Gaussian 09 GINC-KIMIK2027 CBGUSER 000262146 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 258.20939999999985 0 1 AuxInfo=1/0/N:21,19,20,17,18,6,7,15,14,8,12,10,11,5,9,16,3,4,13,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,16.3/rA:48ONCCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s2s4;s2s8;s2;s11;s1s12;s13;s14;s15;s16;s16;s17;s18;s19s20;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s1;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15217.inp" -scrdir="/scratch/" chk=000262146.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 000262146 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 13 42 9 10 11 5 6 8 22 5 7 9 23 24 25 7 26 27 28 29 10 30 31 32 33 34 35 12 36 37 13 38 39 14 40 15 41 16 43 17 18 19 44 20 45 21 46 21 47 48 1.4511 0.9718 1.5006 1.4976 1.501 1.5433 1.5513 1.5422 1.1129 1.5434 1.5469 1.5455 1.1129 1.1034 1.0994 1.5404 1.1018 1.1023 1.1119 1.1008 1.5409 1.1081 1.1073 1.1131 1.1115 1.1125 1.1125 1.5361 1.1108 1.1147 1.54 1.1082 1.1064 1.5043 1.115 1.3366 1.092 1.4701 1.1065 1.4052 1.4068 1.3972 1.0891 1.3962 1.0878 1.3982 1.0888 1.3991 1.0885 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 13 9 9 10 5 5 5 6 6 8 5 5 5 7 7 9 3 3 3 4 4 24 3 3 3 7 7 26 4 4 4 6 6 28 3 3 3 10 10 30 2 2 2 4 4 32 2 2 2 8 8 34 2 2 2 12 12 36 11 11 11 13 13 38 1 1 1 12 12 14 13 13 15 14 14 16 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 42 10 11 11 6 8 22 8 22 22 7 9 23 9 23 23 4 24 25 24 25 25 7 26 27 26 27 27 6 28 29 28 29 29 10 30 31 30 31 31 4 32 33 32 33 33 8 34 35 34 35 35 12 36 37 36 37 37 13 38 39 38 39 39 12 14 40 14 40 40 15 41 41 16 43 43 17 18 18 19 44 44 20 45 45 21 46 46 21 47 47 20 48 48 110.6087 111.8473 110.131 111.9438 104.3449 112.9877 109.9736 112.1202 109.4867 107.8852 104.8852 112.3095 110.0804 112.0414 110.2261 107.3241 104.5905 110.2426 112.6758 110.2079 112.8261 106.3574 107.0405 110.4068 111.3288 110.8196 110.7308 106.5639 106.7984 110.9467 110.8479 110.4743 111.1263 106.7009 116.0657 108.8359 108.9933 108.7051 107.7596 106.0224 111.8737 108.1107 112.5957 108.2697 109.2819 106.4704 111.0657 112.2181 109.9128 109.5655 107.9529 105.9146 110.4162 113.3138 108.3215 109.5115 108.6095 106.4912 112.527 109.4583 110.4261 109.3971 109.02 105.7855 108.0538 103.4657 108.3286 113.1389 111.0327 112.3525 122.2829 114.2013 123.5138 124.137 120.769 115.09 121.2985 119.3462 119.3524 120.169 119.836 119.9934 120.1767 119.8984 119.9245 120.2652 119.7806 119.9543 120.2419 119.8705 119.8875 119.7926 120.1201 120.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 42 42 42 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 6 6 6 8 8 8 22 22 22 5 5 5 8 8 8 22 22 22 5 5 5 6 6 6 22 22 22 7 7 7 9 9 9 23 23 23 5 5 5 9 9 9 23 23 23 5 5 5 7 7 7 23 23 23 3 3 3 26 26 26 27 27 27 3 3 3 30 30 30 31 31 31 2 2 2 36 36 36 37 37 37 11 11 11 38 38 38 39 39 39 1 1 12 12 40 40 13 13 41 41 14 14 43 43 15 15 18 18 15 15 17 17 16 16 44 44 16 16 45 45 17 17 46 46 18 18 47 47 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 18 18 18 18 19 19 19 19 20 20 20 20 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 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 12 14 40 4 32 33 4 32 33 8 34 35 8 34 35 12 36 37 12 36 37 4 24 25 4 24 25 4 24 25 7 26 27 7 26 27 7 26 27 10 30 31 10 30 31 10 30 31 3 24 25 3 24 25 3 24 25 6 28 29 6 28 29 6 28 29 2 32 33 2 32 33 2 32 33 4 28 29 4 28 29 4 28 29 2 34 35 2 34 35 2 34 35 13 38 39 13 38 39 13 38 39 1 14 40 1 14 40 1 14 40 15 41 15 41 15 41 16 43 16 43 17 18 17 18 19 44 19 44 20 45 20 45 21 46 21 46 21 47 21 47 20 48 20 48 19 48 19 48 68.549 -171.2494 -51.8249 -71.567 169.3077 51.9715 163.2791 44.1538 -73.1825 93.1344 -29.8889 -147.4695 -142.7205 94.2562 -23.3244 -160.41 76.3274 -41.5976 74.4911 -48.7714 -166.6965 -34.2115 84.2409 -157.1134 87.8401 -153.7075 -35.0619 -151.5537 -33.1013 85.5443 21.7288 -98.9796 142.8689 -100.8919 138.3997 20.2482 139.4064 18.6979 -99.4535 -24.8392 -147.8006 96.9958 92.7381 -30.2232 -145.4268 -146.6283 90.4104 -24.7932 33.7494 -84.7265 156.5538 -88.1743 153.3497 34.63 152.3075 33.8316 -84.8881 -20.1405 -140.5911 101.0464 101.9581 -18.4926 -136.855 -138.6001 100.9492 -17.4132 64.4793 -176.4894 -60.9071 -53.2754 65.7559 -178.6618 -174.4066 -55.3753 60.207 -1.0126 119.7401 -122.0224 119.4331 -119.8142 -1.5768 -122.5303 -1.7777 116.4598 -56.1632 68.3739 -176.7248 66.8666 -168.5963 -53.695 -178.6501 -54.113 60.7883 52.8132 174.6745 -69.2568 178.2578 -59.8809 56.1878 -65.8237 56.0376 172.1063 178.7058 64.7743 -62.6286 56.8098 -57.1217 175.4755 -58.4318 -172.3633 60.2338 150.2572 -29.2486 -93.0714 87.4228 33.6362 -145.8697 179.3319 0.0875 -1.2087 179.5469 38.3061 -142.3283 -142.4108 36.9549 179.7028 0.1664 0.3371 -179.1992 -179.9367 0.301 -0.5585 179.6792 0.0507 -179.9174 179.5863 -0.3818 0.3931 -179.7063 -179.8446 0.056 -0.2204 179.8974 179.7476 -0.1345 -0.0018 179.8804 -179.9023 -0.0201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 16290 NPrTT= 81525 LenC2= 14604 LenP2D= 46346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 9.86D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00224 0.00347 0.00406 0.00495 0.00656 0.00824 0.00888 0.01007 0.01085 0.01424 0.01709 0.01755 0.01860 0.02036 0.02060 0.02070 0.02100 0.02105 0.02116 0.02119 0.02123 0.02143 0.02181 0.02596 0.03011 0.03496 0.03645 0.03714 0.03876 0.04217 0.04326 0.04651 