Gaussian 09 GINC-KIMIK2079 CBGUSER 000196384 EM64L-G09RevD.01 31-Oct-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 429.1444609999998 0 1 AuxInfo=1/0/N:28,29,26,27,25,20,19,30,24,23,21,16,22,17,15,18,14,13,12,7,8,5,9,10,11,6,4,2,3,1/E:(1,2)(3,4)(23,24)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,25.1,30.4/rA:56P4OOOOOOOOOO1OONCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;;;s1;s1;s1;;;;s3;s2s15;s5s15;s2s4s17;s6s16;s6;s7s20;s8s21;s12s22;s4;s13s23;s24;s24;s26;s27;s14s28s29;s15;s16;s17;s18;s19;s19;s5;s20;s20;s21;s22;s23;s25;s25;s7;s26;s27;s8;s9;s10;s12;s28;s29;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22649.inp" -scrdir="/scratch/" chk=000196384.chk nprocshared=4 mem=3GB #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 000196384 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 31 16 16 16 16 16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 9 10 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 3 9 10 11 16 18 15 18 24 17 37 19 20 21 45 22 48 49 50 23 51 25 54 30 55 56 16 17 31 19 32 18 33 34 35 36 21 38 39 22 40 23 41 25 42 26 27 43 44 28 46 29 47 30 52 30 53 1.658 1.6332 1.6447 1.477 1.4559 1.4199 1.4217 1.4394 1.3942 1.4272 1.0352 1.4511 1.4345 1.4286 0.9847 1.4279 0.9861 0.9996 0.9949 1.4366 0.994 1.4334 0.9891 1.42 1.0175 1.0124 1.554 1.5603 1.1133 1.5316 1.1183 1.5509 1.1112 1.1022 1.1015 1.1113 1.5407 1.1076 1.1047 1.5465 1.1205 1.5468 1.1181 1.5439 1.1168 1.3985 1.4046 1.1051 1.1066 1.393 1.0913 1.3907 1.0888 1.4124 1.0888 1.4144 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 3 3 3 9 9 10 16 1 18 17 19 21 22 1 1 23 25 30 30 55 3 3 3 16 16 17 2 2 2 15 15 19 5 5 5 15 15 18 2 2 2 4 4 17 6 6 6 16 16 35 6 6 6 21 21 38 7 7 7 20 20 22 8 8 8 21 21 23 12 12 12 22 22 25 4 4 26 13 13 13 23 23 43 24 24 28 24 24 29 26 26 30 27 27 30 14 14 28 1 1 1 1 1 1 2 3 4 5 6 7 8 9 10 12 13 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 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 9 10 11 10 11 11 18 15 24 37 20 45 48 49 50 51 54 55 56 56 16 17 31 17 31 31 15 19 32 19 32 32 15 18 33 18 33 33 4 17 34 17 34 34 16 35 36 35 36 36 21 38 39 38 39 39 20 22 40 22 40 40 21 23 41 23 41 41 22 25 42 25 42 42 26 27 27 23 43 44 43 44 44 28 46 46 29 47 47 30 52 52 30 53 53 28 29 29 95.9117 103.5686 119.1111 96.6329 115.2725 121.3977 110.7803 122.1405 119.0993 110.4507 115.023 110.6986 110.863 116.1679 118.5676 109.6674 109.6605 114.1049 114.879 110.1343 104.9501 115.5484 105.7261 105.0239 113.5542 112.0432 105.8707 109.0101 103.5308 113.8715 112.2138 111.6002 109.3627 106.8808 110.8133 105.0108 112.5582 111.9073 109.5668 107.5103 107.0355 102.3796 112.072 118.0255 103.7618 110.8129 107.3674 113.3962 111.5806 109.6389 111.7974 102.0295 111.1204 112.2858 110.5492 108.7613 107.6542 109.645 102.9142 114.7189 111.697 109.5224 112.0851 109.126 102.6623 111.836 109.2315 111.5613 104.1781 108.7858 108.7376 112.3651 110.6784 111.7479 124.7016 113.0578 122.1745 109.8308 103.3597 109.1008 112.503 112.4001 109.2289 118.6858 121.0941 120.2126 118.7868 119.8518 121.3589 120.341 119.8442 119.8137 120.1638 119.6782 120.1543 119.4428 120.6794 119.8033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 11 3 10 11 3 9 11 18 18 18 16 16 16 1 1 1 24 24 24 18 18 37 37 37 20 20 20 19 19 19 45 45 45 48 48 48 51 51 51 54 54 54 55 55 56 56 3 3 3 17 17 17 31 31 31 3 3 3 16 16 16 31 31 31 2 2 2 15 15 15 32 32 32 5 5 5 15 15 15 33 33 33 6 6 6 38 38 38 39 39 39 7 7 7 20 20 20 40 40 40 8 8 8 21 21 21 41 41 41 12 12 12 22 22 22 42 42 42 4 4 27 27 4 4 26 26 24 24 46 46 24 24 47 47 26 26 52 52 27 27 53 53 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 12 12 12 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 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 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 3 3 3 9 9 9 10 10 10 16 16 16 18 18 18 15 15 15 18 18 18 24 24 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 30 30 30 30 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 15 15 15 49 49 49 50 50 50 15 19 32 4 17 34 16 17 31 2 17 34 26 27 15 18 33 16 35 36 21 38 39 20 22 40 21 23 41 22 25 42 23 43 44 28 29 28 29 2 19 32 2 19 32 2 19 32 5 18 33 5 18 33 5 18 33 6 35 36 6 35 36 6 35 36 2 4 34 2 4 34 2 4 34 7 22 40 7 22 40 7 22 40 8 23 41 8 23 41 8 23 41 12 25 42 12 25 42 12 25 42 13 43 44 13 43 44 13 43 44 28 46 28 46 29 47 29 47 30 52 30 52 30 53 30 53 14 29 14 29 14 28 14 28 168.1887 -93.5059 44.8956 68.04 -36.4076 -165.8201 81.9836 179.7267 -55.2082 -25.2452 97.6391 -143.454 -87.6078 22.9235 150.6559 136.0458 20.8939 -103.6304 -62.3206 -176.2075 56.3407 16.1585 -166.752 -107.2017 139.6238 17.4506 148.9531 26.9165 -92.7936 74.2878 -165.5255 -49.7503 -72.6 52.82 169.3001 -65.2024 59.2392 177.7012 -175.5501 -55.5185 66.3963 -46.4294 -166.6826 77.1837 34.9175 -148.227 163.4654 -19.679 -105.3972 134.8577 6.8649 16.8687 -102.8764 129.1308 139.6144 19.8694 -108.1234 -3.1223 111.2648 -126.7513 -118.232 -3.845 118.139 118.0528 -127.5602 -5.5762 101.424 -138.2742 -13.8762 -140.6216 -20.3197 104.0782 -12.3146 107.9872 -127.6148 105.2232 -139.3862 -15.837 -10.8864 104.5042 -131.9466 -133.2929 -17.9023 105.6469 -178.7502 58.9122 -66.4752 67.2655 -55.0721 179.5404 -54.3922 -176.7298 57.8827 -79.0179 158.0595 34.0669 42.2357 -80.6869 155.3205 168.7509 45.8283 -78.1643 -177.558 64.8539 -60.8468 -52.9704 -170.5585 63.7409 69.705 -47.8831 -173.5837 -7.0399 107.4966 -128.7009 107.777 -137.6865 -13.884 -127.1063 -12.5697 111.2327 175.6752 -3.3303 -1.1607 179.8338 -175.2713 4.1611 1.9019 -178.6658 -0.8342 178.7945 178.1803 -2.191 -0.6394 -179.946 179.9372 0.6305 178.9318 2.0483 -0.697 -177.5805 -178.1362 -1.2919 1.1671 178.0114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 309 336 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 56 56 56 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= 27966 NPrTT= 141422 LenC2= 22729 LenP2D= 68148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 