -0.020456850 -0.002688127 0.029800679 0.029009327 0.007506592 -0.001303935 0.004655671 -0.001538662 -0.002406766 -0.003987957 0.002169601 -0.006809555 0.005822331 -0.001224061 0.003163683 0.007412211 0.000410419 0.000923919 -0.007415833 0.001212438 -0.003869843 0.002946370 0.005104187 -0.004178873 -0.001608503 -0.005354189 0.002443207 -0.003363665 0.004361419 -0.003743493 0.005914015 -0.003700162 0.006167249 0.001792376 0.001617016 0.004929580 -0.002013441 -0.001777668 -0.003282099 0.006664631 -0.002925234 0.004684002 0.003917875 -0.000858716 0.006750638 -0.002442287 0.001440098 0.008648437 -0.007185016 0.003845969 -0.005340125 -0.003079288 -0.001121283 0.004717113 0.003582940 0.000197066 -0.002935516 -0.003106727 -0.000315146 -0.005144483 0.003434662 -0.000501752 -0.004299180 -0.003273400 -0.000753693 -0.002082685 0.012384235 -0.002172160 0.003698465 0.002369672 0.005080364 -0.004202794 0.003893889 0.000227516 -0.003623357 -0.011906039 0.001520906 0.004879754 -0.002995976 -0.004198611 0.048935469 0.012832049 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1055.00319282275 -1055.00367077494 -0.000477952188 -1055.00366427881 0.000006496129 -1055.00367525439 -0.000010975579 -1055.00404407207 -0.000368817680 -1055.00405024175 -0.000006169676 -1055.00404572796 0.000004513783 -1055.00405190137 -0.000006173404 -1055.00405213554 -0.000000234177 -1055.00405213641 -0.000000000862 -1055.00405213659 -0.000000000183 -1055.00405213668 -0.000000000095 -1055.00405213671 -0.000000000024 -1055.00405214 13 1.049721588095e+03 -6.293455361064e+03 2.271190944517e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267464 IEndB= 267464 NGot= 402653184 MDV= 402484443 LenX= 402484443 LenY= 402402206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.805372 -18.762679 -18.733666 -14.035217 -10.031440 -9.968552 -9.954998 -9.941242 -9.939174 -9.920316 -9.917658 -9.912464 -9.911764 -9.910809 -9.909993 -9.906529 -9.900266 -9.900020 -9.899048 -9.897642 -9.895497 -9.894786 -9.889758 -9.882923 -1.011489 -0.930716 -0.927446 -0.878611 -0.791854 -0.761364 -0.744622 -0.706433 -0.697263 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0.272579 0.287620 0.296406 0.303821 0.307678 0.309856 0.312750 0.319574 0.321962 0.325708 0.332628 0.335462 0.339429 0.341429 0.351070 0.353340 0.358898 0.365319 0.366910 0.371343 0.376068 0.381782 0.382769 0.383317 0.391907 0.395722 0.404303 0.406416 0.410293 0.421292 0.425367 0.426303 0.430766 0.440335 0.446843 0.448360 0.459142 0.467106 0.471226 0.480536 0.485656 0.492475 0.493394 0.505100 0.515344 0.523014 0.526272 0.527383 0.545094 0.549703 0.573334 0.578078 0.591271 0.599752 0.602853 0.608683 0.631882 0.647488 0.664290 0.670663 0.673605 0.691018 0.701433 0.709192 0.726553 0.732924 0.749853 0.756590 0.769272 0.784804 0.795994 0.816874 0.822652 0.838770 0.848884 0.862687 0.868309 0.877410 0.889577 0.901652 0.910556 0.935056 0.953973 0.957140 0.963334 0.984003 0.999405 1.010698 1.013676 1.021039 1.045201 1.047298 1.055886 1.069644 1.073902 1.083944 1.090622 1.097224 1.120213 1.123287 1.130119 1.145728 1.157783 1.165286 1.173134 1.187198 1.206663 1.213304 1.225687 1.247180 1.268532 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5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13253 0.85916 0.97459 0.86560 1.29622 1.10162 