0.04681 0.04734 0.04809 0.04950 0.04987 0.05130 0.05273 0.05433 0.05493 0.05583 0.05728 0.05892 0.06127 0.06463 0.06931 0.07145 0.07344 0.07507 0.07566 0.07983 0.08447 0.08665 0.08866 0.08982 0.09234 0.09374 0.09732 0.09870 0.10154 0.12368 0.13011 0.13244 0.14716 0.15673 0.15880 0.15970 0.15998 0.16000 0.16001 0.16012 0.16015 0.16058 0.16819 0.17673 0.18960 0.19710 0.19989 0.21248 0.21999 0.22004 0.22034 0.23395 0.23501 0.25064 0.25121 0.25578 0.26513 0.26646 0.27181 0.27810 0.27844 0.28514 0.28610 0.28788 0.30272 0.31398 0.31909 0.32093 0.32152 0.32258 0.32296 0.32312 0.32335 0.32421 0.32460 0.32580 0.32606 0.32780 0.32845 0.32860 0.32983 0.33053 0.33187 0.33324 0.33477 0.33612 0.33786 0.33825 0.34607 0.34950 0.34976 0.35028 0.35079 0.35197 0.36234 0.36465 0.39391 0.41467 0.41605 0.45072 0.45749 0.45939 0.49478 0.53048 0.61357 RFO step: Lambda=-5.44809003D-08. 1 2 0.00076022 0.00000022 0.00000379 0.00000379 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 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2.96991 2.93978 2.09264 2.93554 2.93742 2.92778 2.09556 2.09297 2.09117 2.94790 2.09005 2.08613 2.08988 2.09205 2.92578 2.09446 2.09803 2.09232 2.12272 2.11442 2.09123 2.91603 2.11519 2.08927 2.93438 2.09408 2.09970 2.84799 2.09596 2.57420 2.07732 2.79189 2.08131 2.69301 2.69061 2.66246 2.07054 2.66694 2.07412 2.67719 2.07127 2.67126 2.07091 2.07047 1.89059 1.95387 1.95533 1.96513 1.81959 1.96562 1.92350 1.97095 1.91378 1.87067 1.78628 2.00102 1.92782 1.96765 1.93667 1.84661 1.82482 1.91684 1.97501 1.90058 1.97615 1.86969 1.86312 1.93981 1.91622 1.94186 1.92600 1.87738 1.84294 1.95015 1.91133 1.95611 1.92927 1.87451 2.02072 1.89199 1.90955 1.90618 1.86729 1.86190 2.01508 1.87657 1.93133 1.87695 1.89002 1.86779 2.00633 1.91241 1.89765 1.91022 1.88287 1.84746 1.97346 1.94986 1.88239 1.90098 1.89009 1.86279 1.98096 1.90637 1.91629 1.90272 1.89128 1.86246 1.91677 1.84107 1.92834 1.96648 1.88737 1.92405 2.16248 1.99647 2.12420 2.22382 2.04896 2.01040 2.15100 2.07286 2.05932 2.10895 2.09133 2.08289 2.11614 2.07737 2.08967 2.10271 2.08952 2.09095 2.09543 2.09234 2.09542 2.08382 2.09891 2.10046 0.91998 3.04351 -1.16054 -1.21100 2.97745 0.94327 2.84543 0.75069 -1.28349 1.54964 -0.60977 -2.62135 -2.51205 1.61174 -0.39984 -2.73052 1.40071 -0.64116 1.33194 -0.82002 -2.86189 -0.56276 1.47399 -2.72094 1.58002 -2.66642 -0.57816 -2.61523 -0.57848 1.50978 0.18946 -1.93098 2.27726 -1.94983 2.21291 0.13797 2.24861 0.12817 -1.94678 -0.63825 -2.78650 1.47259 1.41719 -0.73107 -2.75516 -2.75654 1.37839 -0.64570 0.71883 -1.32912 2.87627 -1.41741 2.81783 0.74004 2.78178 0.73383 -1.34396 -0.59344 -2.72440 1.48409 1.56531 -0.56565 -2.64034 -2.65011 1.50212 -0.57257 1.05019 -3.13847 -1.12570 -0.98447 1.11006 3.12283 -3.10418 -1.00965 1.00312 0.25214 2.37926 -1.81345 2.37128 -1.78478 0.30569 -1.82934 0.29779 2.38826 -0.81140 1.34916 -2.93166 1.32938 -2.79325 -0.79088 -2.94484 -0.78427 1.21809 1.11997 -3.03620 -0.99955 -2.98448 -0.85747 1.17919 -0.96497 1.16205 -3.08448 -3.06044 1.17603 -0.95497 1.09369 -0.95302 -3.08402 -0.92699 -2.97371 1.17847 2.30467 -0.84584 -1.88748 1.24519 0.22269 -2.92782 3.11186 -0.03238 -0.02018 3.11876 0.01479 -3.13076 -3.12420 0.01343 3.13645 0.00027 -0.00120 -3.13739 -3.13759 0.00023 0.00025 3.13807 0.00175 -3.13859 3.13796 -0.00238 0.00018 3.14019 -3.13762 0.00239 -0.00129 -3.14137 3.13904 -0.00103 0.00034 3.14041 -3.13967 0.00040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000009 0.003571 0.000760 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.101270e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 13 42 9 10 11 5 6 8 22 5 7 9 23 24 25 7 26 27 28 29 10 30 31 32 33 34 35 12 36 37 13 38 39 14 40 15 41 16 43 17 18 19 44 20 45 21 46 21 47 48 1.4854 0.9919 1.4876 1.4888 1.4904 1.5565 1.5715 1.5557 1.1074 1.5535 1.5544 1.5493 1.1089 1.1076 1.1066 1.5599 1.106 1.1039 1.1059 1.1071 1.5483 1.1083 1.1102 1.1072 1.1233 1.1189 1.1066 1.5431 1.1193 1.1056 1.5528 1.1081 1.1111 1.5071 1.1091 1.3622 1.0993 1.4774 1.1014 1.4251 1.4238 1.4089 1.0957 1.4113 1.0976 1.4167 1.0961 1.4136 1.0959 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 13 9 9 10 5 5 5 6 6 8 5 5 5 7 7 9 3 3 3 4 4 24 3 3 3 7 7 26 4 4 4 6 6 28 3 3 3 10 10 30 2 2 2 4 4 32 2 2 2 8 8 34 2 2 2 12 12 36 11 11 11 13 13 38 1 1 1 12 12 14 13 13 15 14 14 16 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 42 10 11 11 6 8 22 8 22 22 7 9 23 9 23 23 4 24 25 24 25 25 7 26 27 26 27 27 6 28 29 28 29 29 10 30 31 30 31 31 4 32 33 32 33 33 8 34 35 34 35 35 12 36 37 36 37 37 13 38 39 38 39 39 12 14 40 14 40 40 15 41 41 16 43 43 17 18 18 19 44 44 20 45 45 21 46 46 21 47 47 20 48 48 108.3237 111.9447 112.0263 112.597 104.2531 112.6236 110.2043 112.9385 109.6463 107.1787 102.3444 114.6581 110.4528 112.7356 110.96 105.8048 104.5475 109.8296 113.1605 108.8931 113.2297 107.1254 106.748 111.1382 109.8042 111.255 110.3682 107.5479 105.5988 111.7314 109.5118 112.0768 110.5378 107.4002 115.7856 108.4067 109.4117 109.2026 106.9892 106.6774 115.4507 107.5158 110.6589 107.5399 108.2979 107.0166 114.9445 109.5803 108.7338 109.4481 107.8793 105.8498 113.0763 111.7166 107.8518 108.9184 108.2902 106.7323 113.4926 109.2238 109.8024 109.0233 108.3634 106.7089 109.8265 105.4833 110.486 112.675 108.1347 110.2378 123.8926 114.3924 121.713 127.4241 117.3898 115.1859 123.248 118.7621 117.9896 120.8341 