Gaussian 09 GINC-KIMIK2031 CBGUSER 000198599 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 224.17329999999987 0 1 AuxInfo=1/0/N:15,16,17,18,12,11,13,14,8,9,4,5,7,6,10,2,3,1/CRV:15.3,18.1/rA:42O1NNCCCCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s4;s4s5;s2s4;s1s3s5;s6;s7;s2;s3;s11;s12;s13s15;s14s16;s4;s5;s6;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1181.inp" -scrdir="/scratch/" chk=000198599.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 000198599 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 10 6 9 13 7 10 14 7 8 9 19 6 8 10 20 11 21 12 22 23 24 25 26 15 27 28 16 29 30 17 31 32 18 33 34 17 35 36 18 37 38 39 40 41 42 1.227 1.4982 1.4966 1.4945 1.4904 1.388 1.489 1.5538 1.5349 1.5465 1.1173 1.5517 1.5312 1.5301 1.1182 1.5464 1.1264 1.5497 1.1247 1.1053 1.1062 1.1118 1.112 1.5337 1.1055 1.1052 1.5342 1.1069 1.1046 1.5392 1.1141 1.1096 1.5366 1.1119 1.1175 1.534 1.1059 1.1078 1.5338 1.1062 1.1071 1.1053 1.1058 1.1055 1.108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 7 7 10 7 7 7 8 8 9 6 6 6 8 8 10 2 2 2 5 5 11 3 3 3 4 4 12 4 4 4 5 5 23 2 2 2 4 4 25 1 1 3 6 6 6 15 15 27 7 7 7 16 16 29 2 2 2 17 17 31 3 3 3 18 18 33 11 11 11 17 17 35 12 12 12 18 18 37 13 13 13 15 15 39 14 14 14 16 16 41 2 2 2 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 9 13 13 10 14 14 8 9 19 9 19 19 8 10 20 10 20 20 5 11 21 11 21 21 4 12 22 12 22 22 5 23 24 23 24 24 4 25 26 25 26 26 3 5 5 15 27 28 27 28 28 16 29 30 29 30 30 17 31 32 31 32 32 18 33 34 33 34 34 17 35 36 35 36 36 18 37 38 37 38 38 15 39 40 39 40 40 16 41 42 41 42 42 113.6216 110.5648 111.6578 125.4126 114.9106 119.5883 110.9053 111.9179 108.0983 109.3634 109.2646 107.1831 112.1012 108.7199 108.6214 109.9541 110.2755 107.0189 110.2672 113.7197 105.5371 110.7465 107.8155 108.4458 113.2693 109.0426 106.7775 110.3037 108.544 108.7583 107.6837 110.8943 110.9068 110.6611 110.5943 106.1352 111.2297 112.8384 107.2587 108.9044 109.6995 106.7745 120.5635 121.2311 118.2046 110.6115 110.2837 109.8543 109.9534 109.9777 106.0622 111.1108 109.8341 109.8228 109.6231 109.9597 106.3776 114.6241 106.4819 108.883 109.8741 110.4233 106.1498 110.7052 108.7296 108.8818 110.7731 110.5737 107.0765 111.2006 109.9202 109.7922 110.0534 109.7833 105.9569 110.8773 109.8541 110.0231 109.9775 109.9486 106.0478 110.7115 109.8078 110.1435 110.1561 109.9604 105.9549 111.0237 109.6208 109.5993 110.4779 109.9087 106.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D150 D151 D152 D153 D154 D155 D156 D157 9 9 9 13 13 13 6 6 6 13 13 13 6 6 6 9 9 9 10 10 10 14 14 14 7 7 14 14 7 7 7 10 10 10 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 7 8 8 8 19 19 19 8 8 8 10 10 10 20 20 20 6 6 6 10 10 10 20 20 20 6 6 8 8 20 20 2 2 2 5 5 5 21 21 21 3 3 3 4 4 4 22 22 22 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 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 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 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 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 6 6 6 6 6 6 9 9 9 9 9 9 13 13 13 13 13 13 7 7 7 7 7 7 10 10 10 10 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 5 11 21 5 11 21 4 25 26 4 25 26 17 31 32 17 31 32 4 12 22 4 12 22 1 5 1 5 18 33 34 18 33 34 3 12 22 3 12 22 3 12 22 5 23 24 5 23 24 5 23 24 2 25 26 2 25 26 2 25 26 2 11 21 2 11 21 2 11 21 4 23 24 4 23 24 4 23 24 1 3 1 3 1 3 15 27 28 15 27 28 15 27 28 16 29 30 16 29 30 16 29 30 17 35 36 17 35 36 17 35 36 18 37 38 18 37 38 18 37 38 15 39 40 15 39 40 15 39 40 16 41 42 16 41 42 16 41 42 13 39 40 13 39 40 13 39 40 14 41 42 14 41 42 14 41 42 -51.6932 73.3855 -167.8724 -178.1565 -53.0777 65.6644 54.7048 -68.0299 174.6629 -179.4091 57.8562 -59.451 52.6993 -69.0092 176.926 -74.8508 163.4408 49.376 -3.057 120.1742 -122.4787 -179.6017 -56.3705 60.9766 -178.2822 2.0466 -1.8862 178.4427 55.9453 -65.9596 177.7022 -120.8166 117.2785 0.9404 33.8312 -88.7024 152.2346 -88.5984 148.8679 29.805 153.5932 31.0595 -88.0034 -63.4764 175.3175 57.6552 60.4259 -60.7803 -178.4426 177.4612 56.2551 -61.4072 64.5952 -170.4334 -53.905 -58.7094 66.262 -177.2097 -177.0509 -52.0795 64.4489 54.7275 -72.0293 169.4731 -67.0426 166.2005 47.7029 176.835 50.0781 -68.4194 -59.5099 61.8419 179.1632 61.5511 -177.0971 -59.7757 179.3308 -59.3174 58.004 -88.2315 91.4373 148.6986 -31.6325 28.918 -151.4131 54.667 -67.1833 176.261 179.4893 57.639 -58.9168 -62.3964 175.7533 59.1976 55.3307 -66.1326 177.2104 -179.6877 58.849 -57.8079 -60.7552 177.7815 61.1245 -53.9156 -176.0401 67.7806 68.1288 -53.9958 -170.1751 -175.4367 62.4388 -53.7406 -56.0369 -177.8054 65.8091 65.5498 -56.2187 -172.6042 -177.8368 60.3946 -55.9909 -53.4234 -175.276 68.4082 66.4141 -55.4384 -171.7543 -176.8289 61.3185 -54.9973 -53.3811 -175.719 68.2263 67.317 -55.0209 -171.0756 -174.1384 63.5236 -52.531 53.1306 174.7785 -68.8084 175.1779 -63.1742 53.2388 -68.5707 53.0772 169.4902 54.6619 176.501 -66.7643 176.3581 -61.8028 54.9319 -67.2277 54.6114 171.3462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 12246 NPrTT= 61176 LenC2= 11406 LenP2D= 37587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.42D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00482 0.00491 0.00531 0.00540 0.00619 0.00774 0.01092 0.01234 0.01340 0.01695 0.02175 0.02322 0.02436 0.02677 0.02870 0.03300 0.03664 0.03931 0.03972 0.04102 0.04155 0.04230 0.04318 0.04433 0.04447 0.04688 0.04812 0.04848 0.04911 0.04985 0.05104 0.05376 0.05417 0.05481 0.05586 0.05632 0.05838 0.05879 0.06036 0.06189 0.06326 0.06577 0.06796 0.07065 0.07217 0.07419 0.07774 0.07875 0.07892 0.07952 0.08028 0.08068 0.08229 0.08389 0.08638 0.08866 0.08989 0.09275 0.09448 0.10861 0.11015 0.12043 0.12083 0.12244 0.13708 0.14796 0.16260 0.16438 0.17315 0.17630 0.19124 0.20601 0.21677 0.24077 0.25685 0.25991 0.26383 0.26676 0.26741 0.26929 0.27411 0.27688 0.27960 0.28142 0.28237 0.28434 0.28755 0.29026 0.29818 0.30963 0.31076 0.31361 0.31547 0.31797 0.31890 0.32164 0.32254 0.32365 0.32395 0.32474 0.32643 0.32669 0.32812 0.32845 0.32898 0.32944 0.33003 0.33013 0.33039 0.33054 0.33078 0.33099 0.33106 0.33144 0.33296 0.33437 0.33733 0.44445 0.81898 RFO step: Lambda=-7.15389718D-07. 