Gaussian 09 GINC-KIMIK2029 CBGUSER 000278331 EM64L-G09RevD.01 25-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 243.17170319999985 0 1 AuxInfo=1/0/N:16,14,15,12,13,10,11,8,9,6,7,19,18,5,17,1,4,3,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:15.3,19.1/rA:48FO1NNCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;s2s3s4;s4;s1s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s3;s4;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10374.inp" -scrdir="/scratch/" chk=000278331.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 000278331 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 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 18 18 18 19 19 19 17 5 17 43 17 18 44 6 7 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 14 33 34 15 35 36 16 37 38 16 39 40 41 42 19 45 46 47 48 1.3741 1.2247 1.4972 1.4098 1.0176 1.4272 1.4833 1.0208 1.5421 1.5412 1.1364 1.5352 1.1097 1.1061 1.5362 1.1125 1.1034 1.5371 1.1083 1.1105 1.5357 1.1059 1.1148 1.5352 1.1077 1.1078 1.5357 1.107 1.1079 1.5335 1.1177 1.1061 1.5344 1.1117 1.106 1.5361 1.1063 1.111 1.5357 1.106 1.1115 1.1072 1.1075 1.534 1.1144 1.1202 1.1082 1.1066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 17 17 17 18 3 3 3 6 6 7 5 5 5 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 10 10 10 14 14 33 11 11 11 15 15 35 12 12 12 16 16 37 13 13 13 16 16 39 14 14 14 15 15 41 2 2 3 4 4 4 19 19 45 1 1 1 18 18 47 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 17 43 43 18 44 44 6 7 20 7 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 16 39 40 39 40 40 15 41 42 41 42 42 3 4 4 19 45 46 45 46 46 18 47 48 47 48 48 118.1335 115.1834 119.2208 116.3634 118.1481 113.7445 107.6434 111.3138 107.6907 112.4484 108.6411 108.9597 112.5419 109.2278 110.3067 109.5074 109.4117 105.6083 111.9742 108.045 111.2165 109.728 110.4161 105.2045 114.3864 108.3636 109.8434 108.7506 109.5331 105.5802 113.5498 109.8211 109.9715 109.3519 108.7494 105.0435 113.9686 109.7184 108.964 109.0147 109.3002 105.5334 113.6927 109.7064 108.745 109.0313 109.5428 105.8249 112.7259 109.2866 109.5963 109.7568 109.8483 105.3625 113.0973 109.0561 109.5077 109.3061 109.7924 105.8198 112.9199 109.7217 109.4917 109.4519 109.1557 105.8539 112.6818 109.8391 109.7112 109.6117 109.2695 105.4734 113.5 109.05 109.6339 109.5986 109.008 105.7613 122.9392 121.7981 115.2617 113.7805 107.4239 108.4772 111.327 108.7353 106.8374 109.6829 106.9972 106.7559 112.2739 111.5972 109.2823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 43 43 43 5 5 43 43 18 18 44 44 17 17 17 44 44 44 3 3 3 7 7 7 20 20 20 3 3 3 6 6 6 20 20 20 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 13 13 13 39 39 39 40 40 40 4 4 4 45 45 45 46 46 46 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 18 18 18 18 18 18 18 18 18 5 5 5 5 5 5 17 17 17 17 17 17 17 17 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 6 7 20 6 7 20 2 4 2 4 2 3 2 3 19 45 46 19 45 46 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 16 39 40 16 39 40 16 39 40 15 41 42 15 41 42 15 41 42 14 41 42 14 41 42 14 41 42 1 47 48 1 47 48 1 47 48 -143.4294 92.9143 -26.4601 66.8987 -56.7576 -176.132 12.7767 -166.8693 161.2037 -18.4423 13.5225 -166.827 154.3133 -26.0363 79.003 -157.2974 -42.1495 -63.4843 60.2153 175.3632 165.3564 43.5076 -72.1444 -71.6807 166.4705 50.8185 49.0083 -72.8405 171.5075 -73.2392 165.8111 50.8273 165.8824 44.9327 -70.051 45.3768 -75.5729 169.4434 -74.402 164.1073 49.2312 47.2881 -74.2025 170.9214 162.5962 41.1056 -73.7705 -135.1297 102.0957 -13.0256 -15.1591 -137.9337 106.945 100.3575 -22.4171 -137.5385 84.4626 -38.0924 -153.1777 -154.2597 83.1854 -31.9 -39.3371 -161.892 83.0226 58.689 -63.6839 -178.989 -178.2784 59.3488 -55.9563 -64.0907 173.5364 58.2314 68.125 -54.2079 -169.2013 -168.9355 68.7316 -46.2618 -54.05 -176.3829 68.6237 60.514 -61.3282 -176.6914 -176.7414 61.4164 -53.9468 -61.3666 176.7913 61.428 -168.1437 69.4673 -46.3013 -46.0755 -168.4645 75.7669 69.3239 -53.0651 -168.8337 -164.4614 73.0237 -42.4781 -42.7597 -165.2746 79.2236 72.9022 -49.6127 -165.1145 67.4988 -170.0147 -54.6554 -169.9612 -47.4748 67.8846 -54.5326 67.9539 -176.6868 63.359 -58.8235 -174.14 -173.9985 63.819 -51.4976 -58.8734 178.9441 63.6276 72.572 -46.2453 -169.3344 -48.9828 -167.8002 69.1107 -166.4196 74.763 -48.3261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 14878 NPrTT= 73639 LenC2= 13290 LenP2D= 41978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.67D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00161 0.00235 0.00314 0.00333 0.00381 0.00417 0.00430 0.00454 0.00775 0.00827 0.00844 0.00883 0.01062 0.01313 0.01551 0.01653 0.02076 0.03105 0.03189 0.03281 0.03286 0.03520 0.03538 0.03677 0.03866 0.04054 0.04156 0.04253 0.04540 0.04621 0.04657 0.04718 0.04727 0.04736 0.04785 0.04826 0.04932 0.05186 0.05324 0.05446 0.05461 0.05641 0.05805 0.05912 0.06174 0.07634 0.08217 0.08551 0.08578 0.08627 0.08683 0.08709 0.08749 0.08782 0.08917 0.09011 0.09088 0.09130 0.09249 0.10453 0.12297 0.12447 0.12481 0.12557 0.12706 0.12715 0.12766 0.12879 0.12942 0.14685 0.15078 0.15860 0.15900 0.16029 0.16115 0.17275 0.19194 0.20564 0.21003 0.21860 0.22022 0.22056 0.22257 0.22469 0.22511 0.23066 0.24962 0.25097 0.25829 0.27598 0.28047 0.28299 0.28643 0.28819 0.28887 0.28954 0.29098 0.29197 0.29414 0.29848 0.30153 0.31096 0.31341 0.31748 0.31891 0.32135 0.32212 0.32475 0.32502 0.32571 0.32640 0.32675 0.32760 0.32793 0.32834 0.32842 0.32849 0.32883 0.32926 0.32951 0.32966 0.33002 0.33015 0.33030 0.33058 0.33090 0.33106 0.33335 0.33697 0.33787 0.35404 0.39035 0.42655 0.44294 0.44732 0.45627 0.88613 RFO step: Lambda=-8.46098830D-08. 