360 RedAO= T EigKep= 5.84D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Using GEDIIS/GDIIS optimizer. local minimum Step number 76 out of a maximum of 309 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00235 0.00362 0.00428 0.00473 0.00534 0.00590 0.00796 0.00921 0.01078 0.01159 0.01250 0.01358 0.01463 0.01598 0.01695 0.01792 0.01866 0.01934 0.02038 0.02052 0.02092 0.02101 0.02147 0.02174 0.02205 0.02319 0.02762 0.02823 0.03288 0.03464 0.03665 0.03935 0.04439 0.04494 0.04582 0.04998 0.05010 0.05131 0.05367 0.05506 0.05535 0.05759 0.05928 0.05966 0.06075 0.06197 0.06406 0.06584 0.06904 0.07361 0.07861 0.07958 0.08135 0.08317 0.08771 0.09476 0.09948 0.11177 0.11415 0.11880 0.12206 0.12905 0.13426 0.13987 0.14227 0.14464 0.14665 0.14981 0.15267 0.15576 0.15883 0.15909 0.15931 0.16001 0.16015 0.16053 0.16187 0.16406 0.16414 0.16817 0.17107 0.17580 0.17906 0.18800 0.19133 0.19873 0.20274 0.20629 0.21631 0.21666 0.21985 0.22882 0.22982 0.23494 0.24371 0.24756 0.24863 0.25626 0.25806 0.26270 0.26922 0.27517 0.27847 0.29014 0.29801 0.30014 0.31451 0.31630 0.31756 0.31887 0.32147 0.32318 0.32494 0.32534 0.32718 0.32853 0.33015 0.33095 0.33302 0.33473 0.33664 0.33883 0.34898 0.34979 0.34990 0.35061 0.35361 0.36096 0.36662 0.38080 0.39042 0.39876 0.40634 0.40811 0.41042 0.41187 0.41631 0.41761 0.42136 0.42633 0.42968 0.43310 0.44089 0.44319 0.44634 0.44915 0.45371 0.45599 0.45920 0.47543 0.47930 0.48370 0.49761 0.50240 0.50435 0.50614 0.50782 0.69213 0.97833 1.05800 1.65501 RFO step: Lambda=-1.93585726D-08. 1 2 0.00091378 0.00000035 0.00000019 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 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 3.28401 3.20123 3.24684 3.00775 2.83280 2.76591 2.79608 2.76090 2.72274 2.75921 1.88549 2.76287 2.78379 2.79146 1.88040 2.80456 1.87673 1.87430 1.88410 2.79968 1.89896 2.77010 1.88376 2.63619 1.91894 1.91905 2.90744 2.94523 2.08677 2.89599 2.08249 2.90724 2.09230 2.08824 2.10552 2.09610 2.92911 2.08802 2.09662 2.91503 2.08020 2.91837 2.08807 2.92106 2.09658 2.66790 2.66200 2.09826 2.08450 2.66325 2.06999 2.65952 2.06798 2.69476 2.07193 2.69679 2.07149 1.77994 1.84355 1.97639 1.70532 2.03801 2.07870 1.92082 2.04564 2.02561 1.91071 1.96904 1.85951 1.89176 1.99035 1.93850 1.90460 1.83444 2.11060 2.10901 2.06170 1.85063 1.94395 1.91011 1.79747 1.99340 1.96361 1.82842 1.95787 1.84991 1.96377 1.94248 1.91693 1.99542 1.90739 1.93170 1.81915 1.90499 1.90033 1.93302 1.86419 1.90143 1.89930 1.89599 1.97020 1.86948 1.91423 1.92633 1.90053 1.94409 1.90863 2.01613 1.82774 1.92824 1.91461 1.88827 1.88465 1.84916 1.89912 1.83681 2.01868 1.94968 1.90041 1.91160 1.92003 1.80851 2.04109 1.86881 1.89871 1.87915 1.88605 1.91657 1.93167 1.91583 1.93354 2.13536 2.03671 2.11004 1.91511 1.93332 1.85966 1.91516 1.93014 1.90993 2.08294 2.10289 2.09709 2.08881 2.08553 2.10885 2.10997 2.08370 2.08937 2.10657 2.08625 2.09036 2.10952 2.10580 2.06787 2.56671 -1.94254 0.36208 1.84260 -0.03984 -2.27679 1.16397 2.99304 -1.08145 -0.34109 1.79428 -2.39689 -2.08425 -0.01860 2.11456 3.10437 1.16143 -1.02089 -1.55960 2.67939 0.52804 0.64231 -2.54887 -1.22736 3.02497 0.93230 3.06971 1.00973 -1.09423 1.28506 -2.89027 -0.86513 -1.40468 0.77649 2.81095 -1.33577 0.93061 2.95802 2.80486 -1.39124 0.71963 0.72505 -1.39212 2.81517 0.02702 -3.11335 3.10166 -0.03871 -1.49328 2.65839 0.49832 0.55050 -1.58101 2.54210 2.68515 0.55364 -1.60644 -0.66536 1.41591 -2.83927 -2.64189 -0.56062 1.46739 1.48675 -2.71517 -0.68717 1.18889 -3.02540 -0.91912 -3.03781 -0.96891 1.13736 -0.86361 1.20529 -2.97162 2.50529 -1.69034 0.41594 0.36523 2.45279 -1.72412 -1.66603 0.42152 2.52780 3.08565 0.98040 -1.20641 1.02557 -1.07968 3.01670 -1.02639 -3.13164 0.96474 -1.14669 2.93767 0.80344 0.93129 -1.26753 2.88143 -3.14001 0.94435 -1.18988 -2.99093 1.23443 -0.90522 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-0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00025 -0.00024 -0.00018 -0.00124 -0.00111 -0.00117 -0.00012 0.00000 -0.00012 -0.00019 -0.00014 -0.00017 0.00021 0.00024 0.00021 0.00005 0.00005 0.00005 -0.00047 -0.00053 -0.00043 -0.00005 -0.00001 -0.00021 -0.00017 -0.00019 0.00011 0.00014 0.00011 0.00015 0.00014 0.00015 0.00027 0.00022 0.00026 0.00019 0.00016 0.00017 -0.00001 -0.00002 -0.00001 0.00005 0.00005 0.00004 -0.00011 -0.00008 0.00010 0.00013 0.00007 0.00001 0.00006 0.00005 0.00000 0.00004 0.00006 0.00000 0.00005 0.00016 0.00010 0.00013 0.00015 0.00009 0.00013 0.00016 0.00010 0.00013 0.00043 0.00037 0.00044 0.00046 0.00040 0.00047 0.00043 0.00038 0.00044 -0.00022 -0.00018 -0.00026 -0.00020 -0.00017 -0.00024 -0.00021 -0.00018 -0.00025 -0.00023 -0.00026 -0.00026 -0.00023 -0.00025 -0.00025 -0.00025 -0.00027 -0.00028 -0.00034 -0.00034 -0.00030 -0.00033 -0.00033 -0.00029 -0.00034 -0.00033 -0.00029 0.00014 0.00012 0.00017 0.00016 0.00013 0.00018 0.00011 0.00008 0.00013 -0.00007 -0.00006 -0.00007 -0.00005 -0.00004 -0.00005 -0.00010 -0.00009 -0.00010 0.00011 0.00009 0.00007 0.00005 -0.00008 -0.00009 -0.00004 -0.00005 -0.00003 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00005 0.00003 0.00006 0.00002 0.00005 3.28404 3.20124 3.24682 3.00774 2.83279 2.76583 2.79607 2.76095 2.72266 2.75921 1.88548 2.76293 2.78381 2.79144 1.88039 2.80453 1.87674 1.87430 1.88409 2.79969 1.89897 2.77008 1.88375 2.63619 1.91894 1.91905 2.90744 2.94525 2.08676 2.89599 2.08250 2.90725 2.09229 2.08824 2.10551 2.09610 2.92912 2.08802 2.09661 2.91504 2.08020 2.91838 2.08806 2.92104 2.09658 2.66791 2.66200 2.09826 2.08450 2.66325 2.07000 2.65953 2.06798 2.69476 2.07193 2.69679 2.07149 1.78009 1.84339 1.97643 1.70533 2.03786 2.07881 1.92081 2.04566 2.02566 1.91071 1.96902 1.85954 1.89173 1.99036 1.93855 1.90461 1.83447 2.11062 2.10901 2.06169 1.85064 1.94394 1.91011 1.79747 1.99339 1.96361 1.82840 1.95791 1.84991 1.96380 1.94247 1.91689 1.99542 1.90734 1.93171 1.81915 1.90499 1.90036 1.93303 1.86423 1.90147 1.89931 1.89596 1.97014 1.86943 1.91420 1.92634 