1 2 3 0.00128386 0.00000105 0.00000000 0.00000183 0.00000173 0.00000173 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 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 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 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1.86413 1.92185 1.91482 1.91649 1.92882 1.91435 1.86677 1.92775 1.90885 1.90340 1.92915 1.91939 1.87436 -0.89998 1.32585 -2.91321 3.08339 -0.97397 1.07016 0.97076 -1.15155 3.07157 -3.03965 1.12122 -0.93884 0.96972 -1.13383 3.12652 -1.32972 2.84992 0.82708 0.14384 2.32367 -1.92834 3.11650 -0.98685 1.04433 2.99335 -0.16300 0.02717 -3.12918 1.02098 -1.08713 -3.12204 -2.27713 1.89795 -0.13696 0.50486 -1.65222 2.56150 -1.62631 2.49980 0.43034 2.59586 0.43879 -1.63068 -1.10178 3.07082 1.00014 1.07142 -1.03916 -3.10984 3.11688 1.00629 -1.06438 1.10160 -2.99782 -0.97612 -1.04729 1.13647 -3.12501 -3.12050 -0.93673 1.08497 0.94531 -1.27338 2.95404 -1.20067 2.86382 0.80806 3.08883 0.87014 -1.18562 -1.04447 1.05446 3.12603 1.08599 -3.09826 -1.02670 3.13438 -1.04988 1.02169 -1.46660 1.68947 2.65676 -0.47035 0.54775 -2.57936 0.96564 -1.14994 3.08106 -3.12489 1.04272 -1.00947 -1.07168 3.09593 1.04374 0.93074 -1.19325 3.05829 3.13224 1.00825 -1.02339 -1.08229 3.07690 1.04526 -0.94304 -3.09019 1.15269 1.18350 -0.96365 -3.00396 -3.04954 1.08650 -0.95381 -0.93585 -3.08074 1.16032 1.17836 -0.96654 -3.00866 -3.04758 1.09071 -0.95141 -0.95187 -3.07846 1.15780 1.14108 -0.98552 -3.03244 -3.08663 1.06997 -0.97696 -0.96458 -3.09149 1.14666 1.13449 -0.99242 -3.03746 -3.05101 1.10527 -0.93977 0.93184 3.05010 -1.17911 3.07783 -1.08709 0.96688 -1.16358 0.95468 3.00865 0.93622 3.05112 -1.16546 3.07657 -1.09172 0.97489 -1.16080 0.95409 3.02070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000274 0.000035 0.005832 0.001284 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.115749e-06 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 1 2 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 10 6 9 13 7 10 14 7 8 9 19 6 8 10 20 11 21 12 22 23 24 25 26 15 27 28 16 29 30 17 31 32 18 33 34 17 35 36 18 37 38 39 40 41 42 1.2747 1.4939 1.4784 1.4843 1.4923 1.3875 1.4814 1.5559 1.5438 1.5476 1.1079 1.5576 1.5415 1.5334 1.1048 1.5569 1.1105 1.5537 1.1138 1.1064 1.1061 1.121 1.1082 1.55 1.1082 1.1076 1.5459 1.1089 1.1076 1.5545 1.1093 1.1069 1.5417 1.1115 1.1021 1.549 1.1068 1.1103 1.5457 1.1066 1.1102 1.1075 1.1086 1.1069 1.1074 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 9 7 7 10 7 7 7 8 8 9 6 6 6 8 8 10 2 2 2 5 5 11 3 3 3 4 4 12 4 4 4 5 5 23 2 2 2 4 4 25 1 1 3 6 6 6 15 15 27 7 7 7 16 16 29 2 2 2 17 17 31 3 3 3 18 18 33 11 11 11 17 17 35 12 12 12 18 18 37 13 13 13 15 15 39 14 14 14 16 16 41 2 2 2 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 9 13 13 10 14 14 8 9 19 9 19 19 8 10 20 10 20 20 5 11 21 11 21 21 4 12 22 12 22 22 5 23 24 23 24 24 4 25 26 25 26 26 3 5 5 15 27 28 27 28 28 16 29 30 29 30 30 17 31 32 31 32 32 18 33 34 33 34 34 17 35 36 35 36 36 18 37 38 37 38 38 15 39 40 39 40 40 16 41 42 41 42 42 114.4968 111.3403 114.5087 125.747 114.6707 118.9154 110.587 112.9196 107.3581 108.7443 109.8362 107.3131 112.0214 109.1224 107.5639 110.7022 111.4565 105.7233 109.8956 112.6906 106.453 113.4234 106.8297 107.0929 113.5712 109.0249 106.4547 111.4257 108.0173 108.0867 106.9219 110.1331 111.2355 111.2019 110.2568 107.1358 111.0495 113.7817 107.7029 107.6293 109.8968 106.6659 122.3682 120.6172 117.0089 110.0973 110.5855 109.3725 109.5492 110.1897 106.9982 112.2654 108.7992 108.5081 109.7748 110.0868 107.2652 113.4512 107.7419 108.5245 108.814 110.7788 107.3094 110.7151 108.8932 107.0282 109.7904 112.2397 108.0607 111.1021 110.422 108.9603 110.541 108.9912 106.7004 110.8408 110.241 109.1377 110.6783 109.0482 106.7901 110.1218 109.7237 109.7847 110.511 109.6929 106.9529 110.4587 109.3672 109.0492 110.5321 109.9872 107.3806 -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 = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 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 D150 D151 D152 D153 D154 D155 D156 9 9 9 13 13 13 6 6 6 13 13 13 6 6 6 9 9 9 10 10 10 14 14 14 7 7 14 14 7 7 7 10 10 10 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 7 8 8 8 19 19 19 8 8 8 10 10 10 20 20 20 6 6 6 10 10 10 20 20 20 6 6 8 8 20 20 2 2 2 5 5 5 21 21 21 3 3 3 4 4 4 22 22 22 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 12 12 12 37 37 37 38 38 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 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 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 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 6 6 6 6 6 6 9 9 9 9 9 9 13 13 13 13 13 13 7 7 7 7 7 7 10 10 10 10 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 5 11 21 5 11 21 4 25 26 4 25 26 17 31 32 17 31 32 4 12 22 4 12 22 1 5 1 5 18 33 34 18 33 34 3 12 22 3 12 22 3 12 22 5 23 24 5 23 24 5 23 24 2 25 26 2 25 26 2 25 26 2 11 21 2 11 21 2 11 21 4 23 24 4 23 24 4 23 24 1 3 1 3 1 3 15 27 28 15 27 28 15 27 28 16 29 30 16 29 30 16 29 30 17 35 36 17 35 36 17 35 36 18 37 38 18 37 38 18 37 38 15 39 40 15 39 40 15 39 40 16 41 42 16 41 42 16 41 42 13 39 40 13 39 40 13 39 40 14 41 42 14 41 42 14 41 -51.4702 76.0861 -166.8065 176.6594 -55.7843 61.3231 55.5372 -66.0784 175.9105 -174.1286 64.2557 -53.7553 55.5199 -65.0029 179.1059 -76.3445 163.1327 47.2415 8.0789 132.9696 -110.6544 178.5597 -56.5495 59.8265 171.6866 -9.175 1.5724 -179.2892 58.4965 -62.3021 -178.8869 -130.3238 108.8775 -7.7072 28.9903 -94.6007 146.8226 -93.1171 143.2919 24.7152 148.8044 25.2133 -93.3634 -63.1043 175.9542 57.3256 61.4208 -59.5206 -178.1492 178.5821 57.6407 -60.9879 63.1553 -171.6975 -55.9096 -59.981 65.1662 -179.0458 -178.7398 -53.5926 62.1953 54.1018 -73.0458 169.199 -68.8434 164.009 46.2538 176.9147 49.7672 -67.9881 -59.8548 60.4049 179.0919 62.1919 -177.5483 -58.8614 179.5663 -60.1739 58.513 -84.1308 96.7148 152.1397 -27.0147 31.3 -147.8544 55.3115 -65.8894 176.5243 -179.0182 59.781 -57.8054 -61.416 177.3832 59.7968 53.3201 -68.3857 175.2182 179.4561 57.7504 -58.6457 -62.0087 176.2855 59.8894 -54.0325 -177.0579 66.0605 67.7859 -55.2395 -172.1211 -174.7555 62.2191 -54.6625 -53.601 -176.4947 66.5143 67.546 -55.3477 -172.3386 -174.5952 62.5111 -54.4798 -54.494 -176.3492 66.3826 65.4207 -56.4345 -173.7027 -176.8387 61.3061 -55.9621 -55.2501 -177.1161 65.732 65.0145 -56.8514 -174.0034 -174.7801 63.354 -53.798 53.3823 174.7691 -67.5493 176.3392 -62.2739 55.4076 -66.6924 54.6945 172.376 53.6223 174.7988 -66.7998 176.2626 -62.5609 55.8404 -66.5464 54.6301 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.17329999999987 AuxInfo=1/0/N:15,16,17,18,12,11,13,14,8,9,4,5,7,6,10,2,3,1/CRV:15.3,18.1/rA:42O1NNCCCCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s4;s4s5;s2s4;s1s3s5;s6;s7;s2;s3;s11;s12;s13s15;s14s16;s4;s5;s6;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.906718 