1 2 0.00116990 0.00000072 0.00000110 0.00000103 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 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 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2.00799 1.90800 1.88991 1.89214 1.90525 1.85457 1.99993 1.91424 1.88992 1.91555 1.89165 1.84593 2.00602 1.89930 1.89487 1.91136 1.90698 1.83778 1.99407 1.89904 1.91789 1.89677 1.90668 1.84321 1.99601 1.90600 1.91878 1.89812 1.89686 1.84165 2.00899 1.89734 1.89587 1.90308 1.89627 1.85633 2.15188 2.12857 2.00273 1.95991 1.93161 1.86128 1.90400 1.91572 1.88980 1.88631 1.85836 1.85878 1.95574 1.95504 1.94331 -2.10226 1.97409 -0.06872 1.08448 -1.12236 3.11802 0.00772 -3.13272 3.10307 -0.03736 0.01566 -3.12707 3.05155 -0.09118 2.03076 -2.12003 -0.06825 -1.00907 1.12332 -3.10808 3.09489 0.95131 -1.05012 -1.00464 3.13496 1.13354 1.11334 -1.03024 -3.03167 -1.24133 2.93214 0.92538 2.87082 0.76111 -1.24566 0.75198 -1.35773 2.91869 -1.05683 3.12520 1.14367 1.07248 -1.02868 -3.01020 3.08136 0.98021 -1.00132 -2.81367 1.32409 -0.67594 -0.71626 -2.86169 1.42147 1.30991 -0.83552 -2.83554 1.46194 -0.69576 -2.69603 -2.73448 1.39101 -0.60926 -0.74077 -2.89846 1.38445 0.98838 -1.14490 3.12488 -3.14119 1.00871 -1.00469 -1.14040 3.00950 0.99610 1.13603 -1.02716 -3.03364 -2.99214 1.12785 -0.87863 -0.99298 3.12701 1.12053 1.03797 -1.11238 -3.10403 -3.10342 1.02942 -0.96223 -1.09027 3.04257 1.05092 -3.08683 1.07347 -0.93678 -0.92433 -3.04722 1.22571 1.08380 -1.03909 -3.04934 -2.60331 1.54872 -0.46408 -0.45941 -2.59057 1.67982 1.54520 -0.58596 -2.59876 1.07862 -3.06448 -1.05145 -3.08043 -0.94034 1.07269 -1.07748 1.06261 3.07564 1.15104 -0.98597 -3.00230 -2.99669 1.14949 -0.86684 -1.00006 -3.13707 1.12979 1.08996 -0.95225 3.13229 -1.05803 -3.10024 0.98429 -3.12605 1.11492 -1.08373 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000011 0.005484 0.001170 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.891874e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 18 18 18 19 19 19 17 5 17 43 17 18 44 6 7 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 14 33 34 15 35 36 16 37 38 16 39 40 41 42 19 45 46 47 48 1.4777 1.2738 1.4791 1.3916 1.0221 1.4017 1.4618 1.0207 1.5543 1.5515 1.1046 1.5549 1.1085 1.1125 1.5481 1.1031 1.1111 1.5569 1.1088 1.1074 1.5535 1.1078 1.1077 1.5549 1.1097 1.11 1.555 1.1101 1.1094 1.5481 1.1038 1.1098 1.555 1.1071 1.1086 1.5544 1.1098 1.1085 1.5543 1.1083 1.1057 1.1098 1.1099 1.5251 1.1078 1.106 1.1037 1.1049 -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 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 5 5 17 17 17 18 3 3 3 6 6 7 5 5 5 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 10 10 10 14 14 33 11 11 11 15 15 35 12 12 12 16 16 37 13 13 13 16 16 39 14 14 14 15 15 41 2 2 3 4 4 4 19 19 45 1 1 1 18 18 47 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 17 43 43 18 44 44 6 7 20 7 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 16 39 40 39 40 40 15 41 42 41 42 42 3 4 4 19 45 46 45 46 46 18 47 48 47 48 48 122.5071 117.4697 119.9723 120.9794 121.3144 117.4363 109.8288 111.1571 104.2236 113.4852 108.8954 108.8106 117.19 107.3315 108.6382 108.901 107.8721 106.4149 113.5352 107.7812 109.707 109.0282 110.4783 105.9964 116.6915 106.3558 110.1047 107.8916 109.8546 105.247 114.3248 109.867 108.5304 109.0124 109.4685 105.2444 117.066 108.5398 108.1224 108.8345 107.698 106.042 115.0611 109.3258 108.2805 108.4091 109.1552 106.2533 114.5987 109.6856 108.2784 109.7427 108.3826 105.7616 114.9428 108.8263 108.5645 109.5107 109.2591 105.294 114.2439 108.8225 109.885 108.6781 109.238 105.6089 114.3596 109.2145 109.9339 108.7525 108.6867 105.5148 115.1085 108.7098 108.6277 109.0343 108.6519 106.3563 123.2946 121.9583 114.7471 112.2873 110.6687 106.6478 109.0863 109.7762 108.2762 108.0655 106.4748 106.5025 112.0506 112.0257 111.3486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 43 43 43 5 5 43 43 18 18 44 44 17 17 17 44 44 44 3 3 3 7 7 7 20 20 20 3 3 3 6 6 6 20 20 20 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 13 13 13 39 39 39 40 40 40 4 4 4 45 45 45 46 46 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 18 18 18 18 18 18 18 18 5 5 5 5 5 5 17 17 17 17 17 17 17 17 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 6 7 20 6 7 20 2 4 2 4 2 3 2 3 19 45 46 19 45 46 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 16 39 40 16 39 40 16 39 40 15 41 42 15 41 42 15 41 42 14 41 42 14 41 42 14 41 42 1 47 48 1 47 48 1 47 -120.5675 113.0052 -4.0456 62.0301 -64.3972 178.552 0.4752 -179.4672 177.8146 -2.1279 0.9327 -179.124 174.8118 -5.2449 116.3222 -121.5151 -3.9576 -57.7867 64.3759 -178.0665 177.3035 54.4964 -60.1912 -57.5965 179.5965 64.9089 63.7568 -59.0502 -173.7378 -71.1342 167.993 53.0145 164.4816 43.6088 -71.3697 43.0808 -77.792 167.2295 -60.5567 179.0514 65.5181 61.4412 -58.9507 -172.484 176.5443 56.1524 -57.3809 -161.1798 75.8996 -38.6814 -41.0108 -163.9314 81.4875 75.0908 -47.8298 -162.4109 83.8021 -39.8226 -154.4327 -156.6262 79.7492 -34.861 -42.3972 -166.0219 79.368 56.6743 -65.563 179.0828 -179.9433 57.8194 -57.5348 -65.3119 172.4508 57.0966 65.0791 -58.8635 -173.8244 -171.4466 64.6108 -50.35 -56.9067 179.1507 64.1899 59.4518 -63.7593 -177.8688 -177.8188 58.9701 -55.1394 -62.4856 174.3033 60.1938 -176.851 61.5093 -53.6784 -52.9387 -174.5785 70.2338 62.1098 -59.53 -174.7177 -149.1436 88.7484 -26.5742 -26.2985 -148.4064 96.2709 88.5506 -33.5573 -148.88 61.8077 -175.5788 -60.2434 -176.4731 -53.8596 61.4758 -61.7142 60.8993 176.2347 65.9334 -56.5062 -172.0286 -171.7066 65.8538 -49.6686 -57.3114 -179.7509 64.7267 62.4185 -54.5797 179.4364 -60.6384 -177.6367 56.3794 -179.1313 63.8704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 243.17170319999985 AuxInfo=1/0/N:16,14,15,12,13,10,11,8,9,6,7,19,18,5,17,1,4,3,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:15.3,19.1/rA:48FO1NNCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;s2s3s4;s4;s1s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s3;s4;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.419909 0.000000 4.854781 2.316202 0.000000 3.032800 2.319208 2.396193 0.000000 6.187981 2.808970 1.497190 3.762046 0.000000 6.837147 4.098180 2.453428 4.813907 1.542123 0.000000 7.246135 3.610735 2.508849 4.454960 1.541207 2.562923 0.000000 