1.90055 1.94411 1.90866 2.01612 1.82775 1.92823 1.91461 1.88828 1.88466 1.84918 1.89917 1.83677 2.01860 1.94970 1.90045 1.91164 1.92003 1.80854 2.04104 1.86880 1.89871 1.87916 1.88607 1.91660 1.93165 1.91581 1.93352 2.13537 2.03673 2.11000 1.91512 1.93333 1.85966 1.91515 1.93013 1.90994 2.08296 2.10289 2.09707 2.08882 2.08553 2.10883 2.10997 2.08370 2.08938 2.10658 2.08624 2.09036 2.10953 2.10579 2.06786 2.56646 -1.94278 0.36190 1.84136 -0.04095 -2.27796 1.16384 2.99305 -1.08157 -0.34127 1.79414 -2.39706 -2.08405 -0.01836 2.11477 3.10442 1.16148 -1.02084 -1.56007 2.67887 0.52761 0.64226 -2.54888 -1.22756 3.02479 0.93210 3.06983 1.00987 -1.09412 1.28521 -2.89013 -0.86498 -1.40440 0.77670 2.81121 -1.33558 0.93077 2.95819 2.80485 -1.39126 0.71961 0.72510 -1.39207 2.81521 0.02691 -3.11343 3.10176 -0.03858 -1.49321 2.65840 0.49837 0.55056 -1.58101 2.54214 2.68521 0.55364 -1.60639 -0.66520 1.41600 -2.83914 -2.64173 -0.56053 1.46752 1.48690 -2.71508 -0.68704 1.18932 -3.02503 -0.91868 -3.03735 -0.96851 1.13783 -0.86317 1.20566 -2.97118 2.50507 -1.69052 0.41568 0.36503 2.45262 -1.72436 -1.66625 0.42135 2.52755 3.08542 0.98015 -1.20667 1.02534 -1.07993 3.01644 -1.02664 -3.13191 0.96446 -1.14703 2.93734 0.80315 0.93096 -1.26786 2.88114 -3.14035 0.94402 -1.19017 -2.99079 1.23454 -0.90505 -0.79614 -2.85399 1.28960 1.32246 -0.73540 -2.87499 -0.85737 1.27069 -2.90389 1.19627 -2.95886 -0.85025 -2.95767 -0.82962 1.27899 3.10633 -0.01055 0.01633 -3.10055 -3.09453 0.04714 -0.00172 3.13994 -0.01898 3.14084 3.09798 -0.02538 -0.01043 3.13414 3.13109 -0.00753 -3.13328 0.00709 -0.00998 3.13039 -3.13507 0.00775 0.00354 -3.13683 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.003876 0.000914 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.947461e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 9 10 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 3 9 10 11 16 18 15 18 24 17 37 19 20 21 45 22 48 49 50 23 51 25 54 30 55 56 16 17 31 19 32 18 33 34 35 36 21 38 39 22 40 23 41 25 42 26 27 43 44 28 46 29 47 30 52 30 53 1.7378 1.694 1.7182 1.5916 1.4991 1.4637 1.4796 1.461 1.4408 1.4601 0.9978 1.462 1.4731 1.4772 0.9951 1.4841 0.9931 0.9918 0.997 1.4815 1.0049 1.4659 0.9968 1.395 1.0155 1.0155 1.5386 1.5586 1.1043 1.5325 1.102 1.5384 1.1072 1.1051 1.1142 1.1092 1.55 1.1049 1.1095 1.5426 1.1008 1.5443 1.105 1.5458 1.1095 1.4118 1.4087 1.1104 1.1031 1.4093 1.0954 1.4074 1.0943 1.426 1.0964 1.4271 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 3 3 3 9 9 10 16 1 18 17 19 21 22 1 1 23 25 30 30 55 3 3 3 16 16 17 2 2 2 15 15 19 5 5 5 15 15 18 2 2 2 4 4 17 6 6 6 16 16 35 6 6 6 21 21 38 7 7 7 20 20 22 8 8 8 21 21 23 12 12 12 22 22 25 4 4 26 13 13 13 23 23 43 24 24 28 24 24 29 26 26 30 27 27 30 14 14 28 1 1 1 1 1 1 2 3 4 5 6 7 8 9 10 12 13 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 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 9 10 11 10 11 11 18 15 24 37 20 45 48 49 50 51 54 55 56 56 16 17 31 17 31 31 15 19 32 19 32 32 15 18 33 18 33 33 4 17 34 17 34 34 16 35 36 35 36 36 21 38 39 38 39 39 20 22 40 22 40 40 21 23 41 23 41 41 22 25 42 25 42 42 26 27 27 23 43 44 43 44 44 28 46 46 29 47 47 30 52 52 30 53 53 28 29 29 101.9832 105.6277 113.239 97.7079 116.7696 119.1005 110.0548 117.2065 116.0586 109.4755 112.8174 106.5421 108.3896 114.0384 111.068 109.1257 105.1054 120.9286 120.8373 118.1268 106.0334 111.3802 109.441 102.9873 114.2133 112.5065 104.7606 112.1777 105.992 112.5158 111.2962 109.8319 114.3289 109.2852 110.678 104.2298 109.1481 108.8807 110.7542 106.81 108.944 108.8222 108.6321 112.8844 107.1133 109.6775 110.3707 108.8921 111.3883 109.3562 115.5158 104.722 110.4802 109.6993 108.1899 107.9822 105.9488 108.8118 105.2417 115.662 111.7086 108.8853 109.5266 110.0095 103.62 116.9458 107.0748 108.7882 107.6673 108.0625 109.8116 110.6763 109.7691 110.7835 122.3469 116.6949 120.8963 109.7275 110.771 106.5507 109.7307 110.5887 109.4311 119.3435 120.4867 120.1546 119.6798 119.4921 120.8281 120.8927 119.387 119.7121 120.6978 119.5334 119.7686 120.8667 120.6533 118.48 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 11 3 10 11 3 9 11 18 18 18 16 16 16 1 1 1 24 24 24 18 18 37 37 37 20 20 20 19 19 19 45 45 45 48 48 48 51 51 51 54 54 54 55 55 56 56 3 3 3 17 17 17 31 31 31 3 3 3 16 16 16 31 31 31 2 2 2 15 15 15 32 32 32 5 5 5 15 15 15 33 33 33 6 6 6 38 38 38 39 39 39 7 7 7 20 20 20 40 40 40 8 8 8 21 21 21 41 41 41 12 12 12 22 22 22 42 42 42 4 4 27 27 4 4 26 26 24 24 46 46 24 24 47 47 26 26 52 52 27 27 53 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 12 12 12 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 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 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 3 3 3 9 9 9 10 10 10 16 16 16 18 18 18 15 15 15 18 18 18 24 24 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 30 30 30 30 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 15 15 15 49 49 49 50 50 50 15 19 32 4 17 34 16 17 31 2 17 34 26 27 15 18 33 16 35 36 21 38 39 20 22 40 21 23 41 22 25 42 23 43 44 28 29 28 29 2 19 32 2 19 32 2 19 32 5 18 33 5 18 33 5 18 33 6 35 36 6 35 36 6 35 36 2 4 34 2 4 34 2 4 34 7 22 40 7 22 40 7 22 40 8 23 41 8 23 41 8 23 41 12 25 42 12 25 42 12 25 42 13 43 44 13 43 44 13 43 44 28 46 28 46 29 47 29 47 30 52 30 52 30 53 30 53 14 29 14 29 14 28 14 147.0615 -111.2995 20.7458 105.5732 -2.2827 -130.4505 66.6903 171.4888 -61.9625 -19.5428 102.8044 -137.3316 -119.4189 -1.0657 121.1554 177.8675 66.5449 -58.4928 -89.3586 153.518 30.2545 36.8019 -146.0395 -70.3224 173.3179 53.4166 175.8815 57.8535 -62.6947 73.6284 -165.6005 -49.5683 -80.482 44.4894 161.0553 -76.5341 53.3199 169.482 160.7069 -79.7124 41.2315 41.5422 -79.7626 161.2975 1.5481 -178.3819 177.7119 -2.2181 -85.5586 152.3146 28.5514 31.5415 -90.5853 145.6515 153.8478 31.721 -92.0422 -38.1223 81.1254 -162.6784 -151.3689 -32.1212 84.075 85.1843 -155.5681 -39.3718 68.1184 -173.3428 -52.6619 -174.0535 -55.5147 65.1662 -49.481 69.0578 -170.2613 143.5425 -96.8492 23.8314 20.926 140.5343 -98.7851 -95.4568 24.1515 144.8322 176.7948 56.1729 -69.122 58.7608 -61.8612 172.844 -58.8077 -179.4296 55.2755 -65.7005 168.3163 46.0339 53.3591 -72.6241 165.0935 -179.9093 54.1075 -68.1749 -171.3675 70.7274 -51.8651 -45.6244 -163.5295 73.878 75.765 -42.1401 -164.7326 -49.1196 72.8086 -166.3764 68.5438 -169.528 -48.713 -169.4566 -47.5284 73.2866 177.9732 -0.6098 0.9317 -177.6513 -177.2991 2.7056 -0.0966 179.9081 -1.0858 179.9583 177.502 -1.454 -0.596 179.5734 179.3992 -0.4314 -179.5235 0.4081 -0.5709 179.3607 -179.628 0.4403 0.2022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 429.1444609999998 AuxInfo=1/0/N:28,29,26,27,25,20,19,30,24,23,21,16,22,17,15,18,14,13,12,7,8,5,9,10,11,6,4,2,3,1/E:(1,2)(3,4)(23,24)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,25.1,30.4/rA:56P4OOOOOOOOOO1OONCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;;;s1;s1;s1;;;;s3;s2s15;s5s15;s2s4s17;s6s16;s6;s7s20;s8s21;s12s22;s4;s13s23;s24;s24;s26;s27;s14s28s29;s15;s16;s17;s18;s19;s19;s5;s20;s20;s21;s22;s23;s25;s25;s7;s26;s27;s8;s9;s10;s12;s28;s29;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2136840 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5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 -3.8650 1.3930 -0.6869 4.1654 -218.5954 -185.2904 -181.9192 1.1811 -7.1615 11.6614 -23.3271 9.9780 13.3491 1.1811 -7.1615 11.6614 -478.9570 -40.5918 -65.1294 15.5274 84.6267 -55.7197 -15.3200 35.5427 -17.7680 -12.7675 -15130.0834 -5237.9279 -1084.1195 53.6399 -747.7874 220.9885 245.3390 -49.9212 145.1131 -2960.7104 -2383.2494 -1069.5687 217.8542 -152.1427 -115.8391 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 429.1444609999998 AuxInfo=1/0/N:28,29,26,27,25,20,19,30,24,23,21,16,22,17,15,18,14,13,12,7,8,5,9,10,11,6,4,2,3,1/E:(1,2)(3,4)(23,24)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,25.1,30.4/rA:56P4OOOOOOOOOO1OONCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;;;s1;s1;s1;;;;s3;s2s15;s5s15;s2s4s17;s6s16;s6;s7s20;s8s21;s12s22;s4;s13s23;s24;s24;s26;s27;s14s28s29;s15;s16;s17;s18;s19;s19;s5;s20;s20;s21;s22;s23;s25;s25;s7;s26;s27;s8;s9;s10;s12;s28;s29;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1533494 0.0970532 0.0655635 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= 341 341 341 341 341 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 27966 NPrTT= 141422 LenC2= 22463 LenP2D= 66624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 360 RedAO= T EigKep= 5.34D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 326 326 326 327 327 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1921.16088161727 -1921.17843700224 -0.017555384966 -1921.72698706544 -0.548550063198 -1921.77005262347 -0.043065558029 -1921.88257698660 -0.112524363134 -1921.88688995893 -0.004312972327 -1921.88744982554 -0.000559866606 -1921.88761239570 -0.000162570169 -1921.88762906013 -0.000016664427 -1921.88768190665 -0.000052846516 -1921.88769102057 -0.000009113921 -1921.88768877277 0.000002247799 -1921.88769157552 -0.000002802753 -1921.88769164013 -0.000000064607 -1921.88769164150 -0.000000001367 -1921.88769164174 -0.000000000244 -1921.88769164173 0.000000000009 -1921.88769164 17 1.915880895862e+03 -1.170668982148e+04 4.275084998887e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 411782 IEndB= 411782 NGot= 402653184 MDV= 402388003 LenX= 402388003 LenY= 402257962 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.52060830e+00 5.48037182e-01 -2.70229301e-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 49 50 51 52 53 54 55 56 15 8 8 8 8 8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019089741 -0.035611884 -0.068323574 0.007511901 0.001561294 -0.027178706 -0.013760138 -0.014529545 0.001279040 0.008495345 0.006291102 0.015141275 0.008357478 0.043462983 0.021045779 0.007714935 -0.001660011 -0.012396524 -0.010961461 -0.022070047 0.020403538 -0.003947940 -0.022233865 -0.020913249 0.023772269 -0.033322220 -0.018345412 0.003733813 0.022124152 -0.047918713 0.070046141 0.042461967 0.102769722 0.005971983 0.013582816 0.022611446 -0.022281967 0.018159107 0.005199957 0.009046437 -0.006660477 0.002374572 -0.023446496 -0.014134018 0.011185386 -0.002514622 -0.002821006 0.008044763 -0.010196709 0.009678298 -0.001988556 -0.006795452 -0.004580710 0.014383187 -0.005841865 0.002674734 -0.008387640 -0.006328730 -0.002622789 -0.006482440 0.000209479 0.009547395 0.009380567 0.004990478 0.017197491 0.005648232 0.005323289 -0.006437130 -0.002789612 0.002399094 0.002472096 0.010258504 -0.002059107 -0.002980070 -0.016843982 0.006902695 -0.002496324 -0.009129609 0.001021788 -0.000471400 -0.000041415 -0.005876323 0.003420515 -0.002201652 -0.006496009 0.003655017 0.001430068 -0.020681082 0.009938676 -0.008530736 -0.005086731 0.005626577 -0.004117648 -0.001719505 0.000148111 0.015444028 -0.004450253 -0.003380425 -0.007173297 0.004274253 0.002955460 0.002880310 0.002157475 -0.002372676 0.004006056 0.006673420 0.000457876 0.004925792 -0.012234990 -0.013227364 -0.024869311 -0.004553064 -0.005442593 0.006025381 -0.001430796 -0.001457560 0.003877817 0.001013051 -0.004541263 -0.012183131 0.008569682 0.005586685 0.002727585 -0.006950759 -0.005920107 -0.002423049 0.001536760 -0.005533567 -0.000419928 0.004687321 -0.004505374 -0.002237969 -0.001014218 -0.003372318 -0.005146869 -0.000690966 -0.000386415 0.000305009 0.002034536 -0.000594888 0.002427546 0.003671983 0.002388473 -0.001777828 0.004157111 0.004178627 0.010322682 0.004700027 -0.008704004 0.004508513 -0.000192208 -0.000311561 0.001240861 -0.002085839 -0.000139901 -0.003669338 -0.003940867 0.001990731 0.002862700 0.001182540 -0.000613585 0.001108204 -0.000811028 -0.002517015 -0.006553364 -0.004716421 0.006091927 0.008225031 0.102769722 0.015871122 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1921.97431013142 -1921.97432544414 -0.000015312722 -1921.97432442814 0.000001016002 -1921.97432593332 -0.000001505182 -1921.97432593785 -0.000000004528 -1921.97432595265 -0.000000014799 -1921.97432595394 -0.000000001290 -1921.97432595402 -0.000000000082 -1921.97432595 8 1.913782182045e+03 -1.151491464481e+04 4.180482167390e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 411782 IEndB= 411782 NGot= 402653184 MDV= 402388003 LenX= 402388003 LenY= 402257962 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.552024 -18.825049 -18.820313 -18.820306 -18.818260 -18.818020 -18.797232 -18.778730 -18.775467 -18.769924 -18.758702 -18.754269 -18.737228 -14.019161 -10.032593 -10.004551 -10.004361 -9.986065 -9.968551 -9.964926 -9.963697 -9.949355 -9.949344 -9.948222 -9.947507 -9.927128 -9.920541 -9.920142 -9.916743 -9.916438 -6.520152 -4.736656 -4.736507 -4.735901 -1.023421 -1.010268 -0.985429 -0.969806 -0.959006 -0.955753 -0.948364 -0.939525 -0.928465 -0.915953 -0.908225 -0.898646 -0.852784 -0.778028 -0.754604 -0.728091 -0.700649 -0.692703 -0.678274 -0.664796 -0.643191 -0.618054 -0.604676 -0.583593 -0.572707 -0.570122 -0.557790 -0.548966 -0.533652 -0.526648 -0.523259 -0.504035 -0.499777 -0.488719 -0.486108 -0.471446 -0.467529 -0.465738 -0.458704 -0.445913 -0.439868 -0.432471 -0.428607 -0.424250 -0.418859 -0.413786 -0.410849 -0.402619 -0.392609 -0.389977 -0.387194 -0.381592 -0.377034 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2.934541 2.934675 2.959098 2.928168 2.917807 2.948165 2.841900 2.792983 2.919729 2.885503 3.050736 2.967487 3.037763 2.955716 2.838791 2.922548 2.772429 2.974567 2.833075 2.912975 2.793793 2.803499 2.971288 2.698696 2.838197 3.072941 2.971723 2.960573 3.018851 2.927409 2.892899 2.855141 2.997393 3.012663 3.210351 3.039593 2.993604 3.118321 3.971381 3.661857 3.380700 3.266977 3.272875 3.392166 3.125361 4.536633 4.725315 4.843381 4.857831 4.962005 4.991091 5.244468 5.087896 5.048388 5.299071 5.488567 11.463198 11.476742 11.568421 25.348963 57.408157 57.413191 57.417572 57.406050 57.406562 57.407659 57.403764 57.408238 57.385492 57.388681 57.391709 57.387835 57.384872 57.376930 57.397588 57.382337 80.070963 105.856139 105.851911 105.852880 105.846697 105.851417 105.848835 105.846148 105.843944 105.843465 105.845315 105.839947 105.840129 431.368238 1.913782182045D+03 PT87056.900S 2017-10-31T23:20:04.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 0.74217 1.22744 0.95215 1.02930 1.03270 0.12668 1.83008 1.83098 1.83330 0.16582 0.16514 0.16442 0.56059 0.57524 0.59980 0.26051 0.21745 0.18947 1.13232 0.85938 0.94270 0.89296 1.29159 0.95394 1.20145 0.47067 0.12406 0.36191 1.13227 0.85941 0.92727 0.94775 1.02101 1.18893 1.26127 0.26954 0.45679 0.45298 1.13226 0.85936 0.93678 0.90965 1.01127 1.28095 1.16996 0.19250 0.44255 0.34827 1.13227 0.85950 0.93141 0.92347 1.05941 1.25366 1.15652 0.29847 0.49294 0.43142 1.13230 0.85945 0.93815 0.89950 1.26622 1.04508 1.13239 0.42281 0.21315 0.36063 1.13228 0.85951 0.94128 0.90703 1.28178 1.03446 1.14738 0.48311 0.25498 0.39067 1.13228 0.85953 0.94164 0.90108 1.12996 1.24353 1.09199 0.34074 0.47190 0.31855 1.13222 0.85962 0.92819 0.94213 1.23984 1.14305 1.10780 0.52412 0.42853 0.38178 1.13220 0.85964 0.92318 0.93583 1.25755 1.11971 1.11927 0.53593 0.37609 0.44268 1.13246 0.85924 0.94569 0.99873 1.19497 1.14758 1.08091 0.46851 0.45610 0.38356 1.13228 0.85953 0.93527 0.92551 1.33972 1.03259 1.09014 0.52601 0.26158 0.37939 1.13227 0.85958 0.93908 0.89680 1.24606 1.15814 1.06285 0.45050 0.42029 0.27503 1.15921 0.83112 0.82808 0.80490 0.93472 1.15739 1.01798 0.18501 0.48353 0.23643 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0.90805 0.80371 0.92823 0.07872 0.21623 0.17731 1.17429 0.81402 0.74420 0.53610 0.90528 0.82231 0.91988 0.12121 0.22218 0.13802 1.17430 0.81410 0.74558 0.52590 0.91492 0.82724 0.90595 0.12526 0.25484 0.08775 1.17441 0.81404 0.76737 0.32788 0.84132 0.80269 0.92417 -0.03001 0.12991 -0.15748 0.51350 0.22517 0.50088 0.20360 0.50778 0.21020 0.51444 0.20984 0.51786 0.28383 0.50925 0.21493 0.43295 0.12943 0.51552 0.26782 0.51490 0.25158 0.50652 0.21571 0.50954 0.24096 0.51123 0.22606 0.51882 0.27817 0.51444 0.24427 0.48859 0.16817 0.51161 0.19037 0.51416 0.22923 0.48640 0.15847 0.45882 0.12768 0.45567 0.12377 0.47293 0.14280 0.51740 0.24129 0.51781 0.24827 0.48042 0.16302 0.49669 0.19194 0.50673 0.22134 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 49 50 51 52 53 54 55 56 P O O O O O O O O O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 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0.81395 0.76249 0.55042 0.77970 0.85231 0.85007 0.05964 0.08425 0.11934 1.17437 0.81412 0.74110 0.63386 0.84852 0.89087 0.86230 0.08970 0.11106 0.11273 1.17445 0.81407 0.74794 0.61176 0.87018 0.80186 0.90603 0.14950 0.12546 0.17958 1.17445 0.81405 0.74373 0.54751 0.85015 0.77457 0.92221 0.02302 0.04847 0.19550 1.17446 0.81395 0.74284 0.58162 0.91160 0.85873 0.77465 0.17201 0.04950 0.06732 1.17446 0.81401 0.74169 0.57930 0.86323 0.86936 0.80990 0.07531 0.06666 0.18650 1.17440 0.81405 0.76499 0.32127 0.82862 0.81511 0.90181 0.08446 0.00886 -0.07982 1.17440 0.81414 0.74028 0.63507 0.87913 0.93454 0.77492 0.12855 0.18763 0.07790 1.17435 0.81409 0.75023 0.53850 0.84099 0.88347 0.90645 0.16901 0.15729 0.07679 1.17437 0.81409 0.75081 0.55150 0.83430 0.84575 0.94238 0.15453 0.11671 0.18667 1.17431 0.81414 0.74211 0.55996 0.84849 0.86066 0.92296 0.19031 0.14721 0.15516 1.17432 0.81418 0.74578 0.53695 0.85572 0.87938 0.89535 0.22142 0.21682 0.04567 1.17444 0.81413 0.76882 0.31477 0.80658 0.82944 0.92100 0.07135 0.00474 -0.21128 0.51190 0.19443 0.50809 0.20365 0.50989 0.22101 0.51235 0.23193 0.51162 0.28950 0.50956 0.25492 0.46483 0.13575 0.51475 0.26623 0.51293 0.26749 0.51593 0.21970 0.51064 0.20830 0.51146 0.25004 0.51437 0.27271 0.51269 0.26110 0.48123 0.16591 0.51144 0.20774 0.51180 0.23545 0.48678 0.16901 0.46301 0.11918 0.45550 0.12225 0.46239 0.13284 0.51441 0.26212 0.51425 0.26124 0.47800 0.17344 0.49511 0.19583 0.49484 0.19561 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 