0.000000 2.272441 3.184323 0.000000 4.151237 2.511470 2.542713 0.000000 2.407035 2.502572 2.505030 2.475520 0.000000 3.203746 1.498204 3.309138 2.955457 1.551673 0.000000 3.664117 3.069049 1.490379 1.553842 2.978101 3.620942 0.000000 3.603205 2.947963 2.811877 1.534858 1.531212 2.557374 2.544054 0.000000 4.682782 1.496584 3.351805 1.546473 2.910280 2.506241 2.569039 2.514230 0.000000 1.227023 3.008160 1.387955 2.924330 1.530130 2.504593 2.558314 2.507001 3.546768 0.000000 4.489123 2.549517 4.740658 3.802976 2.549341 1.546429 4.855133 3.161771 3.189449 3.869493 0.000000 4.562593 4.582987 2.475906 2.547018 4.087800 5.019790 1.549743 3.322611 3.855329 3.596250 6.145375 0.000000 5.089288 1.494519 4.567528 3.848914 3.834753 2.459926 4.428106 4.328597 2.474731 4.366892 2.929095 5.936936 0.000000 2.757709 4.409977 1.489040 3.895844 3.884275 4.620725 2.511567 4.258235 4.657161 2.486886 6.114409 2.942744 5.639571 0.000000 5.567604 2.982514 5.784647 4.834759 3.909038 2.532487 5.839326 4.529229 3.787464 5.025875 1.533689 7.243506 2.528316 7.066963 0.000000 4.861973 5.534729 2.905166 3.914201 5.094474 6.008326 2.543252 4.644852 5.050724 4.182490 7.304138 1.534189 6.824812 2.530702 8.347944 0.000000 6.016191 2.553403 5.717584 4.563302 4.380195 2.938308 5.507271 4.758323 3.178330 5.304537 2.531165 6.943572 1.539243 6.937408 1.533956 8.012981 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13241 0.85928 0.96566 0.83926 1.21301 1.07813 1.12906 0.42090 0.23264 0.38575 1.15945 0.83078 0.83296 0.77646 1.07010 0.90245 1.02206 0.27826 0.02954 0.16509 1.15921 0.83103 0.81908 0.71434 1.02464 0.95155 1.09762 0.21544 0.04045 0.30363 1.17430 0.81402 0.71851 0.61769 0.86095 0.89556 0.87048 -0.01687 0.10547 0.02273 1.17427 0.81397 0.72025 0.63627 0.86596 0.90578 0.87491 0.03231 0.12303 0.07211 1.17438 0.81403 0.72676 0.59792 0.87035 0.83692 0.87171 0.03877 0.06544 0.10629 1.17438 0.81408 0.73037 0.58746 0.89647 0.77392 0.90887 0.00396 0.02672 0.09591 1.17424 0.81415 0.71829 0.65643 0.92244 0.86725 0.88933 0.30409 0.06419 0.15402 1.17434 0.81409 0.72724 0.66882 0.89356 0.83981 0.89210 0.14926 0.13740 0.19040 1.17447 0.81391 0.78813 0.25091 0.85000 0.85599 0.80442 0.14037 0.05786 0.12216 1.17425 0.81419 0.72164 0.61379 0.86716 0.92024 0.88596 0.07052 0.22041 0.14981 1.17428 0.81415 0.72387 0.62222 0.86284 0.91530 0.88810 0.06672 0.22023 0.16060 1.17434 0.81418 0.73187 0.63352 0.81809 0.93940 0.86960 0.09255 0.22318 0.13411 1.17430 0.81423 0.72953 0.64289 0.80068 0.96817 0.86640 0.05203 0.20956 0.14555 1.17428 0.81423 0.72219 0.62653 0.88867 0.88403 0.89112 0.15586 0.11870 0.14829 1.17428 0.81423 0.72250 0.62444 0.89052 0.87542 0.89956 0.16669 0.08931 0.17414 1.17427 0.81427 0.72391 0.60473 0.88478 0.88527 0.89953 0.11606 0.15496 0.14605 1.17428 0.81425 0.72490 0.61137 0.88145 0.87370 0.91173 0.10743 0.09595 0.18682 0.51289 0.28924 0.50777 0.25407 0.51007 0.23821 0.51102 0.28124 0.51562 0.26312 0.51484 0.25261 0.51781 0.28854 0.51548 0.26973 0.51736 0.27439 0.51476 0.27307 0.51385 0.27327 0.51582 0.28127 0.51309 0.26943 0.51553 0.28019 0.51293 0.27639 0.50131 0.23889 0.51632 0.26866 0.51380 0.28522 0.51585 0.26486 0.51436 0.28895 0.51394 0.28257 0.51618 0.27368 0.51409 0.28393 0.51245 0.27389 -0.6139 -4.2193 -1.1260 4.4099 -99.2663 -118.9123 -106.8950 -3.9534 0.4173 -1.7734 9.0916 -10.5544 1.4629 -3.9534 0.4173 -1.7734 17.5835 -29.2850 -1.5988 -9.7314 5.3982 8.3624 3.7434 5.3616 -4.1259 1.0970 -4373.8124 -1161.6145 -701.1954 23.9646 -11.5199 -28.1948 -18.6532 -12.0272 -7.4662 -920.9474 -833.4973 -281.9273 4.8701 -5.6495 7.7518 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:15,16,17,18,12,11,13,14,8,9,4,5,7,6,10,2,3,1/CRV:15.3,18.1/rA:42O1NNCCCCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s4;s4s5;s2s4;s1s3s5;s6;s7;s2;s3;s11;s12;s13s15;s14s16;s4;s5;s6;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.931431 0.000000 2.333184 3.271321 0.000000 4.218441 2.494875 2.550442 0.000000 2.442817 2.498288 2.491729 2.478881 0.000000 3.207883 1.493904 3.356773 2.958759 1.557564 0.000000 3.723012 3.062389 1.492345 1.555855 2.966864 3.614982 0.000000 3.676877 2.941389 2.786917 1.543790 1.541500 2.569580 2.548162 0.000000 4.728688 1.478436 3.421486 1.547590 2.907553 2.499823 2.586720 2.512730 0.000000 1.274746 3.033028 1.387459 2.945832 1.533403 2.518359 2.563477 2.529578 3.573862 0.000000 4.505841 2.539734 4.808029 3.860103 2.603470 1.556934 4.893685 3.237217 3.205399 3.910929 0.000000 4.726448 4.577844 2.480459 2.569177 4.165100 5.064580 1.553683 3.409490 3.854963 3.684127 6.247849 0.000000 5.033343 1.484334 4.611704 3.848867 3.830682 2.459449 4.391190 4.349675 2.491929 4.343132 2.946656 5.888486 0.000000 2.795059 4.453451 1.481414 3.892632 3.864114 4.633720 2.503448 4.242341 4.695464 2.471291 6.148197 2.939273 5.617656 0.000000 5.538765 2.973455 5.851415 4.896403 3.957093 2.546551 5.864772 4.614289 3.818623 5.045800 1.549981 7.312678 2.544135 7.080367 0.000000 5.007037 5.551982 2.919090 3.952232 5.159054 6.053133 2.573668 4.721050 5.081170 4.255516 7.398373 1.545882 6.776679 2.536164 8.403444 0.000000 5.992615 2.540934 5.791787 4.614430 4.420333 2.954287 5.521145 4.833334 3.211825 5.321565 2.555503 6.965811 1.554520 6.949760 1.548986 8.029541 0.000000 4.019580 5.622835 2.487438 4.428315 4.851403 5.843853 2.982546 4.827942 5.526041 3.619172 7.281474 2.545425 6.869353 1.541746 8.329343 1.545708 8.161851 0.000000 5.230646 3.426473 3.410261 1.107922 3.455936 3.962162 2.162573 2.184392 2.154771 3.958000 4.639814 2.542534 4.637238 4.620109 5.642637 4.058890 5.262247 4.847779 0.000000 2.549736 3.434309 3.309208 3.465796 1.104797 2.164520 3.967223 2.200620 3.913271 2.118980 2.739715 5.013214 4.615695 4.546104 4.183340 5.953298 4.979719 5.481260 4.338305 0.000000 2.855798 2.098761 3.605075 3.866919 2.158911 1.110533 4.194310 3.491925 3.405572 2.601982 2.161880 5.674040 2.673670 4.639248 2.757500 6.446200 3.286889 6.011193 4.929596 2.509017 0.000000 4.223418 2.965202 2.099817 2.175585 3.655887 3.898848 1.113781 3.426656 2.583788 3.180180 5.216797 2.174604 4.033314 2.719202 5.927171 2.814610 5.328557 3.336892 2.710788 4.723303 4.366487 0.000000 4.558198 3.300564 3.877599 2.187081 2.198647 2.838442 3.511182 1.106426 2.747404 3.499564 2.935135 4.301146 4.516103 5.342494 4.315944 5.707273 4.640493 5.911160 2.509789 2.562987 3.869266 4.290560 0.000000 3.804669 3.964442 2.894031 2.200828 2.186384 3.528505 2.787563 1.106075 3.491827 2.771036 4.204629 3.178159 5.409259 4.188757 5.648962 