8.127417 5.008021 3.826231 6.156758 2.559325 1.535194 3.188049 0.000000 7.276202 3.292969 3.147313 4.375727 2.550870 3.913477 1.536165 4.442178 0.000000 8.133409 4.972623 4.424773 6.501513 3.246454 2.582255 4.125860 1.537081 5.050845 0.000000 8.735442 4.580965 4.632651 5.863442 3.782899 4.932460 2.569719 5.051529 1.535734 5.589242 0.000000 8.127815 4.425090 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2.640639 3.083766 5.646568 4.487489 1.760589 0.000000 8.444660 4.591652 4.450617 6.204840 3.349868 2.755758 4.308659 2.180356 5.176317 1.109684 6.161725 2.182474 5.824126 3.542499 5.258728 4.784129 4.925437 7.108274 7.666595 2.874357 2.592523 3.778084 3.998582 5.129472 2.624779 3.089301 5.922566 4.732789 0.000000 10.004689 6.160805 5.663599 7.687261 4.343157 3.528433 4.837391 2.175104 5.809455 1.110005 6.436735 2.167765 5.716164 2.812336 5.197430 4.280781 6.389523 8.711323 9.326284 4.103986 3.728988 4.306226 4.142385 5.557333 2.330177 2.642519 6.726576 5.532924 1.773212 0.000000 9.256405 5.955743 4.949268 6.511602 4.392754 5.458003 2.900147 5.736577 2.187978 6.234411 1.110145 5.449101 2.177369 5.054854 3.553381 4.740279 5.684358 7.582339 8.948769 4.748347 6.423116 5.547377 3.048929 2.864488 6.695592 5.087634 2.496449 3.098694 6.858046 7.044067 0.000000 9.332944 5.541394 5.273575 6.517188 4.741874 6.037868 3.538166 6.305101 2.173798 6.404019 1.109428 5.314468 2.186591 5.088750 2.889797 4.394567 5.623011 7.328010 8.785565 4.697089 6.853185 6.410175 3.746416 3.956017 7.373630 5.843062 2.478027 2.482173 6.882655 7.258649 1.775579 0.000000 8.656318 4.067635 4.053821 5.914909 2.745166 3.249545 2.886934 2.907924 3.161298 2.189145 3.873734 1.103787 3.493307 2.183888 2.808679 2.804086 4.517962 6.832482 7.840034 2.080113 3.741743 4.214137 2.514504 3.959683 3.944591 3.063811 4.103511 2.590590 2.543271 3.085862 4.746437 4.476116 0.000000 9.925270 5.314488 5.595250 7.341883 4.304591 4.379946 4.590716 3.571715 4.883027 2.175307 5.386984 1.109845 4.653299 2.170718 3.577072 2.855633 5.946558 8.132505 8.996159 3.572368 4.641866 5.393104 4.034842 5.617418 4.327492 3.846245 5.839055 4.227872 2.431937 2.505584 6.289005 5.899698 1.765115 0.000000 10.217522 6.258532 5.314527 7.374555 4.134833 4.702356 2.837557 4.296237 2.895018 4.529777 2.180606 3.648974 1.107129 2.788132 2.189468 2.651095 6.212865 8.523359 9.747310 4.313929 5.717776 5.008178 2.065547 3.263809 5.216785 3.479320 3.879853 3.338378 5.399563 5.089647 2.488041 3.092528 3.384751 4.513259 0.000000 11.174747 7.140501 6.514544 8.297766 5.507317 6.320728 4.143041 6.001594 3.553130 6.049568 2.178237 4.901568 1.108555 3.966810 2.187266 3.096421 7.210951 9.301771 10.655855 5.545065 7.295232 6.650554 3.650379 4.525004 6.953267 5.230306 4.351102 3.905434 6.851970 6.592279 2.459586 2.503963 4.537415 5.533132 1.761276 0.000000 11.470145 7.115059 6.664654 8.796912 5.190755 4.961712 4.913924 3.655650 5.447075 2.864484 5.426869 2.176444 4.202544 1.109808 3.555540 2.180082 7.425610 9.834366 10.759703 4.930120 5.585985 5.642853 3.927239 5.674029 4.207207 3.289751 6.539555 5.232338 3.812835 2.614696 6.058174 6.143950 3.090241 2.486150 3.673666 4.781690 0.000000 10.414638 6.297391 5.444460 7.679916 3.992869 3.943614 3.379527 2.909680 4.036420 2.820756 3.994585 2.189231 2.928770 1.108496 2.886609 2.186410 6.375900 8.839498 9.851536 4.014396 4.820145 4.452615 2.309697 4.016757 3.690929 2.181082 5.108858 4.110555 3.860857 3.093560 4.474440 4.882157 2.591176 3.091683 2.145657 3.638827 1.767050 0.000000 11.132060 6.534742 6.677803 8.234868 5.623609 6.536012 4.729002 6.151437 3.896497 5.623314 3.106825 4.136975 2.186495 3.551322 1.108297 2.179883 7.020023 8.991048 10.325848 5.192437 7.279242 7.209865 4.304993 5.539739 7.178043 5.708986 4.763268 3.546731 6.207691 6.161089 4.016103 2.991630 3.751373 4.314922 3.047416 2.363930 4.349594 3.905805 0.000000 9.547669 4.872786 5.069537 6.663005 4.002599 4.970541 3.395080 4.762777 2.715225 4.236411 2.672747 2.830889 2.193886 2.842776 1.105731 2.177131 5.381103 7.454103 8.718267 3.459043 5.622919 5.744601 3.112287 4.382770 5.840200 4.535977 3.664654 2.101108 4.679406 4.974619 3.741252 2.876563 2.148273 3.141992 2.775716 3.052450 3.856748 3.214901 1.762544 0.000000 12.166087 7.640271 7.296837 9.299158 5.932650 6.259830 5.097477 5.325017 5.021174 4.788381 4.345228 3.541022 2.829982 2.180514 2.184692 1.109831 7.978060 10.278876 11.452989 5.680602 7.072259 6.853998 4.195802 5.807464 6.119648 4.690956 6.092346 4.895177 5.672926 4.909543 4.968953 4.796006 3.834212 3.824803 2.770350 2.937929 2.457788 2.511734 2.542820 3.090486 0.000000 11.641457 6.865559 7.036860 8.826555 5.718318 6.132946 5.260261 5.282654 5.052983 4.310601 4.762923 2.846038 3.545267 2.179462 2.179722 1.109863 7.458398 9.629861 10.751124 5.152065 6.728085 6.957833 4.532923 6.200717 6.132223 4.998346 6.096018 4.545480 4.930268 4.494586 5.657322 5.046456 3.125415 2.646654 3.729978 3.978717 2.506513 3.093533 2.431370 2.527077 1.776872 0.000000 4.839256 3.251035 1.022095 2.519296 2.151068 2.802844 2.843348 4.292640 3.635252 5.239771 5.016914 5.601476 5.928592 6.378877 6.454357 7.113914 2.098185 3.980128 4.787112 2.974421 3.038313 2.616355 3.774411 2.627028 4.870068 4.571231 3.337326 4.023282 5.170484 6.241964 5.088742 5.688950 4.872142 6.432300 5.658757 6.883205 7.254124 5.906233 7.345287 5.826299 7.867619 7.789558 0.000000 2.668805 3.255599 2.546890 1.020692 4.025528 4.773965 4.830936 6.308601 5.103927 7.013459 6.531163 7.316941 7.671900 8.293557 8.057052 8.884473 2.119855 2.133928 2.784211 4.414694 4.597655 4.716788 5.856100 4.714581 6.836412 6.747748 4.441812 5.256561 6.666347 8.047585 6.655147 6.905673 6.471211 7.952358 7.621200 8.606556 9.202772 7.975639 8.797466 7.258715 9.735010 9.416901 2.286904 0.000000 2.670075 3.607141 4.360483 2.123019 5.673397 6.740541 6.359603 8.161831 6.042424 8.506010 7.363942 8.489266 8.631518 9.546037 8.792999 9.826696 3.232310 1.107782 2.158273 5.644153 6.511282 6.948862 7.410691 