49 50 51 52 53 54 55 56 P O O O O O O O O O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 1.402464 -0.236746 -0.497631 -0.357239 -0.489442 -0.264305 -0.442558 -0.454893 -0.667380 -0.688259 -0.627045 -0.525784 -0.431456 -0.696892 -0.143391 -0.114109 -0.173722 -0.046729 -0.278635 -0.380841 -0.093659 -0.146677 -0.180423 0.366240 -0.346550 -0.311164 -0.371091 -0.415309 -0.385581 0.505986 0.293671 0.288257 0.269104 0.255721 0.198877 0.235516 0.399417 0.219015 0.219580 0.264369 0.281053 0.238499 0.212922 0.226209 0.352860 0.280820 0.252747 0.344212 0.417810 0.422258 0.404773 0.223465 0.224517 0.348551 0.309053 0.309548 0.00000 3.77463814e-01 2.24109968e+00 -1.48138602e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9594 5.6963 -3.7653 6.8954 -214.8489 -169.5492 -179.0436 -21.5062 10.4771 -0.2629 -27.0350 18.2647 8.7703 -21.5062 10.4771 -0.2629 -48.2428 150.7167 -87.2069 -99.0424 158.6017 -168.3675 -25.7126 65.6102 -86.8248 -1.7282 -12685.6367 -6782.9008 -1261.6579 -312.4657 -316.5361 -950.5585 733.6411 92.6539 596.1588 -2676.6255 -2043.7656 -1411.7013 40.6698 341.7677 -231.3784 0 -1921.974326 9.811E-9 7.625E-6 -20.099846,13.5793309,6.5205151,-15.9893357,7.7894548,-0.195427 C01[X(C16H26N1O12P1)] 0.3774638 2.2410997 -1.481386 @ 0.000006076 0.000000031 0.000016105 0.000002422 0.000010218 0.000008814 -0.000010860 0.000014142 0.000004524 -0.000001338 0.000006116 0.000005784 -0.000004024 0.000005289 0.000001317 0.000007400 -0.000001189 0.000002809 0.000003447 0.000007854 -0.000003387 -0.000003346 -0.000000282 -0.000004308 0.000032676 0.000017326 0.000041792 -0.000008920 -0.000000183 0.000015993 0.000002056 -0.000007288 -0.000007502 0.000010690 0.000012854 0.000005557 -0.000003377 -0.000008674 -0.000004808 0.000003466 0.000002883 -0.000009530 -0.000004190 -0.000002886 -0.000004910 0.000005940 0.000005323 0.000012896 -0.000011702 0.000005101 0.000006162 0.000007753 -0.000016987 -0.000014150 0.000001971 0.000003259 0.000007682 -0.000005037 0.000005734 -0.000008407 -0.000005803 -0.000008668 0.000010008 -0.000002455 0.000006407 0.000003104 -0.000011468 -0.000008038 -0.000021583 0.000003768 -0.000009749 -0.000001104 0.000003880 -0.000002290 -0.000011889 -0.000004708 -0.000002448 -0.000006641 -0.000004015 0.000006106 -0.000002283 -0.000001247 -0.000001809 -0.000002848 -0.000003565 -0.000002410 -0.000004828 0.000003842 -0.000005004 -0.000012252 -0.000001116 0.000002263 0.000008150 0.000001960 -0.000005957 0.000004753 -0.000001827 -0.000001116 0.000002082 0.000004182 0.000002684 0.000003150 0.000002821 -0.000001144 0.000005219 -0.000003408 0.000000236 0.000001904 -0.000002994 0.000003614 0.000006494 0.000005158 -0.000001059 0.000002957 0.000001534 -0.000002718 0.000004423 -0.000000304 0.000000428 0.000004138 -0.000000612 0.000001261 -0.000007075 0.000002994 -0.000003223 0.000001060 0.000002738 -0.000003049 -0.000003157 -0.000001578 -0.000001720 -0.000004057 -0.000000796 0.000001054 0.000000951 0.000001776 -0.000001307 -0.000002146 -0.000005669 -0.000000361 -0.000005219 0.000002600 -0.000004589 -0.000005744 -0.000019826 -0.000012118 -0.000007483 0.000006683 0.000001646 -0.000004538 -0.000003992 0.000000074 0.000006053 0.000006429 -0.000003632 -0.000005681 -0.000001995 0.000001049 -0.000008047 -0.000005588 0.000003943 -0.000002729 0.000002711 -0.000003246 -0.000009101 -0.000001214 -0.000003750 -0.000008474 429.1444609999998 AuxInfo=1/0/N:28,29,26,27,25,20,19,30,24,23,21,16,22,17,15,18,14,13,12,7,8,5,9,10,11,6,4,2,3,1/E:(1,2)(3,4)(23,24)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,25.1,30.4/rA:56P4OOOOOOOOOO1OONCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;;;s1;s1;s1;;;;s3;s2s15;s5s15;s2s4s17;s6s16;s6;s7s20;s8s21;s12s22;s4;s13s23;s24;s24;s26;s27;s14s28s29;s15;s16;s17;s18;s19;s19;s5;s20;s20;s21;s22;s23;s25;s25;s7;s26;s27;s8;s9;s10;s12;s28;s29;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000196384 EM64L-G09RevD.01 31-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C16H26NO12P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 429.1444609999998 0 1 AuxInfo=1/0/N:28,29,26,27,25,20,19,30,24,23,21,16,22,17,15,18,14,13,12,7,8,5,9,10,11,6,4,2,3,1/E:(1,2)(3,4)(23,24)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,25.1,30.4/rA:56P4OOOOOOOOOO1OONCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;;;s1;s1;s1;;;;s3;s2s15;s5s15;s2s4s17;s6s16;s6;s7s20;s8s21;s12s22;s4;s13s23;s24;s24;s26;s27;s14s28s29;s15;s16;s17;s18;s19;s19;s5;s20;s20;s21;s22;s23;s25;s25;s7;s26;s27;s8;s9;s10;s12;s28;s29;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26251.inp" -scrdir="/scratch/" chk=000196384-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000196384 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 31 16 16 16 16 16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000283 0.000076 0.071550 0.023118 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.140077e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3498.6760236153 360 836 360 120 120 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 56 56 56 1.00e+00 60 F C16H26NO12P 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 0 0 0 0 0 0 0 0 429.1444609999998 AuxInfo=1/0/N:28,29,26,27,25,20,19,30,24,23,21,16,22,17,15,18,14,13,12,7,8,5,9,10,11,6,4,2,3,1/E:(1,2)(3,4)(23,24)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,25.1,30.4/rA:56P4OOOOOOOOOO1OONCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;;;s1;s1;s1;;;;s3;s2s15;s5s15;s2s4s17;s6s16;s6;s7s20;s8s21;s12s22;s4;s13s23;s24;s24;s26;s27;s14s28s29;s15;s16;s17;s18;s19;s19;s5;s20;s20;s21;s22;s23;s25;s25;s7;s26;s27;s8;s9;s10;s12;s28;s29;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1533494 0.0970532 0.0655635 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= 27966 NPrTT= 141422 LenC2= 22463 LenP2D= 66624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 360 RedAO= T EigKep= 5.34D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 324 328 328 328 329 