119.8261 119.3391 121.2464 119.0241 119.7291 120.4771 119.7207 119.8022 120.0587 119.8824 120.0588 119.3941 120.2585 120.3473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 42 42 42 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 6 6 6 8 8 8 22 22 22 5 5 5 8 8 8 22 22 22 5 5 5 6 6 6 22 22 22 7 7 7 9 9 9 23 23 23 5 5 5 9 9 9 23 23 23 5 5 5 7 7 7 23 23 23 3 3 3 26 26 26 27 27 27 3 3 3 30 30 30 31 31 31 2 2 2 36 36 36 37 37 37 11 11 11 38 38 38 39 39 39 1 1 12 12 40 40 13 13 41 41 14 14 43 43 15 15 18 18 15 15 17 17 16 16 44 44 16 16 45 45 17 17 46 46 18 18 47 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 18 18 18 18 19 19 19 19 20 20 20 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 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 12 14 40 4 32 33 4 32 33 8 34 35 8 34 35 12 36 37 12 36 37 4 24 25 4 24 25 4 24 25 7 26 27 7 26 27 7 26 27 10 30 31 10 30 31 10 30 31 3 24 25 3 24 25 3 24 25 6 28 29 6 28 29 6 28 29 2 32 33 2 32 33 2 32 33 4 28 29 4 28 29 4 28 29 2 34 35 2 34 35 2 34 35 13 38 39 13 38 39 13 38 39 1 14 40 1 14 40 1 14 40 15 41 15 41 15 41 16 43 16 43 17 18 17 18 19 44 19 44 20 45 20 45 21 46 21 46 21 47 21 47 20 48 20 48 19 48 19 52.6755 174.3505 -66.5275 -69.3981 170.5894 54.0403 163.0211 43.0086 -73.5405 88.7976 -34.9262 -150.1861 -143.9276 92.3486 -22.9113 -156.4385 80.2609 -36.7295 76.3301 -46.9705 -163.9609 -32.2715 84.4203 -155.928 90.5148 -152.7934 -33.1417 -149.8601 -33.1683 86.4834 10.8935 -110.5889 130.5424 -111.6866 126.831 7.9623 128.8662 7.3837 -111.485 -36.5673 -159.6431 84.3835 81.2079 -41.868 -157.8414 -157.9308 78.9934 -36.98 41.1908 -76.1464 164.8028 -81.2064 161.4563 42.4055 159.3834 42.0462 -77.0046 -33.9861 -156.0832 85.0501 89.7083 -32.3888 -151.2556 -151.8183 86.0846 -32.7822 60.1786 -179.822 -64.4953 -56.3997 63.5996 178.9264 -177.8465 -57.8472 57.4796 14.413 136.2877 -103.94 135.8215 -102.3039 17.4684 -104.8708 17.0039 136.7762 -46.4954 77.2984 -167.9776 76.161 -160.0452 -45.3213 -168.7411 -44.9472 69.7767 64.1559 -173.976 -57.2848 -171.0112 -49.1431 67.5482 -55.3011 66.5671 -176.7417 -175.3401 67.3898 -54.7053 62.6801 -54.5899 -176.6851 -53.0979 -170.3679 67.5369 132.0325 -48.4784 -108.1551 71.334 12.7457 -167.7652 178.3063 -1.8379 -1.1468 178.7091 0.8779 -179.3558 -178.9806 0.7856 179.7007 0.0169 -0.0673 -179.751 -179.7656 0.0184 0.013 179.797 0.0986 -179.8246 179.7839 -0.1394 0.0104 179.9193 -179.772 0.1369 -0.0735 -179.9849 179.8497 -0.0618 0.0193 179.9307 -179.8894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.20939999999985 AuxInfo=1/0/N:21,19,20,17,18,6,7,15,14,8,12,10,11,5,9,16,3,4,13,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,16.3/rA:48ONCCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s2s4;s2s8;s2;s11;s1s12;s13;s14;s15;s16;s16;s17;s18;s19s20;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s1;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.279632 0.000000 5.992844 3.052250 0.000000 6.324428 2.523574 2.442177 0.000000 6.855549 3.082764 1.543348 1.543432 0.000000 5.548094 3.278073 1.551252 2.478517 2.444307 0.000000 5.761561 2.969348 2.485884 1.546928 2.449862 1.540374 0.000000 5.060798 2.505217 1.542177 3.241922 2.572793 2.566387 3.417455 0.000000 5.590782 1.500551 3.237921 1.545543 2.565533 3.423162 2.564400 3.322331 0.000000 4.794384 1.497608 2.615531 3.108828 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4.689258 6.275484 8.724671 7.608426 8.905149 7.788553 7.225064 8.463391 6.640861 7.594496 5.331398 4.959324 4.261137 2.809226 2.794581 2.187356 1.095677 3.440154 2.167542 3.920729 3.440037 9.732667 7.975476 9.703903 9.355403 8.485071 7.082154 6.186466 7.916433 8.218382 9.474470 5.809696 7.305671 8.270556 7.570112 5.990647 4.547514 4.646547 5.980463 4.947536 2.199863 5.649061 3.872621 0.000000 6.084162 5.434013 6.685884 5.147020 6.576266 5.433772 4.359843 7.230398 5.048672 6.842992 5.532346 5.926801 5.030255 4.050053 2.688195 2.179059 3.436759 1.097575 3.913379 2.175458 3.439782 7.563733 5.195324 6.962777 7.354347 5.844420 5.250478 3.322537 4.525399 7.234617 8.317305 4.167647 5.940332 7.413858 7.426794 6.470275 4.731811 6.408211 6.822131 4.741774 4.735301 6.850921 2.362081 4.349386 0.000000 7.131778 8.329085 10.672872 9.209908 10.651960 9.637631 8.812532 10.617709 8.372320 9.741972 7.472875 7.345855 6.667948 5.170708 4.722585 3.453961 2.171985 3.911869 1.096064 3.437217 2.179888 11.683521 9.332536 11.322931 11.141932 10.252290 9.076465 7.733158 9.292418 10.463042 11.655822 7.377693 8.968079 10.311618 9.841039 8.063047 6.527415 7.025943 8.404559 7.223098 4.686099 8.106672 5.621897 2.489151 5.009437 0.000000 8.127923 7.726812 9.095727 7.321776 8.810846 7.871821 6.682039 9.676425 7.186824 9.180138 7.628093 8.041315 7.195095 5.947360 4.672059 3.459081 3.920994 2.175704 3.439274 1.095874 2.179658 9.962744 7.116590 9.096750 9.535894 8.215832 7.746353 5.720876 6.658745 9.722445 10.749040 6.179494 7.906221 9.649483 9.742745 8.435173 6.667159 8.306161 9.033763 7.096163 6.296965 8.996595 4.723723 5.016599 2.501546 4.346277 0.000000 8.554123 8.935698 10.845557 9.110359 10.630723 9.690219 8.613578 11.142626 8.611609 10.420136 8.426087 8.618313 7.844033 6.377494 5.429983 3.953501 3.445104 3.441820 2.184444 2.182557 1.095642 11.799275 8.994904 11.085904 11.235931 10.160902 9.362695 7.569535 8.802866 11.108128 12.215135 7.542465 9.235243 10.911745 