6.479460 8.837254 8.623899 5.220088 5.901026 8.033963 9.585139 7.651467 7.362182 7.507359 8.894744 8.885271 9.505508 10.523267 9.436312 9.286791 7.868692 10.752585 10.173307 4.505953 2.545516 0.000000 3.396912 2.308251 3.884514 2.070373 4.944774 5.967402 5.877151 7.249881 5.603942 7.324023 7.023496 7.293026 8.069985 8.506048 7.944849 8.826082 2.505410 1.105990 2.165801 4.616869 5.604193 6.434525 6.806833 6.279140 7.944418 7.844887 5.048723 5.176874 6.721848 8.372390 7.540786 7.058439 6.360730 7.543006 8.323736 9.032695 9.421020 8.567321 8.455311 6.923081 9.835308 9.031016 4.397884 2.986632 1.794111 0.000000 2.080084 3.769219 4.493759 2.737060 5.668704 6.103913 6.937015 7.476510 7.191722 7.749341 8.724759 8.212978 9.654825 9.540552 9.598056 10.217870 3.491686 2.192709 1.103664 5.573093 5.399561 6.373477 7.801343 7.165217 7.846516 8.260632 6.736499 6.911727 6.995219 8.675001 9.126523 9.006661 7.493108 8.512087 9.649154 10.690578 10.309825 9.514917 10.294080 8.614200 11.222352 10.469054 4.709024 3.067832 3.095193 2.558319 0.000000 2.081354 4.608649 5.650061 3.445116 6.909071 7.606052 7.984554 8.998915 7.933338 9.213614 9.384579 9.464913 10.473323 10.751656 10.423114 11.229572 4.460079 2.193347 1.104901 6.754547 7.021663 7.876955 8.937879 8.195792 9.477755 9.702162 7.300055 7.628384 8.489442 10.192366 9.774644 9.472909 8.629448 9.714660 10.626397 11.444951 11.600377 10.755643 10.981148 9.411629 12.239951 11.443881 5.847551 3.807271 2.501127 2.547223 1.823933 0.000000 0.6103679 0.1493777 0.1346115 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= 239 239 239 240 240 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 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= 14878 NPrTT= 73639 LenC2= 12986 LenP2D= 40693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.53D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 234 234 235 235 236 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -871.949889042250 -871.961303288965 -0.011414246715 -872.300221767006 -0.338918478041 -872.231281369080 0.068940397926 -872.412133549688 -0.180852180609 -872.429141596855 -0.017008047166 -872.429459478912 -0.000317882058 -872.429511871455 -0.000052392543 -872.429518569899 -0.000006698444 -872.429581420562 -0.000062850662 -872.429581784695 -0.000000364133 -872.429581885142 -0.000000100447 -872.429582032318 -0.000000147176 -872.429582036475 -0.000000004157 -872.429582036656 -0.000000000181 -872.429582036780 -0.000000000124 -872.429582036778 0.000000000002 -872.429582037 17 8.685116655434e+02 -5.209454543658e+03 1.881567578009e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604260. IVT= 206134 IEndB= 206134 NGot= 939524096 MDV= 462638837 LenX= 462638837 LenY= 462576892 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.20020019e-02 -1.62600897e-01 7.24467229e-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 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.050350271 0.018837364 0.038319816 -0.027270386 0.001106938 -0.056742950 -0.006392544 -0.008052769 -0.017108948 -0.003011114 0.007841693 -0.009194570 0.009496145 0.009298871 -0.000472871 0.001248921 0.003314203 -0.000808444 -0.006302503 0.004550306 -0.001335425 -0.004305242 0.005286840 0.009953513 0.005769674 -0.006085773 -0.008806229 0.001641353 0.006342015 -0.002059704 -0.002397041 -0.009219443 0.002662580 0.004633668 -0.002555605 -0.005314790 -0.002092253 -0.000250681 0.002308652 -0.002974572 0.000435302 0.000990562 0.004444372 -0.000058577 -0.003143366 -0.006093619 0.000595718 -0.006126030 0.031324790 -0.001762653 0.057969507 -0.008784574 -0.012123499 -0.003805045 -0.038260362 -0.013398500 -0.031111048 0.014100348 -0.008076930 0.022220934 -0.001103535 -0.001173096 -0.001478916 0.000143599 -0.003501625 0.002819325 0.004822581 -0.001374739 -0.000586635 0.003496517 0.001320768 0.003509369 -0.000000951 -0.000193634 0.000243647 0.001301919 0.002818203 0.001693929 0.000165565 -0.001767287 -0.000344079 -0.001103513 -0.001985194 0.006570659 0.001530903 0.000424351 0.001751813 -0.001956150 0.000054815 -0.001375648 -0.000515971 -0.000728671 0.002155793 -0.000233740 -0.000619068 -0.001199648 -0.009247314 0.009034787 -0.003174121 -0.001341491 0.000769366 -0.001801054 -0.001043108 -0.003867053 -0.002219436 -0.001827383 -0.000414193 -0.000347263 -0.000365128 0.002081453 -0.000043374 -0.001308474 0.002345045 -0.003175753 -0.000472533 -0.001621094 -0.000766693 -0.004361522 -0.000889538 -0.000820811 -0.001644934 -0.001586892 0.000301647 0.000436090 0.001792970 -0.000884229 0.004149648 -0.000831425 0.004243543 -0.000506769 -0.000200844 0.005278623 -0.000694413 0.006425700 -0.002833433 0.004222603 0.005575704 0.008265603 -0.004033970 -0.004909857 -0.001804360 -0.003633857 -0.003003771 -0.002374644 0.057969507 0.011311688 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -872.452944213264 -872.453042086996 -0.000097873732 -872.453039505581 0.000002581415 -872.453362730533 -0.000323224952 -872.453363054330 -0.000000323797 -872.453362606339 0.000000447991 -872.453363749304 -0.000001142965 -872.453363774121 -0.000000024817 -872.453363774889 -0.000000000768 -872.453363775032 -0.000000000143 -872.453363775044 -0.000000000012 -872.453363775 11 8.678944452932e+02 -5.110374604972e+03 1.832417296632e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604260. IVT= 206134 IEndB= 206134 NGot= 939524096 MDV= 462638837 LenX= 462638837 LenY= 462576892 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= 30876 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.243680 -18.716447 -14.017034 -14.012806 -10.016618 -9.972942 -9.938266 -9.928286 -9.891294 -9.889482 -9.885833 -9.885802 -9.884118 -9.883884 -9.883028 -9.881506 -9.880978 -9.880968 -9.879642 -1.058916 -0.945458 -0.844489 -0.827375 -0.734125 -0.714357 -0.711810 -0.688179 -0.661371 -0.659212 -0.603560 -0.597102 -0.577217 -0.551668 -0.541518 -0.531980 -0.519667 -0.501282 -0.493446 -0.475565 -0.453813 -0.435129 -0.426922 -0.417214 -0.408191 -0.406344 -0.399292 -0.389451 -0.383510 -0.372517 -0.369126 -0.365378 -0.363794 -0.356657 -0.347451 -0.335109 -0.333515 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80.073497 80.073250 105.846021 135.447140 8.678944452932D+02 PT6462.700S 2018-03-25T14:58:43.000+02:00 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 F O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.212967 -0.285209 -0.410289 -0.395059 -0.058563 -0.441161 -0.418567 -0.376234 -0.394815 -0.392791 -0.430143 -0.389395 -0.368362 -0.377194 -0.392450 -0.402819 0.285006 -0.407866 -0.194898 0.232221 0.215395 0.188482 0.194600 0.211135 0.198415 0.184958 0.199723 0.243139 0.199790 0.188852 0.197956 0.194918 0.199016 0.206100 0.179560 0.202743 0.200309 0.180614 0.203309 0.210256 0.193025 0.195866 0.267233 0.288674 0.236984 0.241956 0.219507 0.189040 0.00000 -9.97294 -9.93827 -9.92829 -9.89129 -9.88948 -9.88583 -9.88580 -9.88412 -9.88388 -9.88303 -9.88151 -9.88098 -9.88097 -9.87964 -1.05892 -0.94546 -0.84449 -0.82737 -0.73412 -0.71436 -0.71181 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -24.24368 -18.71645 -14.01703 -14.01281 -10.01662 -9.97294 -9.93827 -9.92829 -9.89129 -9.88948 -9.88583 -9.88580 -9.88412 -9.88388 -9.88303 -9.88151 -9.88098 -9.88097 -9.87964 -1.05892 -0.94546 -0.84449 -0.82737 -0.73412 -0.71436 -0.71181 -0.68818 -0.66137 -0.65921 -0.60356 -0.59710 -0.57722 -0.55167 -0.54152 -0.53198 -0.51967 -0.50128 -0.49345 -0.47557 -0.45381 -0.43513 -0.42692 -0.41721 -0.40819 -0.40634 -0.39929 -0.38945 -0.38351 -0.37252 -0.36913 -0.36538 -0.36379 -0.35666 -0.34745 -0.33511 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13100 0.86142 1.01891 0.93580 1.34440 1.39334 1.16919 0.48534 0.51019 0.40908 1.13250 0.85924 0.96843 0.85645 1.24347 1.10294 1.04178 0.44083 0.41793 0.26117 1.15912 0.83118 0.81554 0.72602 0.98381 1.17856 0.95759 0.19882 0.46512 0.11315 1.15909 0.83129 0.81629 0.70131 0.97002 1.19224 0.96445 0.15834 0.46180 0.15705 1.17436 0.81404 0.72901 0.58176 0.75681 0.86806 0.96017 -0.03413 0.01365 0.16081 1.17433 0.81415 0.72452 0.63721 0.88006 0.87178 0.89415 0.15274 0.13154 0.14251 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-0.000007603 0.000005338 0.000002811 -0.000014835 0.000001646 0.000022441 0.000016553 -0.000002016 0.000004122 0.000000192 0.000012037 -0.000006175 -0.000012663 0.000000813 -0.000000900 -0.000003624 0.000008240 0.000014826 -0.000004109 0.000000080 0.000004403 0.000009228 -0.000005942 -0.000000215 0.000004286 -0.000005654 0.000012823 -0.000000422 0.000012238 0.000006718 0.000001432 0.000006353 0.000004866 -0.000004963 0.000006037 -0.000023139 -0.000007684 -0.000041072 0.000001362 -0.000006006 -0.000001346 0.000003591 -0.000005041 0.000005408 0.000023053 -0.000006081 0.000006797 0.000010697 -0.000003058 -0.000001608 -0.000000553 -0.000011970 243.17170319999985 AuxInfo=1/0/N:16,14,15,12,13,10,11,8,9,6,7,19,18,5,17,1,4,3,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:15.3,19.1/rA:48FO1NNCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;s2s3s4;s4;s1s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s3;s4;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000278331 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C15H29FN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 243.17170319999985 0 1 AuxInfo=1/0/N:16,14,15,12,13,10,11,8,9,6,7,19,18,5,17,1,4,3,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:15.3,19.1/rA:48FO1NNCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;s2s3s4;s4;s1s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s3;s4;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11284.inp" -scrdir="/scratch/" chk=000278331-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 000278331 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 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000469 0.000115 0.073200 0.024985 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.258781e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1537.6095065660 248 572 248 75 75 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 0 243.17170319999985 AuxInfo=1/0/N:16,14,15,12,13,10,11,8,9,6,7,19,18,5,17,1,4,3,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:15.3,19.1/rA:48FO1NNCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;s2s3s4;s4;s1s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s3;s4;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.898287 0.000000 5.003931 2.346328 0.000000 2.912703 2.340405 2.352541 0.000000 6.423372 2.891504 1.479092 3.747379 0.000000 6.956651 4.003146 2.482572 4.665297 1.554285 0.000000 7.424583 3.916871 2.500250 4.645535 1.551468 2.597079 0.000000 8.470729 5.110156 3.917516 6.134082 2.653695 1.554887 3.184404 0.000000 7.630183 3.815719 3.155915 4.745803 2.592624 3.965380 1.548072 4.509191 0.000000 9.030251 5.088778 4.604097 6.625040 3.277726 2.648836 3.869147 1.556886 4.819454 0.000000 9.077031 5.304266 4.657200 6.225865 3.964960 5.133739 2.605974 5.346927 1.553496 5.597008 0.000000 9.458986 4.994133 4.849685 6.808292 3.454546 3.494285 3.616731 2.654172 4.113403 1.554902 4.645605 0.000000 10.222359 6.100847 5.493117 7.330022 4.438365 5.288582 3.148406 5.038174 2.622607 5.076022 1.555046 3.955542 0.000000 10.619283 6.209715 5.765215 7.872483 4.306459 4.338637 3.920170 3.273172 4.348888 2.611187 4.368146 1.548093 3.242588 0.000000 10.449111 5.887527 5.803854 7.543740 4.648579 5.470381 3.770101 5.056564 3.190880 4.616057 2.622164 3.196358 1.555014 2.623462 0.000000 11.240938 6.621448 6.455689 8.387237 5.102903 5.515883 4.441530 4.684836 4.336822 4.004797 3.943888 2.605563 2.613022 1.554401 1.554336 0.000000 4.204323 1.273801 1.391599 1.401710 2.517249 3.584109 3.544692 4.943768 3.707571 5.307091 5.250118 5.414271 6.187563 6.505195 6.280006 7.040122 0.000000 2.430529 2.833692 3.718170 1.461805 5.003959 5.947879 5.910897 7.358998 5.778486 7.656510 7.214471 7.754695 8.351822 8.909321 8.415803 9.314252 2.492199 0.000000 1.477718 3.896065 