4.419803 5.936264 4.474955 2.547732 2.538060 4.322908 3.843872 1.780092 0.000000 5.508559 2.186140 4.379758 2.168557 3.370056 2.876046 3.527057 2.765198 1.121044 4.369470 3.008208 4.622639 2.855916 5.728363 3.561325 5.978224 3.005039 6.490010 2.415177 4.200585 3.894483 3.638797 2.532454 3.763974 0.000000 5.423018 2.100068 3.855014 2.188717 3.897116 3.428433 2.805288 3.482784 1.108197 4.292902 4.171118 3.928901 2.676415 4.905015 4.515406 5.021005 3.566313 5.658146 2.501784 4.948043 4.181803 2.390514 3.770351 4.352432 1.788133 0.000000 5.118312 2.858750 5.042052 3.558733 2.865201 2.205751 4.853413 2.935035 2.981655 4.323258 1.108163 6.060551 3.390721 6.476210 2.186312 7.364024 2.860177 7.438601 4.115598 3.064956 3.093454 5.255033 2.304161 3.893240 2.451921 3.974818 0.000000 4.486944 3.481272 5.231680 4.584270 2.830621 2.189685 5.540791 3.639250 4.183717 4.124668 1.107558 6.826782 3.936757 6.529263 2.194104 7.932104 3.515739 7.653930 5.371968 2.513046 2.483616 5.991080 3.310816 4.423178 4.004087 5.198497 1.781102 0.000000 4.730123 5.008229 2.783778 2.779284 4.058678 5.211129 2.180390 3.144934 4.272486 3.724185 6.268906 1.108932 6.417936 3.381125 7.498636 2.186194 7.348523 2.851313 2.664885 4.723899 5.873170 3.087786 3.978318 2.578718 4.881360 4.573282 6.005618 6.710181 0.000000 5.712807 4.895807 3.430388 2.781483 4.852918 5.582131 2.175623 3.879958 3.900533 4.594387 6.634613 1.107629 6.089541 3.928873 7.605237 2.189229 7.093012 3.506087 2.352160 5.753460 6.299534 2.485096 4.583498 3.755179 4.537009 3.764532 6.310155 7.318701 1.784845 0.000000 4.809572 2.106488 4.776895 4.577050 4.117664 2.721762 4.860130 4.951950 3.402743 4.384116 3.345725 6.397127 1.109295 5.596156 2.815347 7.100568 2.181584 6.983524 5.478829 4.797307 2.458849 4.463805 5.234945 5.954281 3.892299 3.586683 4.057553 4.144642 6.946603 6.730552 0.000000 5.741202 2.114793 4.951379 4.071822 4.611044 3.408919 4.490754 4.905787 2.644457 4.972398 3.953641 5.886200 1.106860 5.830607 3.513233 6.711176 2.205108 6.985367 4.703281 5.507456 3.674488 3.899908 5.112112 5.932885 3.059564 2.351041 4.222400 4.989172 6.559769 5.930595 1.785025 0.000000 3.435478 4.399988 2.120498 4.202242 4.424639 4.865272 2.773404 4.837165 4.712925 3.117468 6.413096 3.344901 5.351568 1.111544 7.135177 2.820500 6.804434 2.184714 4.925564 5.223732 4.797541 2.518550 5.897824 4.971137 5.814587 4.702402 6.790178 6.917223 4.055057 4.142454 5.260405 5.400946 0.000000 2.267541 4.890258 2.089381 4.639301 4.012382 4.799388 3.420222 4.694678 5.375733 2.484891 6.294616 3.932386 5.997424 1.102124 7.230820 3.510877 7.283599 2.208594 5.463634 4.476524 4.590524 3.692334 5.774387 4.607241 6.375897 5.705178 6.758932 6.516562 4.193624 4.968887 5.808174 6.349465 1.791592 0.000000 6.490279 3.981111 6.837367 5.678579 4.786894 3.514226 6.786856 5.298626 4.617599 6.002004 2.196541 8.176298 3.512240 8.115253 1.106844 9.347272 2.197182 9.319025 6.307562 4.874742 3.779259 6.895994 4.798654 6.298722 4.132614 5.309546 2.500711 2.554717 8.292476 8.409758 3.833869 4.368566 8.209273 8.265124 0.000000 5.375550 3.380603 6.041813 5.533992 4.259983 2.824198 6.285700 5.211857 4.514432 5.125740 2.180281 7.790087 2.828181 7.130894 1.110332 8.736910 2.179811 8.491278 6.396661 4.386849 2.575395 6.299731 5.072053 6.198668 4.465130 5.166602 3.093731 2.485632 8.008335 8.190163 2.645639 3.842735 7.142938 7.136827 1.778840 0.000000 5.912204 6.569239 3.918617 4.754111 6.040325 7.034326 3.530297 5.452341 5.977568 5.194962 8.320508 2.190445 7.814807 3.502943 9.384116 1.106616 9.021541 2.195869 4.664937 6.764791 7.473467 3.831663 6.377289 4.990719 6.790777 5.903601 8.205570 8.823253 2.498578 2.548575 8.182237 7.725766 3.840392 4.368510 10.292953 9.761165 0.000000 5.470795 5.579909 3.347470 4.287483 5.657756 6.309473 2.864999 5.303122 5.143456 4.732180 7.694265 2.178919 6.633077 2.822888 8.529634 1.110228 7.977503 2.177603 4.406890 6.553777 6.649091 2.653957 6.269062 5.194765 6.101850 4.859495 7.703935 8.331777 3.095161 2.481885 6.924707 6.407679 2.652971 3.848001 9.506561 8.835429 1.779608 0.000000 6.838004 3.481379 6.718149 5.647238 5.456871 3.943450 6.466225 5.933099 4.189442 6.262562 3.518498 7.920731 2.192059 7.778794 2.197288 8.914709 1.107495 9.040474 6.271645 5.984801 4.078618 6.153400 5.743468 7.035553 3.997605 4.360094 3.877989 4.360597 8.370068 8.014938 2.490954 2.551202 7.525779 8.083989 2.560733 2.490367 9.925799 8.770919 0.000000 6.540680 2.856059 6.039517 4.408281 4.666036 3.400331 5.519296 4.722252 2.984360 5.702656 2.860247 6.838643 2.193650 7.284132 2.187601 8.032411 1.108576 8.350708 4.843410 5.271217 4.010347 5.368218 4.363844 5.815267 2.443740 3.283802 2.720537 3.877024 7.187359 6.815585 3.098513 2.518784 7.179920 7.740969 2.505126 3.095163 8.954851 7.999826 1.780862 0.000000 4.693817 6.495087 3.437960 5.474529 5.838857 6.757404 3.977393 5.915873 6.481845 4.502316 8.238947 3.509221 7.647052 2.175810 9.218985 2.194241 9.012811 1.106925 5.886945 6.437710 6.810841 4.141060 7.005490 5.570508 7.486879 6.521658 8.460248 8.601036 3.870118 4.351964 7.662561 7.705741 2.492383 2.566273 10.239911 9.303572 2.561570 2.487843 9.833715 9.257814 0.000000 3.959769 6.023696 2.777551 4.635291 4.788779 6.003727 3.404836 4.714375 5.901028 3.641542 7.348015 2.847374 7.371315 2.172082 8.540173 2.187661 8.547150 1.107446 5.016700 5.234844 6.206088 4.036116 5.762755 4.139269 6.766359 6.201148 7.462480 7.587703 2.707119 3.867075 7.511465 7.611135 3.092522 2.501787 9.476365 8.720625 2.510833 3.095346 9.489248 8.712608 1.784402 0.000000 0.8954305 0.2842411 0.2599928 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= 222 222 222 222 222 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 12246 NPrTT= 61176 LenC2= 11391 LenP2D= 37510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.49D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 222 222 222 222 222 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -769.318422855533 -769.329882243076 -0.011459387543 -769.580377205904 -0.250494962828 -769.520626716677 0.059750489228 -769.685023171355 -0.164396454678 -769.696446497150 -0.011423325795 -769.697036782275 -0.000590285125 -769.697079889437 -0.000043107162 -769.697087820021 -0.000007930584 -769.697295610895 -0.000207790874 -769.697296875944 -0.000001265049 -769.697296707421 0.000000168523 -769.697297050726 -0.000000343306 -769.697297086196 -0.000000035469 -769.697297087884 -0.000000001688 -769.697297088072 -0.000000000188 -769.697297088035 0.000000000036 -769.697297088 17 7.659789469892e+02 -4.748429109959e+03 1.733867441378e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 939524096 MDV= 598572104 LenX= 598572104 LenY= 598519679 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.41532070e-01 -1.65998176e+00 -4.43007245e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004869963 0.065234524 0.016092117 -0.004308553 -0.009825615 -0.005493991 0.005168332 -0.007136644 -0.003162485 -0.003075546 -0.007476362 0.002524848 0.003477496 0.003927420 -0.001227954 0.001015986 0.007298213 0.004252142 -0.001407991 -0.002368545 0.000842198 -0.000160987 -0.001128199 -0.006366107 0.001760544 0.003551359 0.005205920 -0.002700727 -0.045828341 -0.011433193 -0.000901669 0.001860467 -0.001534795 0.000829495 -0.002535027 0.001613575 0.007467149 0.003986416 0.010511688 -0.004467433 0.009158506 0.002601516 -0.008459848 0.001778734 -0.003271913 0.008178828 -0.003253333 -0.003005384 -0.003919043 -0.003672809 0.001517925 0.003780727 0.003364554 0.000944144 0.000273419 0.004050101 0.004477300 0.001745806 -0.004862182 0.007604604 0.000037850 -0.005806361 -0.007363781 0.001210725 0.002474609 -0.006405977 -0.000402829 -0.002010859 -0.000136109 0.000424176 0.000891482 0.000498894 -0.001889269 -0.001384897 -0.003480521 -0.000599957 0.001944852 -0.001606031 -0.000568663 -0.001917033 -0.000410175 0.001013386 0.002112453 0.000135713 -0.001218610 0.001988937 -0.000446870 -0.001608516 -0.002310698 0.001020116 -0.002066255 -0.001325190 -0.002336247 0.001545154 0.001106794 -0.001762597 0.000656628 -0.001373888 -0.001369312 -0.003927889 -0.009265115 -0.003535740 -0.001325777 0.000036636 -0.000374533 0.001456188 0.000866090 0.001525909 0.001008931 -0.000376061 -0.000238157 -0.001626647 -0.000446062 0.001815031 -0.000532522 -0.000176170 0.001929828 0.000811349 -0.000966337 -0.001786472 0.000328511 -0.000079100 0.002008002 -0.001891912 -0.000107321 -0.000373125 0.065234524 0.008112874 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -769.703940213724 -769.704319690147 -0.000379476422 -769.704284940277 0.000034749870 -769.704323954425 -0.000039014149 -769.704458282449 -0.000134328024 -769.704459064423 -0.000000781974 -769.704459200865 -0.000000136442 -769.704459370638 -0.000000169773 -769.704459412282 -0.000000041644 -769.704459414690 -0.000000002408 -769.704459414788 -0.000000000098 -769.704459414788 0.000000000000 -769.704459415 12 7.657158323048e+02 -4.734095623081e+03 1.726821102194e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 939524096 MDV= 598572104 LenX= 598572104 LenY= 598519679 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= 26106 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.707411 -14.013498 -13.981556 -9.974715 -9.937047 -9.922121 -9.918990 -9.914628 -9.913901 -9.908622 -9.900954 -9.897041 -9.896641 -9.895435 -9.892130 -9.891311 -9.889204 -9.888037 -0.922153 -0.848637 -0.837294 -0.743767 -0.725960 -0.714179 -0.696548 -0.666424 -0.656043 -0.611068 -0.579583 -0.569536 -0.555664 -0.548495 -0.535744 -0.511958 -0.483219 -0.448621 -0.444090 -0.433920 -0.425273 -0.412942 -0.403235 -0.398259 -0.390763 -0.384199 -0.376190 -0.373654 -0.370024 -0.357201 -0.351190 -0.345864 -0.341026 -0.333949 -0.325836 -0.315732 -0.307320 -0.304870 -0.301794 -0.291095 -0.288335 -0.283119 -0.281063 -0.276963 -0.268749 -0.265149 -0.258664 -0.187586 -0.177777 -0.154609 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1.062032 1.067685 1.091456 1.096302 1.108793 1.109848 1.115572 1.124196 1.131837 1.137573 1.158686 1.163528 1.182505 1.192422 1.197680 1.206640 1.221979 1.240525 1.254894 1.273548 1.322490 1.361699 1.402069 1.410021 1.435650 1.462790 1.502289 1.540251 1.572594 1.603098 1.774573 22.432723 22.494281 22.536734 22.555496 22.592277 22.611665 22.614515 22.644836 22.660129 22.672925 22.674885 22.682047 22.701147 22.705073 22.712240 31.545798 31.568554 41.606187 29.117618 22.045778 22.048518 15.956439 15.959205 15.958657 15.957616 15.957635 15.958309 15.956981 15.955476 15.956482 15.957019 15.958115 15.957790 15.958444 15.958078 15.957198 2.363315 1.824718 1.835071 1.400617 1.513598 1.452372 1.452255 1.482110 1.475891 1.594891 1.419506 1.465895 1.448606 1.422712 1.438112 1.277758 1.250911 1.199544 1.098353 1.217002 1.069756 1.060482 1.147658 1.132564 1.107210 1.176958 1.114650 1.330732 1.266335 1.252960 1.292583 1.323401 1.423547 1.357312 1.338531 1.504505 1.255505 1.358023 1.209877 1.294379 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2.836849 2.837183 2.836856 2.917282 3.018866 2.916843 3.030467 2.963242 2.943235 2.985151 2.956402 2.835432 2.942200 2.848727 2.967387 2.657253 2.710840 2.784743 2.689489 2.743281 2.757427 2.711402 2.781347 2.735726 2.687991 2.835269 2.809092 2.823112 2.788515 2.845506 2.871294 2.971443 2.813329 2.778084 2.944684 3.025606 3.148663 3.518178 3.899632 3.960043 5.162894 57.412692 57.416843 57.412258 57.413868 57.409083 57.400716 57.411129 57.401449 57.407177 57.376241 57.372733 57.383829 57.387444 57.377990 57.394363 80.073046 80.071898 105.842003 7.657158323048D+02 PT2783.500S Fri Nov 3 11:12:12 2017 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 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.256104 -0.067138 -0.157000 -0.062829 -0.218859 -0.102584 -0.012150 -0.564419 -0.487034 0.141792 -0.437967 -0.448324 -0.430829 -0.403335 -0.423887 -0.431080 -0.403834 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13250 0.85921 0.96910 0.86143 1.21760 1.04213 1.12182 0.43855 0.25427 0.39580 1.15936 0.83090 0.82590 0.75558 1.09447 0.90933 1.01844 0.29548 0.02800 0.15223 1.15922 0.83102 0.82051 0.71294 1.02084 0.95331 1.09755 0.19720 0.04626 0.30957 1.17430 0.81401 0.71934 0.61475 0.85953 0.89670 0.86982 -0.01389 0.11048 0.03105 1.17427 0.81396 0.72041 0.64058 0.86344 0.90849 0.87321 0.03241 0.12925 0.06679 1.17438 0.81402 0.72789 0.59871 0.86631 0.83595 0.87811 0.03505 0.04982 0.11016 1.17438 0.81407 0.73127 0.58508 0.89725 0.76346 0.92011 0.00502 0.01893 0.10119 1.17425 0.81415 0.71865 0.65993 0.92120 0.86377 0.88581 0.29918 0.06755 0.15123 1.17433 0.81412 0.72774 0.66331 0.88848 0.84666 0.89384 0.14620 0.13434 0.19161 1.17454 0.81394 0.78724 0.27247 0.84063 0.84226 0.79570 0.14870 0.05104 0.12702 1.17428 0.81420 0.72131 0.62193 0.86032 0.91815 0.88217 0.07686 0.22193 0.15014 1.17430 0.81416 0.72364 0.62768 0.85797 0.91005 0.89039 0.06873 0.20951 0.17502 1.17434 0.81419 0.73269 0.63318 0.82166 0.94177 0.86343 0.09335 0.22847 0.12897 1.17429 0.81421 0.73104 0.64063 0.80826 0.97448 0.86045 0.04966 0.20807 0.13879 1.17431 0.81424 