10.771937 9.106328 7.397302 8.562601 9.689383 8.086910 6.287681 9.515608 5.955409 4.342151 4.346625 2.513558 2.516030 0.000000 0.4719467 0.1604376 0.1352130 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= 262 262 262 262 262 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 16290 NPrTT= 81525 LenC2= 14333 LenP2D= 45075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 9.72D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 259 259 259 259 259 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -868.533597422888 -868.643990686058 -0.110393263170 -868.933821942055 -0.289831255997 -868.942543605282 -0.008721663226 -868.948247030995 -0.005703425713 -868.948945272363 -0.000698241368 -868.949013472027 -0.000068199664 -868.949020816240 -0.000007344212 -868.949014186280 0.000006629960 -868.949014496054 -0.000000309774 -868.949014563114 -0.000000067059 -868.949014802870 -0.000000239757 -868.949014810386 -0.000000007516 -868.949014810861 -0.000000000475 -868.949014810890 -0.000000000029 -868.949014810990 -0.000000000100 -868.949014811 16 8.650161175922e+02 -5.469984887059e+03 2.011259400856e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353272. IVT= 230902 IEndB= 230902 NGot= 939524096 MDV= 327475505 LenX= 327475505 LenY= 327405368 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04617907e+00 2.20404982e-01 -4.29076793e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018768208 -0.013910487 0.009159594 0.000838542 0.001695874 -0.022333440 0.005727308 0.001231140 0.007565693 -0.001993369 0.006162941 -0.009894689 0.002776211 0.005094429 0.003108657 0.000092757 0.000462269 0.007013550 -0.010245100 0.001435551 -0.001360780 0.007044843 -0.009100798 0.000209934 -0.005994329 -0.000267518 0.008483972 -0.003114719 -0.002986618 0.007703731 -0.004957498 0.001821294 0.004318922 0.001424158 0.002603365 -0.007085494 0.002118970 -0.002311740 0.003505374 0.014201881 -0.012118783 0.005644682 -0.004816437 0.021796008 -0.001899821 0.009691751 -0.003194755 0.001233526 -0.003508035 -0.006198145 0.002376656 0.002140885 0.004046437 0.000148955 -0.007835813 -0.005472818 0.004182172 0.000089174 0.008757376 -0.006157298 -0.008940534 0.005307750 -0.002192740 -0.002490145 -0.001523783 -0.001785529 0.000506968 -0.003237890 -0.000788143 -0.000264444 0.002293743 0.001880249 0.002548835 -0.000187271 -0.003250231 0.000407491 0.002332716 0.002199751 0.000683837 -0.001892556 0.001089468 0.008655376 0.007398986 0.000674333 -0.000499877 0.003390823 0.000589537 0.000419936 -0.000309408 -0.000771723 0.002331162 -0.001314581 -0.001221113 0.002504567 -0.002118505 0.002047841 0.003690410 -0.001823143 -0.003320734 -0.001623987 0.000790198 -0.003174961 -0.002223440 0.003872966 -0.000029751 0.003673299 0.000418672 -0.002958124 0.005108474 -0.001655060 0.003039326 -0.001269044 0.000855677 0.001209164 0.002212660 -0.000706890 0.001583435 -0.002907469 0.003373440 -0.008918604 -0.003539252 -0.001384120 -0.002268839 0.013848719 -0.007610362 0.004224808 -0.004939456 -0.010175823 -0.003188548 0.001068706 -0.003059231 0.003146355 0.005629097 0.001742600 -0.002173559 -0.004256218 -0.001483271 0.002213477 -0.000345100 0.004307707 -0.003054289 -0.004903542 0.002851593 -0.000724751 0.022333440 0.005557836 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -868.966923144003 -868.967086964500 -0.000163820497 -868.967086443854 0.000000520647 -868.967182952994 -0.000096509140 -868.967183583815 -0.000000630821 -868.967183399260 0.000000184555 -868.967183923612 -0.000000524352 -868.967183931459 -0.000000007846 -868.967183931948 -0.000000000489 -868.967183932124 -0.000000000176 -868.967183932092 0.000000000032 -868.967183932 11 8.643106298531e+02 -5.367574919718e+03 1.960368575908e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353272. IVT= 230902 IEndB= 230902 NGot= 939524096 MDV= 327475505 LenX= 327475505 LenY= 327405368 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.750122 -13.984548 -9.944996 -9.917513 -9.915004 -9.914411 -9.912509 -9.905061 -9.904795 -9.904363 -9.903162 -9.902925 -9.902666 -9.898249 -9.897033 -9.894494 -9.892235 -9.886693 -9.883587 -9.881262 -9.877188 -0.915785 -0.834470 -0.776542 -0.751925 -0.725615 -0.696587 -0.695067 -0.672661 -0.660896 -0.634770 -0.618933 -0.600332 -0.588201 -0.557015 -0.544847 -0.528548 -0.510305 -0.491979 -0.484065 -0.470806 -0.465308 -0.445962 -0.439733 -0.420524 -0.416759 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1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 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 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1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13239 0.85941 0.94677 0.92965 1.10201 1.10291 1.22054 0.35052 0.35349 0.45641 1.15939 0.83087 0.82697 0.77190 0.93391 0.90096 1.17362 0.06862 0.05272 0.37887 1.17438 0.81413 0.72493 0.58029 0.88344 0.84976 0.86263 0.10372 0.00761 0.03961 1.17438 0.81406 0.72576 0.57448 0.84850 0.87995 0.87313 0.03393 0.14396 0.04226 1.17433 0.81415 0.72417 0.64956 0.87004 0.89979 0.88107 0.13081 0.18841 0.15293 1.17434 0.81419 0.72589 0.63013 0.84944 0.90610 0.88798 0.09636 0.18817 0.18885 1.17433 0.81417 0.72517 0.63744 0.89870 0.90065 0.84692 0.16828 0.18372 0.08019 1.17434 0.81415 0.72678 0.63801 0.89881 0.86986 0.87802 0.19186 0.12656 0.14863 1.17438 0.81412 0.73361 0.63549 0.93364 0.80744 0.87483 0.22882 