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1921.24812277134 -1921.08021523876 0.167907532585 -1921.58054070828 -0.500325469518 -1919.30195938007 2.278581328211 -1921.80888392097 -2.506924540909 -1921.96473034346 -0.155846422482 -1921.97144625147 -0.006715908011 -1921.97426706076 -0.002820809291 -1921.97469382374 -0.000426762984 -1921.97473383796 -0.000040014218 -1921.97432587008 0.000407967883 -1921.97432475723 0.000001112844 -1921.97432720504 -0.000002447810 -1921.97433342832 -0.000006223282 -1921.97433444757 -0.000001019243 -1921.97433446503 -0.000000017462 -1921.97433446694 -0.000000001913 -1921.97433446697 -0.000000000031 -1921.97433446701 -0.000000000034 -1921.97433447 19 1.913781995636e+03 -1.151491423596e+04 4.180481882240e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 412378 IEndB= 412378 NGot= 402653184 MDV= 402387407 LenX= 402387407 LenY= 402257366 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 402652260 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 171 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.88D-14 1.00D-09 XBig12= 3.46D+02 9.11D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.88D-14 1.00D-09 XBig12= 1.03D+02 1.60D+00. 168 vectors produced by pass 2 Test12= 2.88D-14 1.00D-09 XBig12= 4.41D-01 6.24D-02. 168 vectors produced by pass 3 Test12= 2.88D-14 1.00D-09 XBig12= 1.63D-04 1.57D-03. 124 vectors produced by pass 4 Test12= 2.88D-14 1.00D-09 XBig12= 2.32D-08 9.80D-06. 8 vectors produced by pass 5 Test12= 2.88D-14 1.00D-09 XBig12= 1.67D-12 8.28D-08. 3 vectors produced by pass 6 Test12= 2.88D-14 1.00D-09 XBig12= 1.10D-15 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 807 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.876 -29.360 271.431 1.086 -4.659 205.610 382.136 -64.988 430.695 10.625 -20.488 443.856 (Enter /mnt/data/applications/G09/g09/l716.exe) PT18878.200S Wed Nov 1 00:39:13 2017 -76.55203 -18.82505 -18.82033 -18.82031 -18.81827 -18.81802 -18.79723 -18.77872 -18.77546 -18.76993 -18.75869 -18.75427 -18.73723 -14.01916 -10.03259 -10.00456 -10.00437 -9.98608 -9.96857 -9.96494 -9.96370 -9.94935 -9.94934 -9.94821 -9.94750 -9.92712 -9.92055 -9.92016 -9.91675 -9.91645 -6.52016 -4.73666 -4.73651 -4.73591 -1.02342 -1.01027 -0.98543 -0.96981 -0.95901 -0.95576 -0.94836 -0.93952 -0.92846 -0.91595 -0.90822 -0.89864 -0.85279 -0.77803 -0.75461 -0.72809 -0.70064 -0.69271 -0.67827 -0.66480 -0.64319 -0.61805 -0.60468 -0.58360 -0.57271 -0.57013 -0.55779 -0.54896 -0.53365 -0.52665 -0.52326 -0.50404 -0.49978 -0.48872 -0.48611 -0.47144 -0.46753 -0.46574 -0.45870 -0.44591 -0.43987 -0.43247 -0.42861 -0.42425 -0.41886 -0.41379 -0.41085 -0.40262 -0.39261 -0.38998 -0.38720 -0.38159 -0.37703 -0.37342 -0.37006 -0.36169 -0.35809 -0.35409 -0.34625 -0.34318 -0.34153 -0.33769 -0.33246 -0.32864 -0.31685 -0.31146 -0.30850 -0.30182 -0.29899 -0.29301 -0.28940 -0.28868 -0.27807 -0.27377 -0.26839 -0.26459 -0.26082 -0.25844 -0.24685 -0.24220 -0.23981 -0.22970 -0.22783 -0.20698 -0.19760 -0.18110 -0.08405 -0.05249 -0.02926 -0.01076 -0.00925 0.00160 0.01438 0.02000 0.02961 0.03330 0.04241 0.04735 0.05421 0.05726 0.06627 0.07823 0.08272 0.08642 0.09245 0.09468 0.09670 0.10006 0.10052 0.10511 0.10636 0.11150 0.11894 0.12439 0.13049 0.13307 0.13502 0.13918 0.14202 0.14462 0.14587 0.15084 0.15542 0.15907 0.16066 0.17290 0.17592 0.18126 0.18981 0.19099 0.19922 0.20412 0.21021 0.21326 0.21792 0.22013 0.22333 0.22878 0.23534 0.23928 0.24794 0.25535 0.26841 0.27612 0.28651 0.29047 0.29764 0.29839 0.30652 0.31409 0.31827 0.32491 0.32769 0.33687 0.34165 0.34330 0.34682 0.34768 0.35850 0.35958 0.36297 0.36848 0.37324 0.37650 0.38186 0.39255 0.39714 0.40192 0.40762 0.41035 0.41892 0.42250 0.42327 0.42705 0.43100 0.43460 0.44019 0.44157 0.44791 0.45886 0.46234 0.46796 0.47322 0.48202 0.49134 0.49459 0.50382 0.50754 0.51583 0.51943 0.54144 0.56394 0.57451 0.57924 0.58691 0.59638 0.59813 0.60842 0.61949 0.62368 0.63285 0.63719 0.64407 0.64544 0.65231 0.66700 0.67493 0.68860 0.69436 0.70858 0.71683 0.72819 0.72976 0.74929 0.76452 0.77173 0.78728 0.79100 0.79937 0.80249 0.81142 0.81303 0.83110 0.83779 0.85462 0.85879 0.86830 0.87152 0.88441 0.89392 0.89537 0.89932 0.91096 0.92075 0.92475 0.93232 0.93607 0.93993 0.94699 0.95544 0.96903 0.97390 0.97958 0.98555 0.99429 1.00925 1.01191 1.01317 1.02622 1.04486 1.06030 1.07679 1.07824 1.08267 1.08836 1.09710 1.10498 1.12030 1.12404 1.13007 1.14585 1.15568 1.16223 1.18491 1.19130 1.19926 1.21630 1.23973 1.24440 1.26135 1.26726 1.27885 1.29651 1.34815 1.37673 1.38096 1.41380 1.41522 1.44717 1.47765 1.48713 1.50320 1.57112 1.62363 1.67923 1.69603 1.74221 1.76352 1.77900 1.78970 1.83234 1.88349 4.58394 4.61267 4.68955 6.15117 22.27603 22.39904 22.42989 22.49165 22.51328 22.53775 22.55304 22.56984 22.59495 22.60090 22.61395 22.62727 22.63774 22.65857 22.69144 22.76132 31.48210 41.37246 41.42714 41.43675 41.48113 41.48369 41.50916 41.51116 41.52737 41.54438 41.55050 41.56079 41.58449 166.48765 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 49 50 51 52 53 54 55 56 P O O O O O O O O O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 1.402480 -0.236721 -0.497692 -0.357158 -0.489485 -0.264398 -0.442545 -0.454907 -0.667348 -0.688275 -0.627089 -0.525844 -0.431499 -0.696865 -0.143263 -0.114529 -0.173678 -0.046632 -0.278372 -0.380753 -0.093889 -0.146460 -0.180255 0.365859 -0.346477 -0.310991 -0.371040 -0.415251 -0.385589 0.505908 0.293670 0.288343 0.269136 0.255676 0.198884 0.235512 0.399422 0.219014 0.219575 0.264326 0.281009 0.238407 0.212923 0.226167 0.352869 0.280838 0.252763 0.344208 0.417820 0.422241 0.404796 0.223466 0.224531 0.348559 0.309053 0.309548 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 P O O O O O O O O O O O O N C C C C C C C C C C C C C C C C 1.402480 -0.236721 -0.497692 -0.357158 -0.090063 -0.264398 -0.089676 -0.110699 -0.249528 -0.266034 -0.627089 -0.121048 -0.082940 -0.078264 0.150407 0.173815 0.095458 0.209044 0.156025 0.057836 0.170438 0.134549 