0.96876 0.41432 0.25879 0.35110 1.13237 0.85936 0.95394 0.89215 1.05411 1.17883 1.20968 0.28725 0.41090 0.44461 1.13254 0.85915 0.97712 0.85084 1.24066 1.08690 1.04853 0.43783 0.32789 0.26789 1.15907 0.83122 0.80743 0.70406 0.94558 0.94494 1.20447 0.08587 0.06088 0.41400 1.17430 0.81399 0.72032 0.61307 0.87851 0.88981 0.86477 0.05790 0.08517 0.03382 1.17430 0.81408 0.72447 0.60873 0.87154 0.88051 0.88040 0.06257 0.10898 0.02512 1.17427 0.81419 0.71923 0.65423 0.85888 0.89861 0.90846 0.10313 0.13599 0.19611 1.17429 0.81417 0.72024 0.65845 0.90620 0.90169 0.84963 0.18919 0.17314 0.09321 1.17429 0.81420 0.72106 0.65506 0.91940 0.89452 0.84283 0.16925 0.15100 0.09583 1.17429 0.81421 0.72088 0.65356 0.85651 0.88892 0.91384 0.08551 0.14564 0.17845 1.17463 0.81365 0.78519 0.41147 0.91827 0.86118 0.67614 0.05091 0.08131 0.18045 1.17473 0.81387 0.81132 0.26263 0.79675 0.81608 0.79341 0.12100 0.15393 0.11426 1.17434 0.81383 0.74900 0.47677 0.90006 0.91126 0.80020 -0.10495 -0.27981 0.21062 1.17437 0.81379 0.74921 0.61255 0.92399 0.93206 0.75466 0.13158 0.22523 0.24950 1.17439 0.81397 0.75139 0.57279 0.92900 0.93205 0.74671 0.08210 0.17744 0.22142 1.17430 0.81379 0.74967 0.44686 0.91810 0.90483 0.79982 -0.16136 -0.22663 0.19063 1.17437 0.81375 0.75569 0.46267 0.92263 0.91036 0.76512 -0.18523 -0.22461 0.17727 1.17436 0.81397 0.74767 0.57395 0.93225 0.91096 0.77686 0.14050 0.13089 0.24864 1.17438 0.81394 0.75076 0.57428 0.93058 0.91968 0.76109 0.15684 0.15230 0.23946 1.17425 0.81396 0.73807 0.58557 0.91385 0.90906 0.82683 0.12509 0.20703 0.29034 1.17441 0.81403 0.76472 0.33445 0.83070 0.94017 0.79450 -0.08366 -0.15805 0.17224 1.17432 0.81404 0.74633 0.55062 0.92277 0.90644 0.80132 0.05283 0.13026 0.26994 1.17426 0.81439 0.73344 0.70570 0.91549 0.82914 0.94148 0.20417 0.11921 0.20723 1.17426 0.81438 0.73360 0.70622 0.89227 0.84270 0.95149 0.18869 0.12830 0.21437 0.51678 0.27853 0.51022 0.24230 0.51021 0.24717 0.51369 0.27617 0.51596 0.26290 0.51063 0.22742 0.51400 0.28965 0.51236 0.24883 0.51160 0.26081 0.51404 0.28959 0.51762 0.24067 0.51019 0.21200 0.47316 0.15089 0.51631 0.24873 0.51654 0.24773 0.51718 0.23222 0.51799 0.24158 0.51314 0.26700 0.51099 0.25322 0.51102 0.25296 0.51335 0.26786 0.51042 0.25185 0.51039 0.25121 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.222679 -0.423195 -0.229340 -0.157536 -0.131656 -0.150696 -0.463094 -0.480206 -0.437435 -0.431813 0.046800 0.142026 0.348677 -0.566940 -0.401253 0.389982 0.427983 -0.450044 -0.473317 -0.584049 0.416485 -0.368866 -0.644496 -0.646277 0.204700 0.247475 0.242622 0.210137 0.221141 0.261946 0.196352 0.238807 0.227593 0.196369 0.241714 0.277811 0.375951 0.234961 0.235728 0.250601 0.240427 0.219861 0.235798 0.236016 0.218791 0.237736 0.238402 0.00000 -2.46118725e+00 1.68184234e+00 -1.75494048e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.2557 4.2748 -0.4461 7.5899 -91.5135 -137.4273 -152.0052 5.4667 7.9651 -1.9179 35.4685 -10.4453 -25.0232 5.4667 7.9651 -1.9179 -249.3628 6.7525 38.8838 -30.1116 11.3735 -11.7958 -11.0427 6.1583 -1.4060 9.9536 -12158.6595 -1414.6412 -813.8631 -432.1703 202.7065 -0.8318 189.0413 21.6033 195.1219 -2698.3486 -3021.0099 -388.1224 -52.2501 -28.6868 19.4778 0 -1055.0040521 3.908E-9 2.875E-5 26.3699452,-7.7658412,-18.6041041,4.0643782,5.9218814,-1.4259076 C01 [X(C20H23N1O3)] -2.4611873 1.6818423 -0.175494 @ -0.000016415 0.000029906 -0.000028492 -0.000097289 0.000001879 -0.000075833 -0.000009783 -0.000020168 -0.000047517 0.000013089 0.000001851 -0.000011556 0.000066723 0.000019395 0.000104924 -0.000057390 0.000035208 -0.000026905 -0.000073021 -0.000011878 -0.000069954 -0.000031521 -0.000014503 -0.000007743 0.000022059 -0.000014377 -0.000013816 0.000037701 0.000019288 0.000019856 -0.000000566 -0.000066444 0.000028821 0.000141013 0.000004429 0.000156663 0.000016540 0.000006582 -0.000022225 -0.000017922 0.000007648 0.000001608 -0.000006285 0.000001149 -0.000005259 0.000028491 -0.000015202 0.000002577 0.000004185 -0.000006022 -0.000006917 -0.000005100 0.000002439 -0.000006617 -0.000026444 0.000005981 -0.000000941 0.000001714 0.000004308 -0.000009812 -0.000026026 -0.000022770 0.000011424 0.000029233 0.000021117 -0.000001741 -0.000003595 -0.000009672 -0.000004515 -0.000006792 0.000024903 0.000005356 -0.000006926 -0.000015018 -0.000006236 0.000000220 -0.000003593 -0.000000040 0.000010891 -0.000000555 0.000010391 0.000003326 -0.000006827 0.000004765 -0.000012392 0.000010109 -0.000008600 -0.000005663 0.000001179 -0.000008304 0.000000768 -0.000003049 0.000021678 0.000004814 0.000001987 0.000014528 -0.000002965 -0.000003353 0.000007106 -0.000001326 -0.000007295 0.000011884 0.000005062 -0.000000667 -0.000007609 0.000003426 -0.000004540 -0.000018109 0.000009051 -0.000000601 0.000009194 -0.000003289 -0.000000079 -0.000010403 0.000003884 0.000000855 0.000005653 0.000008990 0.000003301 -0.000005148 -0.000008575 0.000000734 0.000002921 0.000003610 0.000008070 -0.000005158 0.000002896 0.000007013 0.000009918 0.000003675 0.000011810 0.000010312 0.000003586 -0.000001640 -0.000010196 -0.000009492 0.000003069 -0.000011228 0.000003829 -0.000005958 -0.000008706 302.2188999999998 AuxInfo=1/0/N:23,24,7,8,9,10,18,15,19,22,14,20,5,6,16,17,13,21,11,12,4,1,2,3/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,24.1/rA:47O1OO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s1s5;s2s3s6;s11;s13;s13;s14;s16;s15s17;s16;s17;s4s20;s19s21;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s2;s18;s19;s20;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000129865 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H23NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2188999999998 0 1 AuxInfo=1/0/N:23,24,7,8,9,10,18,15,19,22,14,20,5,6,16,17,13,21,11,12,4,1,2,3/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,24.1/rA:47O1OO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s1s5;s2s3s6;s11;s13;s13;s14;s16;s15s17;s16;s17;s4s20;s19s21;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s2;s18;s19;s20;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12622.inp" -scrdir="/scratch/" chk=000129865-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000129865 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000292 0.000071 0.085404 0.025174 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.754470e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1917.5387577565 286 668 286 87 87 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 47 47 47 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 0 302.2188999999998 