0.03669 0.16707 1.17435 0.81417 0.73240 0.63351 0.80267 0.91757 0.90428 0.06235 0.16095 0.15190 1.17435 0.81416 0.73136 0.63657 0.88531 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8.76119112e-01 2.28548463e-01 -6.87397989e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2269 0.5809 -1.7472 2.8895 -119.0073 -121.8099 -132.7700 -6.6593 6.3905 4.3323 5.5217 2.7192 -8.2409 -6.6593 6.3905 4.3323 -78.9157 12.3171 7.9563 -4.3529 1.9742 -25.1940 10.6011 0.7240 -2.7393 -14.2102 -7575.1352 -2266.5005 -882.6387 1.6622 -15.0010 -71.6175 55.3551 -214.1400 56.7890 -1615.6433 -1536.8011 -542.2070 23.1720 -4.8416 10.6218 0 -868.9671839 6.058E-9 1.667E-5 4.1052794,2.0216435,-6.126923,-4.9510543,4.7511913,3.2209835 C01 [X(C19H27N1O1)] 0.8761191 0.2285485 -0.687398 @ -0.000007489 -0.000038351 0.000021458 -0.000057799 0.000010981 -0.000036131 0.000062011 0.000025053 -0.000037791 0.000030946 0.000009014 -0.000007380 -0.000039392 -0.000031489 0.000022390 -0.000019959 -0.000006812 0.000061865 -0.000033404 0.000012128 -0.000016557 -0.000008631 -0.000030376 0.000001139 0.000004950 -0.000014495 0.000025371 0.000060843 -0.000009055 0.000036538 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-0.000000938 -0.000004858 -0.000003764 0.000012430 0.000009615 0.000005651 0.000007125 -0.000000693 -0.000001600 0.000007062 -0.000008774 0.000002162 0.000013895 0.000001935 0.000006310 0.000016259 -0.000009392 0.000005571 0.000003918 0.000004211 -0.000000783 0.000001009 0.000000693 0.000002861 -0.000004589 -0.000001695 -0.000001222 -0.000003341 0.000001143 0.000004659 -0.000008192 -0.000000821 0.000003280 -0.000007646 258.20939999999985 AuxInfo=1/0/N:21,19,20,17,18,6,7,15,14,8,12,10,11,5,9,16,3,4,13,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,16.3/rA:48ONCCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s2s4;s2s8;s2;s11;s1s12;s13;s14;s15;s16;s16;s17;s18;s19s20;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s1;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000262146 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H27NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.20939999999985 0 1 AuxInfo=1/0/N:21,19,20,17,18,6,7,15,14,8,12,10,11,5,9,16,3,4,13,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,16.3/rA:48ONCCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s2s4;s2s8;s2;s11;s1s12;s13;s14;s15;s16;s16;s17;s18;s19s20;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s1;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16227.inp" -scrdir="/scratch/" chk=000262146-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 000262146 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000349 0.000077 0.063158 0.024955 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.462780e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1673.9285368252 264 612 264 78 78 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 48 48 48 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 0 258.20939999999985 AuxInfo=1/0/N:21,19,20,17,18,6,7,15,14,8,12,10,11,5,9,16,3,4,13,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,16.3/rA:48ONCCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s2s4;s2s8;s2;s11;s1s12;s13;s14;s15;s16;s16;s17;s18;s19s20;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s1;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.431582 0.000000 6.176524 3.052861 0.000000 6.488835 2.567915 2.459777 0.000000 7.076102 3.155652 1.556475 1.553454 0.000000 5.537583 3.159629 1.571526 2.480646 2.469162 0.000000 5.987857 3.083598 2.513150 1.554405 2.421127 1.559932 0.000000 5.413800 2.560872 1.555672 3.292311 2.589520 2.606815 3.573293 0.000000 5.681825 1.487602 3.211839 1.549310 2.611860 3.300896 2.584186 3.327331 0.000000 5.019268 1.488841 2.629203 3.138080 2.964357 3.390622 3.805341 1.548258 2.466780 0.000000 3.877616 1.490384 4.511991 3.862615 4.606373 4.495150 4.323540 3.788799 2.469245 2.478536 0.000000 2.486466 2.530854 5.113252 5.000671 5.612277 4.927504 5.094090 4.181750 3.813787 3.177551 1.543094 0.000000 1.485440 3.122123 5.212448 5.145270 5.889898 4.574618 4.769062 4.587061 4.261769 3.994868 2.588973 1.552830 0.000000 2.381835 3.872869 6.152148 5.539487 6.590311 5.308162 5.103041 5.769939 4.622956 5.061858 3.159117 2.546952 1.507093 0.000000 3.548015 4.050665 6.065783 5.084691 6.326142 5.021045 4.497264 6.025327 4.392213 5.416416 3.658177 3.542777 2.533092 1.362203 0.000000 4.803981 5.281437 7.295920 5.986767 7.372992 6.192985 5.420330 7.384274 5.341207 6.717642 4.812828 4.834790 3.935543 2.546413 1.477368 0.000000 5.219126 6.275856 8.548817 7.245897 8.628650 7.516187 6.790863 8.482553 6.427666 7.682591 5.523855 5.380105 4.595094 3.088514 2.553823 1.425069 0.000000 5.979932 5.826175 7.453624 5.912453 7.369880 6.253644 5.249306 7.823929 5.562710 7.283089 5.640959 5.911459 5.020276 3.790821 2.496822 1.423804 2.441827 0.000000 6.600878 7.508089 9.720502 8.232087 9.685633 8.645485 7.780868 9.758702 7.486194 8.950145 6.785109 6.750224 5.999942 4.494481 3.837231 2.464544 1.408893 2.815809 0.000000 7.221777 7.139676 8.775469 7.089063 8.585526 7.576490 6.481985 9.194906 6.760813 8.612648 6.884231 7.184749 6.335752 5.007935 3.804783 2.470525 2.825132 1.411267 2.443561 0.000000 7.494564 7.893603 9.830065 8.171797 9.674913 8.680922 7.656643 10.085505 7.639916 9.373031 7.389743 7.552585 6.755901 5.298218 4.334398 2.857863 