4.641427 2.480717 5.940862 6.588735 7.039190 8.019768 7.115679 8.340475 8.599528 8.659565 9.668607 9.913536 9.695246 10.466481 3.544967 1.525137 0.000000 6.607338 2.348680 2.051971 3.889048 1.104551 2.178937 2.175363 2.933280 2.705446 2.994096 4.079775 2.925367 4.439736 4.036243 4.285128 4.721811 2.501708 4.917353 5.885292 0.000000 6.455627 3.800554 2.653249 4.441871 2.161286 1.108522 3.524195 2.182470 4.737363 2.910206 6.030639 3.953491 6.231738 5.046200 6.247247 6.250066 3.450209 5.600812 6.028231 2.470208 0.000000 6.937898 4.689774 2.721119 4.845391 2.181417 1.112464 2.873168 2.171854 4.359693 3.568369 5.443817 4.439200 5.695201 5.052657 6.135868 6.228529 3.998764 6.228889 6.806398 3.087867 1.778588 0.000000 8.414714 4.703131 3.421642 5.657501 2.160844 2.693672 1.103128 2.692891 2.174158 3.310862 2.711811 2.978783 2.665693 2.978371 3.251161 3.628429 4.478436 6.909706 7.992015 2.601896 3.723586 3.033429 0.000000 7.368421 4.565898 2.704128 4.760760 2.191846 2.941664 1.111101 3.665214 2.198774 4.658655 2.994739 4.593687 3.691619 4.746470 4.618099 5.295533 3.909529 6.121321 7.203486 3.086983 3.901156 2.780847 1.768327 0.000000 8.843640 5.915067 4.631242 6.755592 3.553552 2.149009 4.165098 1.108842 5.563598 2.171210 6.386784 3.535428 6.041135 4.071103 6.085447 5.569535 5.671436 7.985937 8.481377 3.897998 2.457022 2.424011 3.690457 4.474813 0.000000 9.088495 5.680642 4.302161 6.630327 2.966709 2.197241 2.924027 1.107434 4.255343 2.195784 4.814130 2.800767 4.364433 2.871502 4.605449 4.224893 5.449912 7.920560 8.705458 3.390120 3.099890 2.489977 2.155772 3.280903 1.761195 0.000000 6.938111 3.643462 2.995467 4.133699 2.976406 4.444877 2.188479 5.268082 1.107824 5.690479 2.182185 5.105478 3.557092 5.444552 4.191206 5.419543 3.356547 5.110719 6.510848 3.187374 5.110235 4.707380 3.078775 2.462540 6.270257 5.094017 0.000000 7.605132 3.265024 3.295720 4.698472 2.672541 4.083294 2.171076 4.553800 1.107730 4.521191 2.188035 3.653175 2.917126 4.136227 2.907132 4.040398 3.527712 5.554551 6.888484 2.318263 4.685030 4.719987 2.640638 3.083765 5.646567 4.487489 1.760589 0.000000 8.444660 4.591653 4.450617 6.204840 3.349869 2.755758 4.308660 2.180356 5.176317 1.109683 6.161725 2.182474 5.824126 3.542499 5.258728 4.784128 4.925437 7.108274 7.666595 2.874357 2.592523 3.778085 3.998582 5.129472 2.624779 3.089301 5.922566 4.732789 0.000000 10.004688 6.160805 5.663599 7.687260 4.343156 3.528432 4.837391 2.175104 5.809454 1.110004 6.436735 2.167765 5.716164 2.812336 5.197430 4.280780 6.389523 8.711323 9.326284 4.103986 3.728988 4.306226 4.142384 5.557333 2.330176 2.642518 6.726576 5.532924 1.773211 0.000000 9.256405 5.955744 4.949268 6.511603 4.392755 5.458003 2.900148 5.736578 2.187979 6.234411 1.110145 5.449102 2.177370 5.054854 3.553382 4.740279 5.684359 7.582339 8.948769 4.748347 6.423116 5.547377 3.048929 2.864488 6.695592 5.087634 2.496450 3.098695 6.858047 7.044067 0.000000 9.332944 5.541395 5.273576 6.517188 4.741875 6.037869 3.538167 6.305102 2.173798 6.404019 1.109429 5.314469 2.186591 5.088750 2.889797 4.394567 5.623012 7.328010 8.785565 4.697090 6.853185 6.410176 3.746416 3.956018 7.373630 5.843062 2.478028 2.482174 6.882656 7.258649 1.775580 0.000000 8.656318 4.067635 4.053821 5.914909 2.745166 3.249544 2.886933 2.907923 3.161298 2.189144 3.873735 1.103787 3.493307 2.183888 2.808680 2.804086 4.517962 6.832482 7.840033 2.080113 3.741742 4.214137 2.514503 3.959683 3.944590 3.063810 4.103511 2.590590 2.543270 3.085861 4.746438 4.476117 0.000000 9.925270 5.314488 5.595249 7.341883 4.304591 4.379946 4.590716 3.571715 4.883026 2.175306 5.386984 1.109845 4.653298 2.170718 3.577072 2.855633 5.946557 8.132504 8.996158 3.572367 4.641865 5.393104 4.034841 5.617418 4.327492 3.846245 5.839055 4.227871 2.431937 2.505584 6.289005 5.899697 1.765114 0.000000 10.217522 6.258533 5.314527 7.374555 4.134833 4.702356 2.837557 4.296237 2.895018 4.529776 2.180607 3.648974 1.107129 2.788132 2.189469 2.651096 6.212865 8.523359 9.747310 4.313929 5.717776 5.008178 2.065547 3.263809 5.216784 3.479320 3.879853 3.338378 5.399563 5.089646 2.488041 3.092529 3.384752 4.513259 0.000000 11.174747 7.140501 6.514545 8.297766 5.507318 6.320728 4.143041 6.001595 3.553130 6.049568 2.178238 4.901568 1.108556 3.966810 2.187266 3.096421 7.210952 9.301770 10.655855 5.545065 7.295231 6.650554 3.650379 4.525004 6.953266 5.230306 4.351102 3.905435 6.851970 6.592278 2.459587 2.503964 4.537416 5.533132 1.761276 0.000000 11.470145 7.115059 6.664654 8.796912 5.190755 4.961712 4.913924 3.655651 5.447074 2.864484 5.426870 2.176444 4.202544 1.109809 3.555541 2.180082 7.425611 9.834366 10.759703 4.930120 5.585986 5.642854 3.927239 5.674030 4.207208 3.289752 6.539555 5.232338 3.812835 2.614696 6.058175 6.143951 3.090241 2.486150 3.673666 4.781689 0.000000 10.414638 6.297391 5.444460 7.679916 3.992869 3.943614 3.379527 2.909680 4.036420 2.820756 3.994586 2.189231 2.928770 1.108496 2.886610 2.186410 6.375900 8.839498 9.851536 4.014395 4.820144 4.452616 2.309697 4.016758 3.690928 2.181082 5.108858 4.110555 3.860857 3.093559 4.474441 4.882158 2.591175 3.091682 2.145657 3.638827 1.767049 0.000000 11.132060 6.534742 6.677803 8.234868 5.623609 6.536012 4.729002 6.151438 3.896497 5.623313 3.106826 4.136975 2.186496 3.551321 1.108296 2.179883 7.020024 8.991048 10.325847 5.192437 7.279241 7.209865 4.304993 5.539739 7.178043 5.708986 4.763269 3.546732 6.207691 6.161088 4.016104 2.991630 3.751373 4.314921 3.047417 2.363930 4.349593 3.905804 0.000000 9.547669 4.872786 5.069537 6.663005 4.002600 4.970541 3.395080 4.762778 2.715225 4.236411 2.672748 2.830890 2.193886 2.842776 1.105730 2.177131 5.381103 7.454102 8.718266 3.459043 5.622919 5.744602 3.112287 4.382770 5.840200 4.535977 3.664654 2.101108 4.679407 4.974619 3.741252 2.876563 2.148273 3.141992 2.775717 3.052450 3.856748 3.214901 1.762544 0.000000 12.166087 7.640271 7.296837 9.299157 5.932650 6.259830 5.097476 5.325017 5.021174 4.788381 4.345228 3.541022 