AuxInfo=1/0/N:23,24,7,8,9,10,18,15,19,22,14,20,5,6,16,17,13,21,11,12,4,1,2,3/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,24.1/rA:47O1OO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s1s5;s2s3s6;s11;s13;s13;s14;s16;s15s17;s16;s17;s4s20;s19s21;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s2;s18;s19;s20;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.706617 0.000000 5.187658 2.314950 0.000000 8.849844 13.338839 12.166311 0.000000 2.435112 4.690748 4.230957 8.757248 0.000000 4.902976 2.424890 2.493096 11.296226 3.016737 0.000000 2.814233 3.650980 3.932678 10.180700 1.547535 2.572461 0.000000 3.312414 4.403120 3.262763 9.025606 1.562210 2.571864 2.549274 0.000000 4.324678 2.887197 3.639639 11.079817 2.556154 1.557873 1.543981 2.985573 0.000000 4.666972 3.784663 2.883514 10.036300 2.570880 1.547697 2.985611 1.547163 2.559586 0.000000 1.272241 5.762873 5.124448 8.030361 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0.000000 6.172621 9.847507 8.835390 3.738524 5.366965 7.679801 6.807973 5.612024 7.502216 6.444894 5.064000 8.718616 3.793293 2.505978 4.273047 1.434251 2.470717 3.777662 0.000000 6.494478 11.342063 10.222620 2.458857 6.743742 9.496527 8.120378 7.134964 9.196934 8.346673 5.798657 10.265781 4.303804 3.786737 3.772262 2.488044 1.423201 2.506038 2.831470 0.000000 7.510834 11.950436 10.818402 1.396601 7.360793 9.924508 8.786714 7.656222 9.694290 8.690322 6.652549 10.824450 5.176492 4.315054 4.943684 2.889039 2.479450 3.806538 2.470715 1.418604 0.000000 7.340002 11.224769 10.147369 2.467391 6.727743 9.058999 8.167790 6.950258 8.889600 7.793860 6.307868 10.079686 4.937517 3.777651 5.118557 2.466370 2.843529 4.283694 1.390104 2.458008 1.448591 0.000000 9.957779 14.086533 12.920122 1.469716 9.577265 11.920657 11.012274 9.770976 11.763453 10.618197 9.032659 12.919319 7.587642 6.573283 7.434552 5.178137 4.970521 6.279530 4.267383 3.804240 2.491497 2.877417 0.000000 9.325479 14.175224 12.971096 1.468475 9.583083 12.259990 10.970779 9.899297 11.999634 11.035576 8.667353 13.061094 7.172899 6.574296 6.545669 5.185617 4.292166 5.189018 4.947523 2.869170 2.476822 3.811334 2.540105 0.000000 3.268225 5.340765 5.026650 8.294457 1.109977 3.369528 2.170033 2.176926 2.792647 2.808723 2.175350 4.481194 2.759254 2.705856 4.165863 4.067080 5.141122 5.141212 4.756861 6.461534 6.911204 6.135568 9.002173 9.230380 0.000000 5.983777 2.672718 3.090780 11.973984 3.982068 1.110362 3.506627 3.519726 2.170146 2.184314 5.458592 2.106621 6.528324 6.551750 7.861380 7.862627 9.010505 8.966984 8.288817 10.304846 10.623715 9.655204 12.495101 13.012895 4.128192 0.000000 2.547750 3.277335 3.483567 10.709613 2.172963 2.876858 1.106104 2.822792 2.195568 3.401202 2.743579 2.924531 4.230721 5.054277 5.160689 6.459279 7.110501 6.510301 7.480197 8.532892 9.318924 8.814494 11.627266 11.401953 3.079938 3.889902 0.000000 2.934668 4.397974 4.979310 10.211127 2.185773 3.526237 1.106428 3.512381 2.181443 3.992392 2.794135 4.173702 4.043671 4.677097 5.053045 6.029752 6.756272 6.297603 6.957618 8.136452 8.836471 8.276788 11.069069 10.957552 2.503518 4.330251 1.767902 0.000000 3.726183 5.448133 4.067008 8.147322 2.205813 3.521407 3.513563 1.106172 3.988311 2.182540 2.777400 4.159132 3.085525 2.998749 4.292397 4.145081 5.123337 5.147781 4.797948 6.368359 6.807288 6.086666 8.856570 9.049996 2.513536 4.342864 3.831287 4.360886 0.000000 3.118754 4.111388 