2.452903 2.447093 1.416704 1.413557 0.000000 6.942854 4.129076 1.107379 3.386530 2.199878 2.205943 3.316967 2.159636 4.286349 3.511537 5.565642 6.065414 6.117348 7.120842 7.041268 8.274959 9.550555 8.383147 10.718159 9.694922 10.791842 0.000000 7.407009 3.465597 3.423057 1.108921 2.201554 3.419381 2.208864 4.336272 2.136806 4.094318 4.586370 5.851813 6.009045 6.202741 5.585126 6.261626 7.505240 5.986788 8.345423 7.013259 8.136124 4.217009 0.000000 8.007499 4.219134 2.195187 2.180395 1.107554 2.911208 2.771124 3.494665 3.524776 4.056370 5.666436 6.670163 6.837131 7.467593 7.070860 8.025543 9.336947 7.850649 10.318566 8.997848 10.174929 2.389641 2.418394 0.000000 7.482626 3.316432 2.236512 2.234677 1.106584 3.441323 3.422380 2.712807 2.802171 2.810323 4.643994 5.748199 6.298021 7.060293 6.924426 7.981040 9.152732 8.069188 10.223608 9.268275 10.283847 2.760804 2.700088 1.781291 0.000000 6.172654 4.260251 2.224091 3.343129 3.158143 1.106018 2.215306 3.395280 4.353252 4.407561 5.567309 5.885628 5.365466 6.063871 5.699940 6.801941 8.158148 6.738625 9.236430 8.013057 9.181684 2.346524 4.123711 3.259944 4.179127 0.000000 4.473962 2.890614 2.205438 3.112479 3.288564 1.103944 2.202457 2.587649 3.463673 3.224266 4.007168 4.134512 3.622757 4.475934 4.371568 5.668652 6.918705 5.939789 8.131208 7.319664 8.314394 2.886596 4.127300 3.918043 4.113383 1.782759 0.000000 5.385448 3.060490 3.382560 2.216344 3.388228 2.225582 1.105911 4.148431 2.680524 4.124100 3.997266 4.659727 4.133028 4.215956 3.464609 4.329386 5.713946 4.173991 6.696825 5.445620 6.592927 4.258774 2.748575 3.842608 4.286855 2.865474 2.379404 0.000000 6.950087 4.164649 3.139533 2.188903 2.865189 2.206965 1.107068 4.442005 3.480031 4.818469 5.393334 6.182408 5.771395 5.987600 5.219789 5.956484 7.363895 5.532578 8.224892 6.637868 7.917908 3.682790 2.393865 2.777388 3.918330 2.370162 3.024931 1.783504 0.000000 4.704348 2.949091 2.176558 4.015270 3.503575 2.697162 3.919577 1.108338 3.988415 2.180442 3.966546 3.945150 4.121429 5.433581 5.813770 7.243065 8.304405 7.781641 9.628357 9.184477 10.029645 2.604880 5.110958 4.337214 3.786938 3.340306 2.290135 4.324603 4.805961 0.000000 6.254857 3.466148 2.191077 4.067973 3.038700 3.526368 4.516049 1.110242 4.143144 2.152733 4.589398 4.973120 5.537284 6.781390 7.103647 8.464917 9.533689 8.914730 10.816357 10.277735 11.161158 2.348641 5.015517 3.806285 2.849888 4.158780 3.616107 5.190608 5.285112 1.779699 0.000000 5.622743 2.104831 4.113547 2.158754 3.534846 3.845745 2.827160 4.295353 1.107209 3.398556 2.559991 3.876453 4.141378 4.131524 3.695448 4.439481 5.505354 4.601340 6.482775 5.737816 6.590967 5.192953 2.414207 4.314001 3.832241 4.838325 3.904823 2.522226 3.625832 4.808637 5.184974 0.000000 6.474041 2.157273 3.774926 2.180581 2.887364 4.210982 3.537470 3.747934 1.123294 2.694848 2.856249 4.340806 5.078429 5.448402 5.303597 6.162301 7.135965 6.391456 8.139548 7.497752 8.308430 4.766427 2.431053 3.757825 2.653709 5.244647 4.452359 3.750543 4.312241 4.574765 4.327298 1.793223 0.000000 6.045690 2.141287 3.028616 3.207343 2.867438 4.055839 4.256083 2.191482 2.546601 1.118891 3.009977 3.990101 4.965714 5.907725 6.185813 7.382030 8.326000 7.867282 9.529113 9.133700 9.900882 3.820663 3.962664 3.908200 2.313963 5.052149 4.124396 4.694779 5.166976 3.083410 2.386573 3.563503 2.298483 0.000000 4.614854 2.121232 3.540493 4.208279 4.049829 4.227450 4.767728 2.161896 3.357454 1.106638 2.485291 2.760950 3.815995 5.029251 5.648575 6.995562 7.814157 7.744282 9.134953 9.078411 9.711019 4.307236 5.156588 5.128407 3.826170 5.198464 3.834874 4.954666 5.816723 2.393437 2.521558 4.145752 3.514173 1.775645 0.000000 4.663962 2.169947 5.057394 4.406269 4.993432 5.320577 5.148951 4.178642 2.926015 2.674645 1.119324 2.180373 3.536072 4.090088 4.654316 5.691108 6.258568 6.527861 7.460583 7.691033 8.110892 6.070257 5.030973 6.069551 4.779842 6.414776 4.927672 4.943644 6.195285 4.497702 4.766346 3.129589 2.877894 2.855493 2.488039 0.000000 4.170085 2.110416 5.085298 3.937697 4.993900 4.831754 4.329224 4.631864 2.526205 3.397643 1.105600 2.162014 2.779110 2.777368 3.012752 3.950583 4.634575 4.743859 5.821971 5.912885 6.383293 6.180616 4.468908 5.971530 5.130397 5.875210 4.398813 3.793658 5.315384 4.831253 5.505844 2.126388 2.969337 3.826182 3.566131 1.785443 0.000000 2.748171 3.469732 6.190649 5.931821 6.606264 6.020823 6.095361 5.207668 4.620075 4.091843 2.176041 1.108141 2.181976 2.751031 3.902263 4.997225 5.249517 6.210721 6.578187 7.371898 7.536346 7.147165 6.699780 7.675080 6.662739 6.979523 5.225590 5.584692 7.170202 4.983760 5.921267 4.548275 5.007976 4.765561 3.544229 2.433784 2.531385 0.000000 2.662197 2.773425 4.890943 5.277152 5.584411 4.928584 5.397550 3.710035 4.221533 2.870399 2.185727 1.111109 2.175539 3.479500 4.489764 5.851767 6.431089 6.892926 7.816255 8.204160 8.615585 5.724168 6.227564 6.654946 5.641347 5.842232 4.116122 5.150541 6.497407 3.352164 4.347470 4.541067 4.677768 3.741492 2.159630 2.564764 3.085944 1.780600 0.000000 2.142411 2.732637 4.293204 4.411393 5.078864 3.521756 3.847393 3.866056 3.813328 3.571205 2.775984 2.171081 1.109133 2.158230 2.662820 4.138155 5.072673 4.969225 6.434822 6.357710 6.991999 5.160364 5.338050 5.960624 5.615768 4.266904 2.538693 3.296355 4.829089 3.371938 4.889370 3.821860 4.760044 4.606088 3.627040 3.828355 3.041560 3.085043 2.535267 