2.829981 2.180514 2.184693 1.109832 7.978060 10.278876 11.452988 5.680601 7.072259 6.853998 4.195802 5.807464 6.119648 4.690956 6.092346 4.895177 5.672926 4.909543 4.968953 4.796006 3.834212 3.824803 2.770350 2.937929 2.457788 2.511734 2.542820 3.090486 0.000000 11.641457 6.865559 7.036861 8.826555 5.718318 6.132946 5.260262 5.282655 5.052983 4.310602 4.762924 2.846038 3.545267 2.179463 2.179723 1.109863 7.458399 9.629861 10.751124 5.152065 6.728085 6.957834 4.532923 6.200718 6.132223 4.998347 6.096019 4.545481 4.930269 4.494587 5.657323 5.046456 3.125415 2.646655 3.729978 3.978717 2.506513 3.093533 2.431369 2.527078 1.776872 0.000000 4.839256 3.251036 1.022095 2.519297 2.151068 2.802844 2.843348 4.292640 3.635252 5.239771 5.016914 5.601477 5.928592 6.378877 6.454357 7.113914 2.098185 3.980128 4.787112 2.974422 3.038313 2.616354 3.774411 2.627027 4.870068 4.571231 3.337326 4.023282 5.170484 6.241963 5.088743 5.688951 4.872142 6.432300 5.658757 6.883205 7.254125 5.906233 7.345287 5.826299 7.867619 7.789559 0.000000 2.668805 3.255599 2.546890 1.020693 4.025528 4.773964 4.830936 6.308601 5.103927 7.013458 6.531163 7.316941 7.671899 8.293557 8.057052 8.884472 2.119855 2.133929 2.784212 4.414694 4.597654 4.716787 5.856099 4.714580 6.836412 6.747748 4.441812 5.256561 6.666347 8.047584 6.655148 6.905673 6.471211 7.952358 7.621200 8.606556 9.202772 7.975639 8.797467 7.258715 9.735010 9.416902 2.286904 0.000000 2.670074 3.607141 4.360483 2.123019 5.673397 6.740541 6.359604 8.161831 6.042424 8.506010 7.363942 8.489266 8.631518 9.546037 8.792999 9.826696 3.232310 1.107782 2.158272 5.644154 6.511281 6.948861 7.410691 6.479459 8.837254 8.623899 5.220088 5.901026 8.033964 9.585139 7.651468 7.362183 7.507359 8.894743 8.885272 9.505509 10.523267 9.436312 9.286792 7.868692 10.752585 10.173308 4.505953 2.545516 0.000000 3.396912 2.308251 3.884514 2.070372 4.944774 5.967402 5.877151 7.249880 5.603943 7.324022 7.023496 7.293026 8.069985 8.506048 7.944849 8.826082 2.505410 1.105989 2.165800 4.616869 5.604193 6.434525 6.806833 6.279140 7.944418 7.844887 5.048722 5.176874 6.721848 8.372389 7.540786 7.058440 6.360730 7.543006 8.323736 9.032696 9.421021 8.567321 8.455311 6.923081 9.835308 9.031017 4.397884 2.986632 1.794111 0.000000 2.080084 3.769218 4.493759 2.737060 5.668703 6.103913 6.937015 7.476510 7.191722 7.749341 8.724758 8.212978 9.654824 9.540552 9.598056 10.217869 3.491686 2.192709 1.103663 5.573093 5.399561 6.373476 7.801342 7.165216 7.846516 8.260632 6.736499 6.911727 6.995219 8.675001 9.126523 9.006661 7.493108 8.512087 9.649154 10.690578 10.309825 9.514916 10.294079 8.614200 11.222352 10.469054 4.709023 3.067832 3.095192 2.558319 0.000000 2.081354 4.608649 5.650061 3.445115 6.909071 7.606052 7.984555 8.998915 7.933338 9.213614 9.384579 9.464913 10.473322 10.751656 10.423114 11.229571 4.460078 2.193347 1.104901 6.754547 7.021663 7.876955 8.937879 8.195791 9.477755 9.702162 7.300055 7.628384 8.489442 10.192365 9.774644 9.472909 8.629448 9.714659 10.626397 11.444951 11.600377 10.755643 10.981148 9.411629 12.239951 11.443881 5.847551 3.807271 2.501127 2.547223 1.823933 0.000000 C15H29FN2O 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 0 243.17170319999985 AuxInfo=1/0/N:16,14,15,12,13,10,11,8,9,6,7,19,18,5,17,1,4,3,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:15.3,19.1/rA:48FO1NNCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;s2s3s4;s4;s1s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s3;s4;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6103679 0.1493777 0.1346116 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= 14878 NPrTT= 73639 LenC2= 12986 LenP2D= 40693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.53D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 235 235 235 235 235 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -871.982535336410 -871.941887839442 0.040647496967 -872.292226406420 -0.350338566978 -872.177260421697 0.114965984723 -872.405329229317 -0.228068807620 -872.452528024900 -0.047198795583 -872.453003349290 -0.000475324390 -872.453238662753 -0.000235313463 -872.453252004139 -0.000013341386 -872.453382990012 -0.000130985873 -872.453383091204 -0.000000101192 -872.453383175406 -0.000000084202 -872.453383626313 -0.000000450907 -872.453383681610 -0.000000055297 -872.453383682203 -0.000000000593 -872.453383682296 -0.000000000093 -872.453383682321 -0.000000000025 -872.453383682 17 8.678944373839e+02 -5.110374647060e+03 1.832417319427e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604680. IVT= 206554 IEndB= 206554 NGot= 939524096 MDV= 462638417 LenX= 462638417 LenY= 462576472 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= 30876 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484412018. 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= 30876 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= 1.30D-14 1.00D-09 XBig12= 1.79D+02 4.52D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 4.57D+01 2.08D+00. 144 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 1.53D-01 2.88D-02. 144 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 5.26D-05 4.81D-04. 62 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 3.70D-09 4.08D-06. 4 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 1.87D-13 5.27D-08. 1 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 2.09D-16 1.