0.72220 0.63411 0.88619 0.87865 0.88549 0.16297 0.11471 0.14488 1.17430 0.81424 0.72229 0.63109 0.88804 0.87020 0.89721 0.16785 0.09030 0.17046 1.17430 0.81428 0.72351 0.61291 0.87888 0.87928 0.89749 0.10941 0.15082 0.15406 1.17429 0.81425 0.72438 0.61726 0.87825 0.86782 0.91427 0.10278 0.08759 0.19535 0.51678 0.27805 0.51241 0.24303 0.51602 0.22816 0.51476 0.26836 0.51459 0.26673 0.51439 0.25243 0.51429 0.29828 0.51688 0.26772 0.51585 0.27863 0.51353 0.27898 0.51282 0.27493 0.51433 0.28606 0.51489 0.26807 0.51660 0.28000 0.51304 0.28045 0.50693 0.22665 0.51552 0.26829 0.51281 0.29071 0.51504 0.26511 0.51310 0.29433 0.51312 0.28685 0.51495 0.27750 0.51327 0.28586 0.51240 0.27652 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 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.292410 -0.069680 -0.148420 -0.076097 -0.222806 -0.090400 -0.010770 -0.555730 -0.480618 0.146471 -0.441298 -0.451435 -0.432046 -0.399870 -0.417742 -0.425973 -0.394926 -0.376235 0.205162 0.244561 0.255820 0.216881 0.218682 0.233180 0.187429 0.215402 0.205519 0.207490 0.212246 0.199611 0.217048 0.203403 0.206509 0.266423 0.216186 0.196475 0.219851 0.192576 0.200030 0.207556 0.200865 0.211081 0.00000 -1.68610757e-01 -1.74670840e+00 -4.03683837e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4286 -4.4397 -1.0261 4.5768 -99.4464 -119.7850 -106.9379 -3.9708 0.3655 -2.2726 9.2767 -11.0619 1.7852 -3.9708 0.3655 -2.2726 20.2701 -33.9409 1.7832 -8.4880 5.4656 9.3036 3.3646 4.2695 -5.1523 0.7112 -4409.2914 -1203.0596 -701.5060 24.5795 -11.9056 -20.9919 -26.3456 -16.8403 -8.9075 -931.8215 -840.6042 -290.3160 4.8802 -7.3842 9.9409 0 -769.7044594 5.989E-9 8.88E-5 6.8970115,-8.2242816,1.3272701,-2.9521563,0.2717768,-1.6896429 C01 [X(C15H24N2O1)] -0.1686108 -1.7467084 -0.4036838 @ 0.000015230 0.000240028 0.000137950 0.000213704 0.000015564 0.000185381 0.000182908 -0.000303810 -0.000035892 -0.000221400 -0.000008372 0.000038848 -0.000079816 -0.000235094 -0.000025379 -0.000097029 0.000284296 -0.000122709 -0.000055367 0.000065350 0.000067662 0.000078510 -0.000001013 0.000019184 0.000073787 -0.000287802 -0.000233440 -0.000054640 0.000098788 -0.000144482 0.000050640 -0.000101058 0.000014176 0.000037641 -0.000022816 -0.000008634 -0.000252394 0.000035809 0.000154459 -0.000163153 0.000127254 0.000004684 -0.000100159 0.000055052 -0.000059125 0.000137297 -0.000051125 -0.000025827 0.000108191 -0.000060690 -0.000001548 0.000075556 0.000075136 0.000025983 0.000055712 -0.000004584 0.000034905 -0.000006427 0.000011477 0.000020994 -0.000017114 -0.000059132 -0.000026849 0.000011659 -0.000002587 -0.000056059 -0.000023495 0.000022049 0.000007973 0.000016699 -0.000014477 0.000019515 0.000034474 0.000095544 0.000025609 -0.000006021 0.000083368 0.000012827 -0.000021341 -0.000017066 -0.000024388 0.000051472 0.000059290 -0.000002979 0.000003787 0.000030352 0.000002976 -0.000014941 -0.000041993 0.000035492 -0.000019482 0.000024443 -0.000057670 0.000041797 0.000029438 -0.000062709 0.000029058 -0.000037564 0.000019782 0.000021984 -0.000071477 -0.000014920 0.000028307 -0.000013490 -0.000012492 0.000037211 0.000008742 0.000008743 -0.000055350 0.000007119 0.000011896 -0.000051552 -0.000014754 0.000053943 -0.000021575 0.000009386 0.000043253 -0.000024881 0.000026348 -0.000037440 -0.000005651 -0.000020253 0.000024939 -0.000013836 -0.000035674 -0.000018634 224.17329999999987 AuxInfo=1/0/N:15,16,17,18,12,11,13,14,8,9,4,5,7,6,10,2,3,1/CRV:15.3,18.1/rA:42O1NNCCCCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s4;s4s5;s2s4;s1s3s5;s6;s7;s2;s3;s11;s12;s13s15;s14s16;s4;s5;s6;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000198599 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H24N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:15,16,17,18,12,11,13,14,8,9,4,5,7,6,10,2,3,1/CRV:15.3,18.1/rA:42O1NNCCCCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s4;s4s5;s2s4;s1s3s5;s6;s7;s2;s3;s11;s12;s13s15;s14s16;s4;s5;s6;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23287.inp" -scrdir="/scratch/" chk=000198599-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 000198599 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000297 0.000095 0.029260 0.010331 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.440128e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1471.8542889902 228 528 228 68 68 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 42 42 42 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 0 224.17329999999987 AuxInfo=1/0/N:15,16,17,18,12,11,13,14,8,9,4,5,7,6,10,2,3,1/CRV:15.3,18.1/rA:42O1NNCCCCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s4;s4s5;s2s4;s1s3s5;s6;s7;s2;s3;s11;s12;s13s15;s14s16;s4;s5;s6;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.931430 0.000000 2.333183 3.271320 0.000000 4.218441 2.494875 2.550442 0.000000 2.442818 2.498287 2.491729 2.478881 0.000000 3.207883 1.493903 3.356772 2.958759 1.557564 0.000000 3.723012 3.062388 1.492345 1.555854 2.966863 3.614981 0.000000 3.676877 2.941388 2.786917 1.543790 1.541500 2.569579 2.548162 0.000000 4.728687 1.478436 3.421485 1.547590 2.907552 2.499823 2.586719 2.512729 0.000000 1.274745 3.033027 1.387458 2.945832 1.533403 2.518359 2.563477 2.529578 3.573862 0.000000 4.505841 2.539734 4.808028 3.860103 2.603470 1.556934 4.893685 3.237217 3.205399 3.910930 0.000000 4.726447 4.577844 2.480458 2.569177 4.165099 5.064580 1.553683 3.409490 3.854962 3.684127 6.247849 0.000000 5.033343 1.484334 4.611704 3.848868 3.830681 2.459449 4.391190 4.349674 2.491929 4.343133 2.946655 5.888487 0.000000 2.795058 4.453450 1.481414 3.892632 3.864113 4.633719 2.503448 4.242341 4.695463 2.471290 6.148196 2.939272 5.617656 0.000000 5.538764 2.973455 5.851414 4.896403 3.957092 2.546551 5.864771 4.614288 3.818623 5.045800 1.549980 7.312677 2.544135 7.080366 0.000000 5.007036 5.551981 2.919089 3.952231 5.159054 6.053132 2.573668 4.721049 5.081169 4.255516 7.398373 1.545881 6.776679 2.536163 8.403443 0.000000 5.992615 2.540935 5.791787 4.614431 4.420333 2.954288 5.521145 4.833334 3.211826 5.321565 2.555504 6.965812 1.554520 6.949760 1.548987 8.029541 0.000000 4.019579 5.622834 2.487438 4.428315 4.851403 5.843852 2.982546 4.827942 5.526040 3.619172 7.281474 2.545424 6.869354 1.541747 8.329342 1.545708 8.161852 0.000000 5.230646 3.426472 3.410260 1.107922 3.455936 3.962161 2.162573 2.184391 2.154770 3.958000 4.639815 2.542535 4.637238 4.620108 5.642637 4.058890 5.262247 4.847779 0.000000 2.549736 3.434309 3.309207 3.465796 1.104797 2.164519 3.967222 