0.000000 2.590337 4.710117 7.161668 6.528018 7.582085 6.384685 6.179327 6.656002 5.486948 5.836054 3.731178 2.947720 2.201837 1.099264 2.153662 2.847910 2.846974 4.245555 4.217445 5.268389 5.263490 8.134093 7.153963 8.492002 7.976561 7.147347 5.528861 5.285524 7.064202 6.296581 7.615333 4.952473 6.200773 6.638085 5.653764 4.472768 3.317063 2.721195 3.875266 3.101522 0.000000 0.991911 4.457627 5.945113 6.597037 6.971123 5.493097 6.163674 5.016705 5.834136 4.745150 4.034568 2.598713 2.029005 3.249048 4.382004 5.711099 6.182676 6.838022 7.572986 8.120957 8.448124 6.620787 7.589111 7.917793 7.311250 6.109229 4.423998 5.721687 7.152683 4.212906 5.740697 5.958092 6.568738 5.787960 4.208596 4.714955 4.562222 2.955882 2.340202 2.441925 3.504669 0.000000 3.866911 3.589715 5.183743 4.222943 5.447860 4.033455 3.461906 5.351798 3.799124 4.935099 3.621975 3.723623 2.723259 2.109278 1.101384 2.186447 3.496804 2.643201 4.650916 4.053192 4.881261 6.126992 4.750211 6.117705 6.150658 4.669285 3.485235 2.411419 4.147599 5.189461 6.455448 3.197416 4.821821 5.709229 5.343952 4.693321 3.105455 4.348820 4.536929 2.389512 3.105766 4.552267 0.000000 4.689257 6.275485 8.724671 7.608426 8.905149 7.788554 7.225064 8.463392 6.640861 7.594496 5.331398 4.959325 4.261137 2.809226 2.794581 2.187356 1.095677 3.440154 2.167541 3.920729 3.440037 9.732667 7.975476 9.703904 9.355404 8.485072 7.082155 6.186466 7.916434 8.218382 9.474470 5.809697 7.305671 8.270556 7.570113 5.990647 4.547514 4.646547 5.980464 4.947536 2.199863 5.649062 3.872621 0.000000 6.084162 5.434013 6.685884 5.147020 6.576266 5.433772 4.359843 7.230399 5.048672 6.842993 5.532346 5.926801 5.030255 4.050053 2.688195 2.179059 3.436759 1.097575 3.913379 2.175458 3.439782 7.563733 5.195324 6.962777 7.354347 5.844421 5.250478 3.322537 4.525399 7.234617 8.317305 4.167646 5.940332 7.413858 7.426794 6.470275 4.731811 6.408211 6.822132 4.741775 4.735301 6.850921 2.362082 4.349387 0.000000 7.131778 8.329086 10.672872 9.209908 10.651961 9.637631 8.812532 10.617710 8.372320 9.741972 7.472875 7.345855 6.667948 5.170709 4.722585 3.453962 2.171985 3.911869 1.096064 3.437217 2.179888 11.683522 9.332536 11.322931 11.141932 10.252291 9.076465 7.733158 9.292419 10.463042 11.655822 7.377693 8.968079 10.311618 9.841040 8.063047 6.527416 7.025943 8.404559 7.223098 4.686099 8.106672 5.621897 2.489151 5.009437 0.000000 8.127922 7.726811 9.095726 7.321775 8.810846 7.871820 6.682038 9.676425 7.186823 9.180138 7.628093 8.041314 7.195095 5.947359 4.672059 3.459080 3.920993 2.175703 3.439274 1.095873 2.179658 9.962744 7.116589 9.096750 9.535893 8.215832 7.746352 5.720876 6.658745 9.722444 10.749039 6.179494 7.906220 9.649482 9.742745 8.435173 6.667158 8.306160 9.033763 7.096162 6.296965 8.996594 4.723723 5.016599 2.501545 4.346277 0.000000 8.554122 8.935697 10.845556 9.110358 10.630723 9.690218 8.613577 11.142626 8.611608 10.420136 8.426087 8.618313 7.844033 6.377493 5.429983 3.953501 3.445104 3.441820 2.184445 2.182557 1.095642 11.799275 8.994904 11.085904 11.235931 10.160902 9.362695 7.569535 8.802866 11.108127 12.215135 7.542465 9.235243 10.911745 10.771937 9.106328 7.397302 8.562602 9.689383 8.086910 6.287681 9.515608 5.955409 4.342151 4.346624 2.513558 2.516030 0.000000 C19H27NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.20939999999985 AuxInfo=1/0/N:21,19,20,17,18,6,7,15,14,8,12,10,11,5,9,16,3,4,13,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,16.3/rA:48ONCCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s2s4;s2s8;s2;s11;s1s12;s13;s14;s15;s16;s16;s17;s18;s19s20;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s1;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4719467 0.1604376 0.1352130 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= 16290 NPrTT= 81525 LenC2= 14333 LenP2D= 45075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 9.72D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 259 259 259 259 259 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -868.568530188015 -868.715122395581 -0.146592207566 -868.952152806235 -0.237030410653 -868.960059876013 -0.007907069778 -868.965997776679 -0.005937900666 -868.966890190136 -0.000892413456 -868.966978096036 -0.000087905900 -868.966985323677 -0.000007227641 -868.967087170846 -0.000101847169 -868.967088240358 -0.000001069512 -868.967088098307 0.000000142051 -868.967088368149 -0.000000269842 -868.967088377308 -0.000000009159 -868.967088378248 -0.000000000940 -868.967088378325 -0.000000000077 -868.967088378386 -0.000000000060 -868.967088378 16 8.643110911073e+02 -5.367575497395e+03 1.960368781084e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353716. IVT= 231346 IEndB= 231346 NGot= 939524096 MDV= 327475061 LenX= 327475061 LenY= 327404924 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523348 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621136329. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 4.05D+02 1.37D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 8.66D+01 1.81D+00. 144 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 3.16D-01 5.56D-02. 144 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 5.25D-05 6.04D-04. 68 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 1.16D-08 1.18D-05. 3 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 7.06D-13 9.93D-08. 