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 643 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.502 4.527 167.351 2.743 -1.369 155.194 294.687 11.912 248.728 6.615 -4.455 293.608 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4502.600S 2018-03-25T15:17:40.000+02:00 -24.24368 -18.71645 -14.01704 -14.01281 -10.01663 -9.97293 -9.93826 -9.92828 -9.89130 -9.88949 -9.88583 -9.88578 -9.88410 -9.88388 -9.88304 -9.88150 -9.88099 -9.88095 -9.87964 -1.05891 -0.94546 -0.84449 -0.82738 -0.73412 -0.71436 -0.71181 -0.68817 -0.66137 -0.65921 -0.60356 -0.59710 -0.57721 -0.55167 -0.54152 -0.53198 -0.51967 -0.50128 -0.49344 -0.47557 -0.45381 -0.43513 -0.42692 -0.41721 -0.40819 -0.40634 -0.39929 -0.38945 -0.38351 -0.37252 -0.36912 -0.36538 -0.36380 -0.35666 -0.34745 -0.33511 -0.33351 -0.32537 -0.31985 -0.31850 -0.30850 -0.30360 -0.29107 -0.28663 -0.28543 -0.28508 -0.27658 -0.27233 -0.27045 -0.26266 -0.25602 -0.25452 -0.25318 -0.20851 -0.20371 -0.19857 0.01443 0.02592 0.04853 0.07053 0.07891 0.08559 0.09148 0.09451 0.10237 0.10748 0.11033 0.11227 0.11757 0.12548 0.13050 0.13354 0.14018 0.14350 0.14665 0.14956 0.15364 0.15563 0.16205 0.16678 0.17043 0.17368 0.17791 0.17934 0.18278 0.19065 0.19198 0.19569 0.20225 0.21008 0.21418 0.21810 0.22034 0.22438 0.22512 0.23206 0.23532 0.24400 0.24839 0.25503 0.25635 0.26341 0.26950 0.27208 0.27841 0.28757 0.29017 0.29793 0.30891 0.31526 0.31906 0.32495 0.32882 0.33687 0.33845 0.34257 0.34888 0.36276 0.36858 0.37221 0.37962 0.38959 0.39699 0.40420 0.40890 0.41254 0.42174 0.43514 0.43843 0.44024 0.44347 0.47017 0.47293 0.48768 0.49052 0.49713 0.50269 0.50824 0.52610 0.53236 0.53504 0.54161 0.56420 0.57652 0.58732 0.60009 0.61007 0.61329 0.63979 0.67105 0.69559 0.72176 0.72695 0.75374 0.77208 0.79472 0.80116 0.82002 0.82772 0.83696 0.83832 0.88040 0.88749 0.91272 0.92041 0.92385 0.92922 0.94186 0.94831 0.96985 0.98024 0.98745 1.01416 1.01535 1.01947 1.02579 1.03344 1.04761 1.05432 1.07752 1.08875 1.09666 1.11109 1.11512 1.12287 1.13176 1.13829 1.14173 1.15547 1.15812 1.16868 1.19294 1.20116 1.21631 1.25154 1.25690 1.28063 1.29664 1.34710 1.35079 1.36672 1.39183 1.41354 1.46204 1.46384 1.51301 1.54955 1.57468 1.71301 1.83310 22.38495 22.44977 22.48837 22.53287 22.54331 22.59234 22.60973 22.61422 22.66714 22.67545 22.67949 22.68401 22.69057 22.70114 22.70761 31.48119 31.53132 41.57006 52.93601 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 F O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.258697 -0.324597 -0.428980 -0.411830 -0.024443 -0.423075 -0.423614 -0.385603 -0.369691 -0.380501 -0.406496 -0.387486 -0.399077 -0.377675 -0.395504 -0.394341 0.300010 -0.366978 -0.193124 0.246949 0.214399 0.172659 0.213940 0.197477 0.192216 0.196249 0.204670 0.200527 0.199017 0.180022 0.189811 0.197107 0.217459 0.198109 0.189965 0.203352 0.193530 0.181498 0.201377 0.207876 0.194830 0.189604 0.266305 0.297294 0.232245 0.257216 0.215461 0.200535 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 F O N N C C C C C C C C C C C C C C C -0.258697 -0.324597 -0.162675 -0.114536 0.222507 -0.036017 -0.012197 0.002862 0.035506 -0.001463 -0.019578 0.028082 -0.005759 -0.002647 0.013749 -0.009906 0.300010 0.122484 0.222872 0.00000 2.11432121e-01 6.08250983e-02 -7.16720757e-01 2.14501991e+02 4.52703377e+00 1.67351414e+02 2.74333642e+00 -1.36890806e+00 1.55193757e+02 -7.8392 -0.0007 -0.0007 0.0003 5.4544 11.9620 18.2287 19.2129 33.7642 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 17.3752 19.0638 33.6988 53.5957 61.3074 75.2204 92.9956 107.7873 142.4857 155.0636 178.7259 188.8747 207.6919 225.3637 247.9521 255.7327 261.2975 269.2319 288.1291 294.6347 328.1457 332.5444 373.4016 381.5647 426.2790 442.3156 449.3952 478.4664 498.8397 506.0445 539.9051 564.8990 679.8381 690.3000 707.3369 722.0626 757.0774 771.4804 784.8294 804.6723 822.3230 828.0579 835.9601 872.6077 875.3159 900.4782 927.6545 954.4003 962.4971 975.7913 998.6469 1012.3963 1024.7175 1025.5423 1036.0751 1069.4509 1076.4642 1094.0326 1096.3940 1097.8924 1113.2272 1120.2206 1126.7970 1135.6170 1156.8143 1168.4127 1172.4095 1189.3404 1199.1677 1216.3226 1219.7301 1243.8215 1251.9889 1254.5169 1266.3992 1277.5143 1286.1754 1287.5152 1298.2489 1308.5169 1317.9823 1321.6478 1338.6534 1342.1568 1344.8415 1348.7556 1350.5907 1354.9832 1357.7475 1361.3987 1361.9003 1365.4286 1375.3395 1440.9979 1456.1286 1457.3265 1459.1335 1462.8262 1464.0437 1466.5426 1467.0104 1469.9212 1475.7983 1480.2742 1487.4974 1489.7503 1495.9035 1507.7944 1624.4038 2944.2857 2956.0198 2956.6753 2958.0930 2959.4450 2966.8289 2974.6094 2977.2055 2981.6591 2983.6181 2987.6318 2988.4102 3004.5585 3007.3010 3008.0496 3011.4501 3017.3197 3020.6148 3026.7281 3029.9179 3034.3753 3044.1887 3045.0934 3059.4377 3063.4214 3069.2259 3102.6328 3530.9625 3559.2614 4.1655 6.2815 4.1399 5.6161 5.4437 3.6589 3.3405 3.1223 3.1998 3.4038 3.2003 2.4228 2.2841 3.2654 2.1895 2.4235 1.8249 3.5924 2.3983 2.3179 2.1785 1.7365 1.5536 2.0685 2.2077 2.4401 2.6725 2.4759 2.6325 2.4244 1.7251 1.7416 3.6369 1.2743 9.2151 1.2498 1.5304 2.0329 1.6468 2.0389 2.0942 2.0187 2.1336 2.3774 2.6545 2.0516 1.9753 1.9901 2.4485 1.9108 2.2355 2.0060 1.8290 2.5020 1.8551 2.4560 2.4604 1.7181 2.0077 1.6924 2.1908 2.4476 2.4044 1.6945 1.5271 1.6733 1.4078 1.2815 1.5819 1.3700 1.4091 1.3094 1.2886 1.3419 1.2208 1.3534 1.2184 1.2189 1.1843 1.1538 1.2208 1.2280 1.3756 1.3328 1.3718 1.3808 1.3204 1.4650 1.3002 1.4019 1.4248 1.3397 1.3520 1.1381 1.1476 1.1663 1.0888 1.1094 1.0905 1.1345 1.0940 1.1475 1.0939 1.1152 1.0750 1.0891 1.1024 2.2045 5.1008 1.0635 1.0602 1.0609 1.0611 1.0689 1.0613 1.0672 1.0629 1.0652 1.0640 1.0634 1.0631 1.0976 1.0969 1.0967 1.0993 1.0984 1.0572 1.0971 1.0956 1.0986 1.0981 1.0889 1.0978 1.0925 1.0915 1.1116 1.0767 1.0771 0.0007 0.0013 0.0028 0.0095 0.0121 0.0122 0.0170 0.0214 0.0383 0.0482 0.0602 0.0509 0.0580 0.0977 0.0793 0.0934 0.0734 0.1534 0.1173 0.1186 0.1382 0.1131 0.1276 0.1774 0.2364 0.2813 0.3180 0.3340 0.3860 0.3658 0.2963 0.3274 0.9904 0.3578 2.7164 0.3839 0.5168 0.7129 0.5977 0.7778 0.8344 0.8155 0.8785 1.0666 1.1983 0.9802 1.0015 1.0681 1.3364 1.0720 1.3136 1.2114 1.1315 1.5504 1.1733 1.6550 1.6798 1.2116 1.4219 1.2019 1.5996 1.8096 1.7986 1.2876 1.2040 1.3459 1.1401 1.0680 1.3403 1.1942 1.2351 1.1936 1.1900 1.2443 1.1535 1.3014 1.1875 1.1905 1.1760 1.1639 1.2494 1.2638 1.4523 1.4146 1.4617 1.4800 1.4191 1.5847 1.4122 1.5309 1.5570 1.4717 1.5068 1.3923 1.4336 1.4594 1.3658 1.3988 1.3771 1.4377 1.3871 1.4608 1.4038 1.4397 1.4015 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