2.655059 9.588472 2.187665 2.861822 2.819621 1.106129 3.395798 2.180173 2.740980 2.897415 3.719384 4.221004 4.735775 5.496425 6.240299 5.877262 6.378229 7.578762 8.232755 7.666557 10.425182 10.349309 3.088030 3.887321 2.642260 3.827809 1.777774 0.000000 4.871739 3.835257 4.548978 10.765204 2.825477 2.167289 2.181684 3.388625 1.109044 2.829349 4.249858 3.483961 5.261678 5.300554 6.596133 6.622685 7.735995 7.682414 7.125985 9.038934 9.404976 8.497538 11.347119 11.767126 2.605579 2.417739 3.105123 2.504432 4.211806 4.068655 0.000000 4.910209 2.492529 3.937558 12.090162 3.515409 2.192092 2.189418 3.986585 1.103720 3.512740 4.730644 2.745242 6.046544 6.439628 7.220298 7.840950 8.785726 8.469096 8.545169 10.162561 10.703878 9.927636 12.794937 12.978948 3.803208 2.524034 2.524566 2.523183 5.032626 4.219291 1.783142 0.000000 5.396559 4.048572 2.658664 10.416923 3.522420 2.187966 3.978574 2.178307 3.517696 1.105281 4.706476 2.701355 5.444920 5.351633 6.696718 6.511759 7.602153 7.643847 6.918761 8.813544 9.111168 8.208527 10.954308 11.420074 3.818640 2.564114 4.211062 5.029810 2.512534 2.483993 3.841991 4.351133 0.000000 5.202041 4.575603 3.946685 9.654486 2.855190 2.164847 3.409637 2.184459 2.843685 1.108874 4.259485 3.465571 4.869424 4.523638 6.275709 5.695583 6.950438 7.159149 5.966952 8.148971 8.334908 7.306201 10.115860 10.753343 2.641189 2.431216 4.090540 4.241325 2.496176 3.093910 2.662989 3.844167 1.784960 0.000000 4.067907 7.158976 6.345037 6.309188 2.693671 5.042333 4.132123 3.090028 4.805307 3.954024 2.807779 6.092596 2.180357 1.096360 3.453818 2.168803 3.470014 3.930425 2.719037 4.654039 4.936483 4.104399 6.979668 7.322834 2.076606 5.736221 4.852157 4.412256 2.569602 3.975453 4.536165 5.855130 4.641847 3.597488 0.000000 2.436553 8.083312 7.249769 7.131625 4.200131 7.031925 5.053737 4.911050 6.528515 6.422686 2.667137 7.305729 2.172571 3.423319 1.094740 3.933440 3.466530 2.172375 5.367422 4.674490 5.930126 6.193910 8.418413 7.330569 4.651441 8.088224 4.968109 5.025049 4.785303 4.832793 6.864342 7.225389 7.040627 6.772724 4.338875 0.000000 6.094440 0.995700 2.376235 13.955111 5.380195 3.287729 4.381560 4.995478 3.818121 4.498225 6.300476 1.967884 7.708055 8.325645 8.671062 9.721946 10.507828 9.989274 10.545375 11.903368 12.571665 11.907446 14.748383 14.736194 6.134646 3.555242 3.805552 5.122496 6.005982 4.508297 4.806907 3.410292 4.605904 5.383436 7.883247 8.444793 0.000000 4.853889 10.349396 9.319972 5.088875 6.056238 8.976331 7.185040 6.619666 8.549643 8.085584 4.677122 9.431191 3.460901 3.930979 2.159058 3.470045 2.190649 1.096769 4.656682 2.735554 4.149504 4.924973 6.504504 4.995191 6.175028 9.960272 7.293250 7.129922 6.130297 6.731521 8.676603 9.366125 8.617306 8.214203 5.027189 2.512542 10.763805 0.000000 6.395775 9.440300 8.498258 4.618333 5.168792 7.160729 6.568618 5.323755 7.050442 5.916755 5.188781 8.308722 4.140360 2.738162 4.916773 2.186477 3.465484 4.659049 1.097042 3.928500 3.461861 2.152967 4.891147 5.920464 4.425045 7.652930 7.336279 6.775370 4.536844 6.210301 6.571150 8.105504 6.378738 5.294443 2.491083 5.989294 10.189114 5.614898 0.000000 6.908921 12.029806 10.891038 2.720607 7.479902 10.305425 8.801775 7.902067 9.973587 9.195824 6.382917 10.983327 4.921607 4.649488 4.096086 3.466392 2.163325 2.712806 3.925203 1.093947 