2 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 4.52D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 649 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.476 29.030 227.944 -15.716 5.463 150.565 425.914 65.414 435.555 -35.675 12.413 251.833 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5240.300S Wed Mar 7 21:36:04 2018 -18.75011 -13.98456 -9.94499 -9.91751 -9.91499 -9.91441 -9.91250 -9.90505 -9.90479 -9.90436 -9.90315 -9.90292 -9.90265 -9.89825 -9.89702 -9.89449 -9.89224 -9.88669 -9.88360 -9.88125 -9.87719 -0.91578 -0.83447 -0.77653 -0.75193 -0.72561 -0.69658 -0.69506 -0.67266 -0.66089 -0.63477 -0.61893 -0.60033 -0.58820 -0.55701 -0.54484 -0.52855 -0.51031 -0.49198 -0.48406 -0.47081 -0.46530 -0.44596 -0.43973 -0.42053 -0.41675 -0.41129 -0.40597 -0.39432 -0.39124 -0.38305 -0.37435 -0.37058 -0.36839 -0.36481 -0.34884 -0.34401 -0.33715 -0.33101 -0.32961 -0.31624 -0.31240 -0.30354 -0.29795 -0.29389 -0.29177 -0.28165 -0.27622 -0.27185 -0.27050 -0.26679 -0.26293 -0.26185 -0.25611 -0.22453 -0.21306 -0.19421 -0.15928 -0.06408 -0.03511 0.01441 0.04847 0.05690 0.08003 0.08663 0.09293 0.09614 0.10166 0.10380 0.10781 0.11161 0.11670 0.11802 0.12427 0.12581 0.13070 0.13308 0.13379 0.13903 0.14137 0.14350 0.15567 0.15742 0.16347 0.16900 0.16990 0.17169 0.17914 0.18465 0.18974 0.19458 0.19798 0.20223 0.21062 0.21616 0.21792 0.22599 0.23028 0.23153 0.24018 0.25216 0.25688 0.25958 0.27036 0.27218 0.27673 0.27786 0.28252 0.29120 0.29818 0.30372 0.30810 0.31131 0.32012 0.32453 0.32857 0.33362 0.33817 0.34586 0.34820 0.35336 0.35837 0.36338 0.36630 0.37268 0.37491 0.37780 0.38120 0.38603 0.38844 0.39610 0.40427 0.41058 0.41196 0.41866 0.42626 0.43393 0.43984 0.44407 0.44580 0.45674 0.45844 0.46394 0.46948 0.47545 0.48090 0.48551 0.48705 0.49670 0.51243 0.52666 0.53045 0.55118 0.55469 0.56596 0.57789 0.58084 0.58699 0.59928 0.60809 0.61519 0.62099 0.64375 0.66144 0.66256 0.67106 0.69550 0.70938 0.71387 0.74161 0.76365 0.80091 0.82053 0.84165 0.85440 0.86499 0.87681 0.90533 0.92076 0.92981 0.93042 0.95398 0.96131 0.96579 0.98837 0.99234 1.00552 1.00789 1.02681 1.03245 1.04684 1.04759 1.05680 1.07748 1.08822 1.10713 1.11663 1.12884 1.13283 1.15303 1.15469 1.16823 1.17420 1.18545 1.19595 1.20425 1.21337 1.25727 1.27119 1.28338 1.29141 1.30546 1.34501 1.34829 1.40666 1.42082 1.44202 1.48552 1.50867 1.51940 1.54886 1.63980 1.74574 22.30539 22.46724 22.49006 22.53168 22.55548 22.55817 22.56701 22.59500 22.63307 22.65267 22.66117 22.66575 22.67407 22.69085 22.69306 22.70774 22.71072 22.76700 22.79193 31.56459 41.53495 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.454134 -0.097868 -0.040896 -0.110186 -0.485242 -0.461211 -0.429577 -0.466781 -0.406014 -0.354155 -0.360324 -0.460953 -0.123510 -0.173015 -0.335944 0.488770 -0.395788 -0.405519 -0.233411 -0.235726 -0.245213 0.201112 0.211542 0.209142 0.207709 0.212250 0.215033 0.190465 0.207840 0.196403 0.194967 0.212066 0.176255 0.190696 0.198324 0.193537 0.225131 0.216807 0.185179 0.219092 0.243788 0.327977 0.219794 0.226615 0.227477 0.224255 0.225072 0.228170 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 O N C C C C C C C C C C C C C C C C C C C -0.126157 -0.097868 0.160216 0.101357 -0.068391 -0.033928 -0.031273 -0.075412 -0.017693 0.034865 0.058343 -0.058967 0.095582 0.070773 -0.116149 0.488770 -0.169173 -0.178042 -0.009156 -0.010654 -0.017043 0.00000 8.29972941e-01 -2.97936916e-01 7.17653285e-01 2.67476215e+02 2.90298994e+01 2.27944319e+02 -1.57160769e+01 5.46313475e+00 1.50564638e+02 -16.7963 -4.5831 -0.0006 -0.0006 -0.0002 3.7122 13.2185 18.2333 28.0300 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0858 18.0076 27.9219 46.6530 57.7252 86.1363 105.2115 115.0058 130.6646 153.5151 204.2295 235.1802 255.4512 269.7157 297.9850 300.8993 316.7555 325.2457 353.7099 371.6002 382.0607 401.6032 410.7012 422.7201 467.9759 508.0610 518.2101 548.1180 551.3084 595.9621 616.3394 664.5103 696.9808 706.3443 758.3158 763.3567 765.9833 796.7046 801.8825 812.7343 839.7658 845.0556 861.3137 863.6318 892.0779 903.5325 922.1312 927.5288 954.3022 958.9284 975.3816 978.2250 985.1315 988.5565 993.6049 997.5021 1006.2045 1018.1963 1026.4900 1043.0258 1047.9560 1068.8089 1073.4682 1084.1479 1087.9506 1111.4092 1122.0162 1129.6745 1165.8580 1171.4205 1173.0366 1189.7547 1197.4175 1204.1018 1207.4129 1217.5475 1223.8431 1231.8905 1240.1256 1253.6641 1268.2247 1280.7394 1290.0863 1297.6925 1299.4371 1302.9847 1312.8100 1317.2444 1325.1542 1329.2920 1336.1997 1341.1312 1353.0382 1361.2487 1371.7962 1381.0821 1394.2557 1407.1079 1441.2742 1450.5301 1452.4617 1455.5014 1459.2935 1464.4309 1473.8461 1478.3318 1483.2767 1485.7192 1584.6202 1612.0928 1670.5561 2819.9041 2854.6966 2867.0790 2958.3411 2959.8787 2975.4151 2980.1301 2986.3094 2994.3580 2994.9410 3010.5026 3011.8106 3018.5020 3023.3665 3027.0980 3038.6921 3040.0623 3042.3809 3068.7327 3078.8917 3105.1054 3114.5324 3124.2122 3136.8144 3147.3364 3163.8461 3543.5728 4.3334 3.9361 3.8717 4.3375 4.0181 3.5500 4.6157 2.2863 2.7509 2.4851 2.6654 1.7535 2.1763 2.1444 3.0554 2.6438 3.3782 2.6510 2.8384 2.2712 2.6521 2.6372 2.5445 1.8549 2.3579 3.5733 2.7956 2.8107 3.1505 5.5914 6.4166 2.5540 1.7246 2.9850 2.1236 1.7384 1.9649 2.6268 3.5110 2.6777 2.4689 1.3601 1.7920 2.4451 1.9500 2.1117 1.5353 1.8919 2.8502 2.3123 1.4079 2.0927 1.3307 6.0597 2.2412 1.2767 1.9475 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