2.200620 3.913271 2.118980 2.739715 5.013213 4.615695 4.546103 4.183339 5.953297 4.979720 5.481259 4.338305 0.000000 2.855797 2.098761 3.605074 3.866919 2.158911 1.110533 4.194309 3.491924 3.405572 2.601982 2.161879 5.674039 2.673670 4.639248 2.757500 6.446199 3.286889 6.011192 4.929596 2.509016 0.000000 4.223417 2.965202 2.099816 2.175584 3.655886 3.898847 1.113781 3.426656 2.583788 3.180179 5.216797 2.174604 4.033314 2.719201 5.927170 2.814610 5.328557 3.336892 2.710788 4.723303 4.366487 0.000000 4.558199 3.300564 3.877599 2.187081 2.198647 2.838442 3.511182 1.106426 2.747404 3.499564 2.935136 4.301146 4.516102 5.342493 4.315943 5.707273 4.640493 5.911160 2.509789 2.562987 3.869265 4.290560 0.000000 3.804669 3.964441 2.894031 2.200828 2.186384 3.528505 2.787563 1.106076 3.491827 2.771036 4.204630 3.178159 5.409259 4.188756 5.648961 4.419802 5.936264 4.474954 2.547732 2.538060 4.322907 3.843872 1.780093 0.000000 5.508559 2.186140 4.379757 2.168557 3.370056 2.876046 3.527057 2.765198 1.121044 4.369470 3.008209 4.622640 2.855915 5.728363 3.561325 5.978224 3.005039 6.490010 2.415177 4.200585 3.894482 3.638796 2.532454 3.763975 0.000000 5.423018 2.100069 3.855014 2.188717 3.897116 3.428433 2.805288 3.482784 1.108197 4.292903 4.171118 3.928901 2.676415 4.905015 4.515406 5.021005 3.566313 5.658146 2.501784 4.948043 4.181803 2.390515 3.770351 4.352433 1.788133 0.000000 5.118312 2.858749 5.042052 3.558733 2.865201 2.205752 4.853413 2.935034 2.981655 4.323258 1.108164 6.060551 3.390721 6.476210 2.186311 7.364023 2.860177 7.438600 4.115598 3.064957 3.093454 5.255032 2.304161 3.893240 2.451921 3.974817 0.000000 4.486944 3.481271 5.231680 4.584271 2.830621 2.189685 5.540791 3.639250 4.183717 4.124668 1.107558 6.826782 3.936757 6.529263 2.194103 7.932104 3.515740 7.653930 5.371968 2.513046 2.483615 5.991080 3.310816 4.423179 4.004088 5.198498 1.781103 0.000000 4.730122 5.008228 2.783778 2.779284 4.058678 5.211128 2.180390 3.144934 4.272486 3.724184 6.268906 1.108932 6.417936 3.381124 7.498635 2.186193 7.348523 2.851312 2.664885 4.723898 5.873169 3.087786 3.978318 2.578717 4.881360 4.573282 6.005617 6.710181 0.000000 5.712807 4.895807 3.430388 2.781483 4.852918 5.582131 2.175624 3.879959 3.900533 4.594387 6.634614 1.107630 6.089542 3.928873 7.605237 2.189229 7.093013 3.506087 2.352160 5.753460 6.299534 2.485097 4.583498 3.755179 4.537009 3.764532 6.310155 7.318701 1.784845 0.000000 4.809572 2.106489 4.776894 4.577050 4.117664 2.721762 4.860130 4.951950 3.402744 4.384116 3.345725 6.397127 1.109295 5.596156 2.815347 7.100568 2.181584 6.983525 5.478829 4.797307 2.458849 4.463805 5.234945 5.954281 3.892299 3.586683 4.057553 4.144641 6.946603 6.730553 0.000000 5.741202 2.114794 4.951379 4.071822 4.611045 3.408919 4.490755 4.905787 2.644458 4.972399 3.953641 5.886200 1.106860 5.830607 3.513234 6.711176 2.205108 6.985368 4.703282 5.507456 3.674489 3.899908 5.112112 5.932886 3.059564 2.351041 4.222400 4.989172 6.559769 5.930596 1.785025 0.000000 3.435476 4.399987 2.120498 4.202241 4.424638 4.865271 2.773405 4.837166 4.712924 3.117467 6.413096 3.344901 5.351568 1.111544 7.135177 2.820500 6.804434 2.184715 4.925564 5.223731 4.797540 2.518550 5.897824 4.971137 5.814586 4.702402 6.790178 6.917222 4.055057 4.142455 5.260405 5.400946 0.000000 2.267541 4.890257 2.089382 4.639301 4.012383 4.799388 3.420222 4.694679 5.375733 2.484892 6.294617 3.932385 5.997425 1.102124 7.230820 3.510877 7.283599 2.208594 5.463634 4.476524 4.590524 3.692334 5.774388 4.607241 6.375897 5.705178 6.758933 6.516562 4.193624 4.968887 5.808174 6.349466 1.791592 0.000000 6.490279 3.981111 6.837366 5.678579 4.786893 3.514226 6.786855 5.298625 4.617599 6.002003 2.196540 8.176298 3.512240 8.115252 1.106844 9.347271 2.197182 9.319025 6.307561 4.874742 3.779259 6.895994 4.798653 6.298721 4.132614 5.309546 2.500710 2.554716 8.292475 8.409757 3.833869 4.368566 8.209272 8.265124 0.000000 5.375550 3.380603 6.041813 5.533992 4.259983 2.824199 6.285700 5.211857 4.514432 5.125740 2.180281 7.790087 2.828181 7.130893 1.110333 8.736909 2.179811 8.491278 6.396661 4.386849 2.575395 6.299730 5.072053 6.198669 4.465130 5.166603 3.093731 2.485632 8.008335 8.190163 2.645638 3.842734 7.142937 7.136827 1.778840 0.000000 5.912204 6.569239 3.918618 4.754111 6.040326 7.034326 3.530297 5.452341 5.977568 5.194963 8.320509 2.190445 7.814807 3.502943 9.384116 1.106616 9.021541 2.195869 4.664938 6.764791 7.473467 3.831664 6.377290 4.990719 6.790778 5.903601 8.205570 8.823253 2.498579 2.548575 8.182238 7.725767 3.840393 4.368510 10.292953 9.761166 0.000000 5.470794 5.579908 3.347470 4.287482 5.657756 6.309472 2.864999 5.303122 5.143456 4.732179 7.694265 2.178918 6.633077 2.822888 8.529633 1.110228 7.977503 2.177603 4.406890 6.553776 6.649090 2.653957 6.269061 5.194764 6.101850 4.859495 7.703935 8.331777 3.095160 2.481885 6.924707 6.407679 2.652971 3.848000 9.506560 8.835429 1.779608 0.000000 6.838004 3.481380 6.718149 5.647239 5.456872 3.943450 6.466225 5.933099 4.189443 6.262563 3.518499 7.920731 2.192059 7.778794 2.197289 8.914709 1.107495 9.040475 6.271645 5.984801 4.078619 6.153400 5.743468 7.035553 3.997605 4.360095 3.877989 4.360597 8.370068 8.014939 2.490954 2.551201 7.525779 8.083990 2.560733 2.490367 9.925800 8.770919 0.000000 6.540681 2.856060 6.039517 4.408281 4.666036 3.400331 5.519296 4.722252 2.984361 5.702656 2.860247 6.838643 2.193650 7.284132 2.187601 8.032410 1.108576 8.350709 4.843411 5.271217 4.010347 5.368218 4.363844 5.815268 2.443740 3.283802 2.720537 3.877024 7.187359 6.815586 3.098513 2.518784 7.179920 7.740969 2.505125 3.095163 8.954851 7.999826 1.780862 0.000000 4.693816 6.495086 3.437961 5.474529 5.838857 6.757404 3.977393 5.915874 6.481845 4.502316 8.238948 3.509221 7.647052 2.175811 9.218985 2.194241 9.012811 1.106925 5.886945 6.437710 6.810840 4.141060 7.005491 5.570508 7.486879 6.521658 8.460248 8.601036 3.870118 4.351964 7.662561 7.705742 2.492383 2.566273 10.239910 9.303572 2.561570 2.487843 9.833716 9.257815 0.000000 3.959769 6.023695 2.777551 4.635291 4.788779 6.003727 3.404836 4.714375 5.901027 3.641542 7.348016 2.847373 7.371315 2.172082 8.540173 2.187660 8.547151 1.107445 5.016700 5.234844 6.206087 4.036116 5.762755 4.139269 6.766359 6.201147 7.462480 7.587703 2.707118 3.867074 7.511465 7.611135 3.092522 2.501787 9.476364 8.720625 2.510833 3.095346 9.489248 8.712608 1.784402 0.000000 C15H24N2O 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 0 224.17329999999987 