2.188256 3.461795 4.184740 2.525249 7.294650 11.164032 9.123654 8.776938 7.170420 8.240462 9.881577 10.902918 9.655317 9.076225 5.597957 4.818515 12.540631 2.482596 5.022244 0.000000 8.295879 11.853294 10.784714 2.709041 7.473008 9.599256 8.899090 7.622188 9.485135 8.307153 7.207970 10.692554 5.900431 4.650863 6.181938 3.448445 3.936754 5.376771 2.146672 3.451688 2.206933 1.093257 2.513415 4.172096 6.794089 10.098261 9.607657 9.026543 6.738532 8.402064 9.006335 10.531402 8.673308 7.713462 4.788446 7.264426 12.568300 6.004755 2.461956 4.374794 0.000000 10.902001 15.153531 13.958646 2.106827 10.627726 13.005532 12.060070 10.824861 12.842580 11.698016 10.024053 13.983393 8.559274 7.605165 8.298024 6.193955 5.844047 7.071592 5.351195 4.565652 3.391215 3.961900 1.101158 2.569866 10.073059 13.590000 12.652973 12.097865 9.902443 11.448171 12.434456 13.869563 12.018739 11.209644 8.054794 9.237383 15.801900 7.163625 5.992304 4.728924 3.602050 0.000000 10.040446 13.863082 12.587903 2.147043 9.495997 11.655157 10.974768 9.519465 11.637606 10.283116 9.060430 12.641271 7.658203 6.566250 7.628670 5.228233 5.205183 6.556782 4.191550 4.181323 2.837677 2.874533 1.108775 3.282645 8.931782 12.185638 11.586329 11.136342 8.545989 10.175190 11.229996 12.699620 10.521241 9.769662 6.870969 8.641381 14.513168 6.876145 4.675925 4.683949 2.316389 1.784705 0.000000 10.028146 14.012955 12.999455 2.145970 9.497487 11.800102 10.874274 9.796319 11.557355 10.558715 9.051253 12.893793 7.649845 6.559534 7.620086 5.222667 5.198239 6.548573 4.188588 4.174845 2.833594 2.872994 1.108623 3.284866 8.818021 12.319854 11.571554 10.863775 8.940820 10.536900 11.050535 12.565876 10.966469 9.968552 6.864595 8.632391 14.729211 6.867695 4.674720 4.676979 2.320027 1.784628 1.794923 0.000000 10.424579 15.223585 13.998046 2.110217 10.633823 13.268264 12.030382 10.922706 13.026326 12.017931 9.751814 14.093851 8.256051 7.607879 7.646745 6.201366 5.377005 6.289110 5.823493 3.954439 3.385217 4.577554 2.575997 1.101085 10.246851 13.992330 12.481628 12.015237 10.048107 11.390497 12.759712 14.014215 12.376573 11.697244 8.308094 8.426289 15.792963 6.066061 6.727606 3.612693 4.721146 2.128871 3.344785 3.350957 0.000000 9.081027 14.142634 13.072653 2.142332 9.503719 12.301993 10.809435 9.983227 11.908975 11.172493 8.503428 13.101586 7.029865 6.558437 6.295435 5.230956 4.206352 4.933381 5.176765 2.858512 2.811629 4.181375 3.282523 1.109148 9.158103 13.087398 11.232244 10.692279 9.221302 10.423681 11.680279 12.839728 11.647073 10.909907 7.372474 7.008231 14.709110 4.630434 6.188929 2.317413 4.667361 3.341433 4.165603 3.760879 1.787876 0.000000 9.082201 13.981474 12.651314 2.141288 9.489641 12.150575 10.897786 9.699442 11.974191 10.900299 8.500648 12.840679 7.026558 6.553021 6.293816 5.224878 4.203218 4.932657 5.168954 2.857269 2.807612 4.174164 3.283540 1.109024 9.255264 12.948802 11.234734 10.956402 8.827091 10.045700 11.837700 12.957866 11.217122 10.716584 7.366478 7.007630 14.480160 4.632439 6.179919 2.321857 4.659334 3.346766 3.759342 4.166631 1.788103 1.792940 0.000000 C20H23NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2188999999998 