0.058152 0.365859 0.092613 -0.030153 -0.118277 -0.191785 -0.161058 0.505908 0.00000 6.77940801e-01 2.42389690e+00 -1.01283461e+00 2.63875594e+02 -2.93599646e+01 2.71430844e+02 1.08610531e+00 -4.65886573e+00 2.05610442e+02 -11.7440 -6.9283 -2.9577 -0.0016 -0.0012 -0.0009 8.8932 19.6065 26.9135 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1.4257 19.3342 26.8006 36.0285 43.6941 46.4779 54.2840 59.1614 81.1274 89.5295 92.5600 106.4235 119.6026 125.5308 135.3461 147.1808 149.7647 162.8863 178.2482 189.1772 201.6118 212.1366 238.9815 242.3547 247.4287 262.1181 268.9851 274.2444 286.9661 310.4062 328.8139 339.3393 343.0580 347.3254 360.0090 363.1001 369.3099 377.5391 391.8018 403.1833 407.1435 415.1438 430.2554 438.9970 484.7539 495.5410 502.3555 509.5696 515.4170 529.1161 543.3836 548.1068 589.6851 594.3209 600.5635 635.6091 647.0022 664.5069 682.8370 706.0373 725.9469 740.4301 751.6087 767.5558 782.3220 803.3569 808.6044 824.4768 829.0839 830.7988 858.3009 866.7016 892.9574 928.5188 932.5852 936.5044 940.0129 946.6717 964.9490 967.8024 981.0421 987.4298 993.1080 996.1825 1003.3711 1019.5450 1026.8872 1038.1453 1046.2984 1054.8670 1061.8098 1069.6475 1076.8287 1093.1724 1098.8597 1107.0398 1127.4099 1128.8782 1166.8045 1169.9398 1185.7736 1190.9663 1204.9508 1220.5437 1228.1912 1237.2746 1242.4015 1244.1863 1254.6764 1273.5550 1294.2843 1295.4256 1307.4880 1315.9457 1318.4408 1320.9025 1327.8597 1334.5753 1336.9088 1340.2013 1361.8820 1372.4872 1382.2990 1386.6322 1387.4840 1404.8100 1413.8497 1418.8996 1438.0661 1464.2014 1469.0991 1469.6781 1507.3797 1590.3199 1631.5868 1647.5832 2923.5516 2966.1579 2975.2283 2993.7654 2998.3329 3020.3734 3036.3412 3049.8902 3050.9936 3058.2316 3075.7691 3082.9029 3092.3904 3127.9501 3133.4405 3153.4890 3166.8244 3289.9065 3460.5356 3473.3470 3505.9662 3506.8883 3529.8351 3568.8828 3585.0885 3708.0526 6.1451 6.4015 6.5585 4.6689 4.6831 7.8872 6.9600 6.8647 5.6148 6.8055 5.6796 6.2619 5.7406 4.7268 5.5046 3.8025 5.0559 4.5968 4.7726 4.4038 3.6320 4.3126 5.4998 4.8423 5.4782 4.9165 4.4240 3.9187 2.6533 4.4208 3.5733 3.4787 4.5865 4.8280 1.9959 1.0805 2.1045 4.2825 4.0197 1.2512 4.0993 2.8428 4.3856 2.8404 1.2518 3.5423 2.8313 2.9484 1.2367 1.5006 3.0763 3.6278 1.7371 2.5783 3.5651 6.7505 6.5057 3.3974 5.5932 3.4280 4.5165 6.6118 1.4160 10.0704 4.5185 3.0682 1.2951 1.8616 3.1627 4.6271 3.6741 4.1107 4.7111 2.8707 1.5207 3.9774 2.7137 1.3463 4.9077 4.1662 2.0682 2.1001 3.0142 2.8376 3.8756 1.4381 2.5876 2.2940 3.2968 2.1493 3.0273 2.3837 1.8009 2.6638 2.8971 2.1099 1.2471 2.5269 1.9516 1.1996 1.2554 1.4735 1.1746 1.3914 1.2964 1.1832 1.2979 1.3484 1.2572 1.2074 1.2945 1.3300 1.3712 1.1972 2.4639 1.2137 1.3156 1.2590 1.3080 1.2590 1.2427 1.2927 1.2359 5.3775 1.2276 1.3328 1.6209 1.4691 3.4855 1.0812 1.0814 1.0811 2.9549 7.3249 2.7257 1.5266 1.0604 1.0677 1.0632 1.0846 1.0990 1.0849 1.0864 1.0876 1.0855 1.0987 1.0964 1.0876 1.0878 1.0885 1.0890 1.0963 1.0960 1.0690 1.0661 1.0643 1.0653 1.0650 1.0657 1.0451 1.0660 1.1040 0.0000 0.0014 0.0028 0.0036 0.0053 0.0100 0.0121 0.0142 0.0218 0.0321 0.0287 0.0418 0.0484 0.0439 0.0594 0.0485 0.0668 0.0719 0.0893 0.0929 0.0870 0.1143 0.1851 0.1676 0.1976 0.1990 0.1886 0.1736 0.1287 0.2510 0.2276 0.2360 0.3180 0.3432 0.1524 0.0839 0.1691 0.3596 0.3636 0.1198 0.4004 0.2887 0.4783 0.3225 0.1733 0.5125 0.4210 0.4511 0.1936 0.2475 0.5352 0.6421 0.3559 0.5366 0.7576 1.6068 1.6046 0.8839 1.5366 1.0068 1.4024 2.1357 0.4713 3.4956 1.6293 1.1667 0.4989 0.7456 1.2809 1.8817 1.5947 1.8193 2.2133 1.4582 0.7792 2.0553 1.4128 0.7109 2.6924 2.2991 1.1728 1.2064 1.7515 1.6591 2.2988 0.8807 1.6076 1.4567 2.1265 1.4091 2.0109 1.6069 1.2303 1.8756 2.0611 1.5235 0.9339 1.8973 1.5654 0.9674 1.0400 1.2314 1.0048 1.2212 1.1522 1.0672 1.1804 1.2298 1.1660 1.1538 1.2777 1.3150 1.3811 1.2215 2.5235 1.2477 1.3667 1.3212 1.3774 1.3324 1.3580 1.4347 1.3914 6.0919 1.3924 1.5497 1.9090 1.7427 4.2469 1.3658 1.3751 1.3758 3.9559 10.9149 4.2751 2.4416 5.3402 5.5345 5.5449 5.7273 5.8211 5.8310 5.9013 5.9604 5.9534 6.0545 6.1112 6.0905 6.1292 6.2750 6.2994 6.4236 6.4763 6.8167 7.5220 7.5652 7.7152 7.7173 7.8232 7.8427 8.0727 8.9438 1.6531 0.2783 1.2248 0.5968 0.6222 1.2962 0.1770 1.2572 2.7728 4.9916 13.7704 6.5317 7.9868 37.6828 7.8872 28.0193 6.4362 6.5112 32.3724 2.6061 33.2249 4.2252 43.5865 2.9519 19.2466 3.1141 6.5286 9.4597 62.2293 6.0885 5.2911 29.0699 6.4864 29.4187 108.7004 0.9399 266.5196 2.7264 21.3409 25.0975 10.8451 0.4578 4.3432 18.3166 172.1971 18.9401 31.7725 31.8586 224.8113 81.2369 17.1925 18.2151 55.1384 108.0206 18.8392 5.7675 32.6469 6.8555 36.2963 7.6126 7.9046 248.5363 23.7247 150.9045 186.2857 5.8114 1.2309 83.8783 70.3814 23.4380 23.2747 74.9549 9.1502 60.1729 36.8747 325.3293 73.5602 0.5289 125.0156 121.9077 91.4354 93.0764 35.7662 6.5069 164.0955 4.6910 81.6322 111.1629 81.8006 60.5835 59.6305 5.4908 30.3607 12.8656 12.1191 120.6316 25.4919 18.7045 73.8968 45.8804 26.7715 105.0324 26.1263 6.2966 21.2386 4.7912 8.0305 46.6414 4.9608 7.8388 15.7726 26.1564 4.1135 12.7419 12.4815 9.2398 23.9076 10.3516 2.6633 8.3859 21.8066 30.1546 36.0909 9.7936 4.3154 3.7043 8.1976 5.6603 0.9797 8.9145 7.4569 11.8070 293.5344 1.3276 0.3994 229.7645 64.3073 45.8349 62.8514 24.9360 10.5059 4.7135 34.0934 18.5262 7.5381 12.8343 19.2637 10.3648 19.8618 15.4283 22.9748 3.0163 3.4554 555.5978 78.6530 9.7065 14.7536 84.1636 4.5218 86.4896 112.8642 22.5730 15 8 8 8 8 8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 -0.02 0.06 0.04 0.05 -0.05 0.03 0.01 0.01 0.00 0.01 -0.03 0.00 -0.02 0.02 -0.03 0.12 -0.10 0.07 -0.03 -0.10 -0.14 0.06 0.13 0.05 -0.02 0.08 0.05 -0.02 0.09 -0.03 -0.05 0.06 0.06 -0.02 0.03 0.06 -0.05 0.26 -0.05 -0.05 -0.11 0.00 0.01 -0.03 0.02 0.04 -0.07 0.00 0.00 -0.02 0.02 0.02 -0.02 0.00 0.03 -0.11 -0.03 0.09 -0.16 0.04 0.00 -0.07 -0.02 0.01 0.08 -0.03 0.02 0.08 -0.01 -0.01 -0.05 -0.04 0.01 0.21 -0.01 -0.03 -0.05 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