AuxInfo=1/0/N:15,16,17,18,12,11,13,14,8,9,4,5,7,6,10,2,3,1/CRV:15.3,18.1/rA:42O1NNCCCCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s4;s4s5;s2s4;s1s3s5;s6;s7;s2;s3;s11;s12;s13s15;s14s16;s4;s5;s6;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8954307 0.2842411 0.2599928 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= 12246 NPrTT= 61176 LenC2= 11391 LenP2D= 37510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.49D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 223 223 223 223 223 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -769.331288970550 -769.452367908546 -0.121078937997 -769.534985985797 -0.082618077251 -768.849409687035 0.685576298762 -769.639970909261 -0.790561222226 -769.689166614423 -0.049195705163 -769.703990767323 -0.014824152900 -769.704232508045 -0.000241740723 -769.704279721114 -0.000047213068 -769.704482222461 -0.000202501347 -769.704481504034 0.000000718427 -769.704482859034 -0.000001355001 -769.704483324193 -0.000000465158 -769.704483426928 -0.000000102735 -769.704483429237 -0.000000002309 -769.704483429391 -0.000000000155 -769.704483429434 -0.000000000043 -769.704483429465 -0.000000000031 -769.704483429 18 7.657157252655e+02 -4.734095632832e+03 1.726821135147e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956757. IVT= 177706 IEndB= 177706 NGot= 939524096 MDV= 598571720 LenX= 598571720 LenY= 598519295 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= 26106 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346791248. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 1.93D+02 6.48D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 4.56D+01 1.38D+00. 126 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 1.02D-01 2.26D-02. 126 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 4.38D-05 4.23D-04. 62 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 1.94D-09 2.58D-06. 3 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 1.26D-13 2.69D-08. 1 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 2.11D-16 1.21D-09. InvSVY: IOpt=1 It= 1 EMax= 3.73D-14 Solved reduced A of dimension 570 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.387 6.623 158.771 2.913 -0.043 141.489 268.610 16.845 301.373 6.626 -3.095 248.495 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4033.100S Fri Nov 3 11:29:07 2017 -18.70742 -14.01350 -13.98156 -9.97472 -9.93704 -9.92213 -9.91899 -9.91463 -9.91390 -9.90862 -9.90096 -9.89704 -9.89664 -9.89543 -9.89213 -9.89131 -9.88921 -9.88804 -0.92216 -0.84864 -0.83729 -0.74377 -0.72596 -0.71418 -0.69655 -0.66642 -0.65604 -0.61107 -0.57958 -0.56953 -0.55566 -0.54850 -0.53574 -0.51196 -0.48322 -0.44862 -0.44409 -0.43392 -0.42527 -0.41294 -0.40324 -0.39826 -0.39076 -0.38420 -0.37619 -0.37365 -0.37002 -0.35720 -0.35119 -0.34586 -0.34103 -0.33395 -0.32584 -0.31573 -0.30732 -0.30487 -0.30179 -0.29109 -0.28834 -0.28312 -0.28106 -0.27696 -0.26875 -0.26515 -0.25867 -0.18759 -0.17778 -0.15461 -0.00354 0.06900 0.08038 0.08919 0.08994 0.09788 0.10190 0.10373 0.10439 0.10860 0.11330 0.12002 0.12418 0.12718 0.13716 0.13885 0.14136 0.14537 0.14938 0.15611 0.16083 0.16495 0.17102 0.17913 0.18068 0.18696 0.19046 0.19482 0.19796 0.20039 0.20513 0.20800 0.21188 0.21752 0.21859 0.21965 0.23150 0.23537 0.23692 0.24677 0.25113 0.25638 0.26195 0.26712 0.27375 0.27759 0.28717 0.29449 0.30518 0.30902 0.31000 0.33386 0.33632 0.34369 0.34676 0.35569 0.35974 0.36725 0.37987 0.38980 0.39662 0.40255 0.40784 0.42206 0.43005 0.43176 0.43643 0.44927 0.45562 0.46221 0.46858 0.47504 0.48561 0.48832 0.50190 0.50728 0.50943 0.52345 0.52827 0.53170 0.54305 0.56394 0.57715 0.59139 0.59976 0.62925 0.63670 0.66159 0.71975 0.72852 0.75091 0.78478 0.78766 0.80806 0.84255 0.85528 0.86967 0.87876 0.89631 0.90105 0.92603 0.93001 0.93831 0.94582 0.95782 0.96396 0.99236 1.00140 1.01323 1.03386 1.04281 1.06204 1.06768 1.09146 1.09631 1.10880 1.10985 1.11558 1.12420 1.13184 1.13757 1.15869 1.16353 1.18250 1.19242 1.19768 1.20664 1.22197 1.24052 1.25490 1.27354 1.32248 1.36169 1.40207 1.41002 1.43565 1.46279 1.50229 1.54024 1.57259 1.60309 1.77457 22.43272 22.49428 22.53673 22.55550 22.59228 22.61167 22.61451 22.64483 22.66013 22.67292 22.67489 22.68205 22.70114 22.70508 22.71224 31.54580 31.56855 41.60618 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 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.292402 -0.069678 -0.148400 -0.076102 -0.222782 -0.090585 -0.010662 -0.555723 -0.480632 0.146468 -0.441270 -0.451502 -0.432063 -0.399856 -0.417694 -0.425960 -0.394947 -0.376239 0.205146 0.244561 0.255846 0.216866 0.218694 0.233183 0.187444 0.215413 0.205522 0.207499 0.212246 0.199614 0.217039 0.203421 0.206506 0.266427 0.216184 0.196469 0.219843 0.192571 0.200035 0.207568 0.200861 0.211073 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 O N N C C C C C C C C C C C C C C C -0.292402 -0.069678 -0.148400 0.129044 0.021779 0.165261 0.206204 -0.103846 -0.077775 0.146468 -0.028248 -0.039642 -0.011603 0.073077 -0.005041 -0.013546 0.012655 0.035695 0.00000 1.60067195e-01 -1.76145484e+00 3.37224352e-01 1.96387158e+02 6.62345058e+00 1.58771153e+02 2.91343791e+00 -4.30972871e-02 1.41488960e+02 -19.2218 -4.1863 -0.0008 -0.0005 0.0000 4.4402 56.7344 66.7338 87.2800 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 56.3904 66.5521 87.2706 108.0952 142.1489 177.1803 239.3628 254.1365 260.7226 269.7485 306.3650 337.9582 355.3573 367.3028 374.0318 408.2548 435.5929 442.2903 460.3197 496.3439 496.7507 542.2572 563.2655 607.7203 633.3997 679.0829 721.6216 730.9801 786.7087 813.7005 824.1104 835.6780 842.1383 849.9371 873.0348 892.1976 906.7662 916.3039 922.5781 949.5779 966.2469 979.8230 988.9062 1005.9967 1018.3452 1042.9734 1060.1219 1065.2152 1081.6490 1084.6987 1093.9128 1101.1157 1115.4627 1128.5435 1131.7132 1149.3606 1154.8324 1161.0164 1171.1933 1181.3755 1218.0624 1221.5210 1245.9667 1250.8454 1254.0758 1262.8979 1274.2904 1281.4923 1294.9675 1307.8018 1310.3214 1326.4743 1328.6581 1330.7481 1333.3802 1336.8926 1340.2355 1343.1264 1345.6710 1347.8804 1349.1633 1357.9867 1364.9780 1380.5964 1422.3273 1452.7567 1453.6563 1456.4947 1460.6013 1464.6923 1468.9558 1470.9646 1474.8746 1479.7085 1487.0401 1581.1295 2832.6413 2922.7994 2950.1403 2962.3228 2963.6229 2965.1523 2965.9563 2971.5779 2975.2531 2977.2196 2985.7305 2987.1365 2996.0376 3004.0623 3025.7731 3029.7734 3030.3824 3034.8097 3037.4651 3041.2627 3044.3103 3047.1216 3051.0667 3081.0598 3.7839 3.3001 4.4140 3.8563 2.8722 2.6463 4.4061 2.6921 2.1887 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