AuxInfo=1/0/N:23,24,7,8,9,10,18,15,19,22,14,20,5,6,16,17,13,21,11,12,4,1,2,3/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,24.1/rA:47O1OO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s1s5;s2s3s6;s11;s13;s13;s14;s16;s15s17;s16;s17;s4s20;s19s21;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s2;s18;s19;s20;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7017484 0.0793063 0.0748124 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 92379 LenC2= 14233 LenP2D= 44277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.60D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 269 269 269 269 269 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1054.53959098672 -1054.50663245181 0.032958534907 -1054.82462407966 -0.317991627846 -1054.66660161114 0.158022468517 -1054.96922148112 -0.302619869978 -1055.00201225660 -0.032790775486 -1055.00339706837 -0.001384811771 -1055.00377826771 -0.000381199334 -1055.00382266118 -0.000044393472 -1055.00382868817 -0.000006026986 -1055.00401905388 -0.000190365714 -1055.00402728632 -0.000008232438 -1055.00402010237 0.000007183944 -1055.00402860487 -0.000008502498 -1055.00402893703 -0.000000332157 -1055.00402894047 -0.000000003444 -1055.00402894066 -0.000000000183 -1055.00402894078 -0.000000000119 -1055.00402894083 -0.000000000049 -1055.00402894 19 1.049721747631e+03 -6.293455375443e+03 2.271190841114e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267940 IEndB= 267940 NGot= 402653184 MDV= 402483967 LenX= 402483967 LenY= 402401730 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652424 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= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 1.39D+03 2.86D+01. AX will form 144 AO Fock derivatives at one time. 142 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 4.30D+02 3.46D+00. 142 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 1.58D+00 1.97D-01. 141 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 6.15D-04 2.67D-03. 90 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 7.32D-08 1.80D-05. 8 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 8.51D-12 3.20D-07. 2 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 3.51D-15 3.95D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 669 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 430.667 46.392 223.586 -14.433 10.761 145.340 786.752 166.359 492.368 -35.247 38.733 261.134 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7762.800S Wed Jul 5 03:14:16 2017 -18.80537 -18.76268 -18.73367 -14.03521 -10.03145 -9.96855 -9.95500 -9.94123 -9.93917 -9.92031 -9.91766 -9.91246 -9.91177 -9.91081 -9.91000 -9.90654 -9.90026 -9.90002 -9.89905 -9.89765 -9.89549 -9.89478 -9.88975 -9.88292 -1.01149 -0.93072 -0.92745 -0.87861 -0.79186 -0.76136 -0.74463 -0.70644 -0.69726 -0.68166 -0.67566 -0.66790 -0.65168 -0.62035 -0.60045 -0.56402 -0.55990 -0.54925 -0.54156 -0.53074 -0.50018 -0.48595 -0.47670 -0.46132 -0.44351 -0.43436 -0.42936 -0.42522 -0.42374 -0.41635 -0.40966 -0.40160 -0.38940 -0.38626 -0.37760 -0.37566 -0.37525 -0.37001 -0.36366 -0.35914 -0.35510 -0.35235 -0.34717 -0.33940 -0.33821 -0.33007 -0.32272 -0.31852 -0.31142 -0.30992 -0.29588 -0.29044 -0.28891 -0.27771 -0.27276 -0.26806 -0.25953 -0.25861 -0.23639 -0.22627 -0.20435 -0.18418 -0.16957 -0.08305 -0.05839 -0.04879 -0.01029 -0.00147 0.04128 0.05999 0.06960 0.07119 0.08217 0.08563 0.09428 0.09912 0.10774 0.11213 0.11639 0.11938 0.12611 0.12783 0.12885 0.13113 0.13296 0.14297 0.15405 0.15463 0.15661 0.16482 0.17132 0.17485 0.17602 0.18172 0.18370 0.18475 0.19113 0.19696 0.20003 0.20485 0.20627 0.21342 0.21470 0.22304 0.22707 0.22949 0.23324 0.23713 0.24091 0.25069 0.25474 0.26422 0.27057 0.27258 0.28763 0.29641 0.30383 0.30768 0.30987 0.31275 0.31959 0.32195 0.32573 0.33263 0.33547 0.33943 0.34143 0.35108 0.35334 0.35889 0.36533 0.36691 0.37134 0.37607 0.38179 0.38277 0.38332 0.39192 0.39573 0.40429 0.40642 0.41030 0.42131 0.42537 0.42631 0.43075 0.44034 0.44685 0.44836 0.45916 0.46710 0.47122 0.48054 0.48567 0.49247 0.49340 0.50511 0.51535 0.52302 0.52626 0.52738 0.54507 0.54970 0.57337 0.57809 0.59125 0.59975 0.60283 0.60869 0.63188 0.64750 0.66430 0.67067 0.67362 0.69101 0.70143 0.70918 0.72654 0.73293 0.74986 0.75661 0.76928 0.78480 0.79599 0.81688 0.82266 0.83877 0.84890 0.86268 0.86832 0.87740 0.88959 0.90167 0.91057 0.93506 0.95398 0.95716 0.96335 0.98400 0.99941 1.01072 1.01368 1.02104 1.04520 1.04730 1.05591 1.06964 1.07390 1.08395 1.09063 1.09722 1.12022 1.12329 1.13012 1.14573 1.15779 1.16529 1.17314 1.18724 1.20667 1.21331 1.22569 1.24721 1.26854 1.27525 1.28698 1.32066 1.36783 1.38837 1.41044 1.42831 1.46176 1.47973 1.48355 1.56220 1.62957 1.71105 1.73438 22.30620 22.40102 22.48211 22.51589 22.52549 22.56041 22.56631 22.58739 22.59014 22.61746 22.63676 22.66999 22.67474 22.69199 22.70479 22.71675 22.75228 22.77591 22.78149 22.81162 31.54367 41.46747 41.54463 41.57345 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.222694 -0.423183 -0.229309 -0.157544 -0.131459 -0.150745 -0.463193 -0.480140 -0.437250 -0.431889 0.046982 0.141965 0.348553 -0.567038 -0.401258 0.390093 0.428097 -0.450093 -0.473385 -0.584182 0.416481 -0.368942 -0.644328 -0.646314 0.204634 0.247494 0.242610 0.210140 0.221118 0.261915 0.196309 0.238755 0.227600 0.196351 0.241720 0.277823 0.375944 0.234984 0.235753 0.250626 0.240464 0.219809 0.235773 0.235996 0.218793 0.237751 0.238413 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N C C C C C C C C C C C C C C C C C C C C -0.222694 -0.047239 -0.229309 -0.157544 0.073176 0.096749 -0.010443 0.002893 -0.002187 -0.007939 0.046982 0.141965 0.348553 -0.325318 -0.123435 0.390093 0.428097 -0.215109 -0.237632 -0.333556 0.416481 -0.128478 0.047250 0.048642 -0.00002 -2.45808941e+00 -1.60308263e+00 -5.51209919e-01 4.30666922e+02 4.63923668e+01 2.23585826e+02 -1.44329824e+01 1.07614683e+01 1.45339647e+02 -16.2562 -4.3955 -1.4632 -0.0008 -0.0002 6.8996 17.1791 26.2274 31.3782 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0038 25.5090 31.3761 47.6730 50.0215 64.0345 72.4138 110.0757 131.4816 138.9786 154.1217 175.4783 187.4428 207.0196 225.3044 242.3543 244.2196 278.0666 295.4749 314.9695 346.7123 360.2442 372.6687 395.6156 410.6569 415.4050 453.1280 470.2148 483.6995 511.6403 521.1088 522.2997 541.9209 550.8827 557.3680 633.5878 642.1557 653.6265 686.7927 693.7909 721.2739 761.6599 778.8027 784.1120 794.2463 809.6592 818.7466 823.5039 834.0558 884.4950 886.9664 898.1738 904.5598 917.3768 932.2601 939.8996 963.7896 965.2427 974.6412 1001.8415 1021.5186 1038.1451 1056.7269 1060.3666 1069.3232 1099.0930 1099.9956 1107.2359 1111.9372 1130.8775 1155.9532 1158.0150 1170.0859 1174.4050 1190.5020 1220.0426 1234.0531 1245.8065 1259.5761 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