Gaussian 09 GINC-KIMIK2030 CBGUSER 000224737 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 294.2447999999998 0 1 AuxInfo=1/0/N:17,18,23,24,22,8,10,11,6,5,7,15,20,21,16,19,13,4,12,14,9,3,2,1/E:(1,2)(7,8)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.2/rA:57NNN2CCCCCC3CCC3C3C3C3C3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s1s6;s4;s2;s1;s1;s9;s9;s3s12;s12;s15;s10;s11;s16;s14s19;s3s13;s13;s16;s19;s4;s5;s5;s6;s6;s7;s7;s2;s8;s8;s8;s10;s10;s11;s11;s15;s17;s17;s17;s18;s18;s18;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21652.inp" -scrdir="/scratch/" chk=000224737.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 000224737 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R58 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 17 18 18 18 19 19 20 21 22 22 22 23 23 23 24 24 24 7 10 11 4 9 32 14 21 5 8 25 6 26 27 7 28 29 30 31 33 34 35 12 13 17 36 37 18 38 39 14 15 21 22 20 16 40 19 23 41 42 43 44 45 46 20 24 47 48 49 50 51 52 53 54 55 56 57 1.5024 1.502 1.5019 1.5005 1.421 1.0298 1.3903 1.3308 1.5424 1.5338 1.1276 1.5335 1.1126 1.1056 1.5389 1.1127 1.1057 1.1115 1.1131 1.0952 1.0986 1.0949 1.4464 1.4009 1.5298 1.1135 1.1113 1.5297 1.1173 1.1108 1.4242 1.4271 1.428 1.4938 1.4319 1.3759 1.0962 1.4409 1.4958 1.0983 1.0957 1.0945 1.0978 1.096 1.095 1.374 1.4947 1.0915 1.0982 1.0987 1.0992 1.1003 1.0973 1.0991 1.0994 1.0991 1.0985 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A99 A100 A101 A102 A103 A104 A105 A106 7 7 10 4 4 9 14 2 2 2 5 5 8 4 4 4 6 6 26 5 5 5 7 7 28 1 1 1 6 6 30 4 4 4 33 33 34 2 2 12 1 1 1 17 17 36 1 1 1 18 18 38 9 9 14 9 9 21 3 3 12 12 12 16 15 15 19 10 10 10 41 41 42 11 11 11 44 44 45 16 16 20 14 14 19 3 3 13 13 13 13 49 49 50 16 16 16 52 52 53 19 19 19 55 55 56 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 10 11 11 9 32 32 21 5 8 25 8 25 25 6 26 27 26 27 27 7 28 29 28 29 29 6 30 31 30 31 31 33 34 35 34 35 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112.0034 111.1903 106.4135 106.7221 108.1344 112.6625 111.2121 111.1414 107.1317 106.9847 107.4336 111.3 112.5048 111.2179 107.0464 107.4863 107.0117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 11 11 11 7 7 7 11 11 11 7 7 7 10 10 10 9 9 9 32 32 32 4 4 32 32 21 21 14 14 2 2 2 8 8 8 25 25 25 2 2 2 5 5 5 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 2 2 13 13 2 2 12 12 1 1 1 36 36 36 37 37 37 1 1 1 38 38 38 39 39 39 9 9 15 15 9 9 14 14 9 9 22 22 9 9 9 21 21 21 3 3 12 12 12 12 40 40 15 15 23 23 15 15 15 19 19 19 16 16 24 24 16 16 16 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 4 4 4 4 4 4 9 9 9 9 14 14 21 21 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 15 15 15 15 21 21 21 21 22 22 22 22 22 22 20 20 20 20 16 16 16 16 19 19 19 19 23 23 23 23 23 23 20 20 20 20 24 24 24 24 24 24 6 30 31 6 30 31 17 36 37 17 36 37 18 38 39 18 38 39 5 8 25 5 8 25 12 13 12 13 12 20 13 48 6 26 27 6 26 27 6 26 27 33 34 35 33 34 35 33 34 35 7 28 29 7 28 29 7 28 29 1 30 31 1 30 31 1 30 31 14 15 14 15 21 22 21 22 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 3 20 3 20 16 40 16 40 3 48 3 48 49 50 51 49 50 51 19 47 19 47 19 23 19 23 20 24 20 24 52 53 54 52 53 54 14 47 14 47 55 56 57 55 56 57 168.1803 -68.6967 48.5557 -67.6573 55.4657 172.7181 -74.52 166.5389 49.0013 161.3333 42.3922 -75.1455 162.7711 43.9198 -73.552 -73.3373 167.8114 50.3396 -168.1787 -45.8007 73.8699 -33.2088 89.1693 -151.1601 -54.0566 131.2517 171.9697 -2.722 0.2549 -179.0615 -1.7429 179.1157 -64.8556 57.4925 172.4952 171.6509 -66.0009 49.0018 51.4431 173.7912 -71.206 -59.9613 60.0252 179.4458 61.2262 -178.7873 -59.3667 -178.3421 -58.3556 61.065 154.1828 32.2605 -83.9084 31.4747 -90.4476 153.3835 -83.4651 154.6126 38.4437 -63.0367 171.9881 55.7117 59.336 -65.6392 178.0844 174.5166 49.5414 -66.7351 -177.0396 0.908 -2.2727 175.6748 175.7962 -4.399 0.9572 -179.238 -50.9183 68.4486 -170.8277 67.5972 -173.0359 -52.3122 -175.981 -56.6141 64.1096 -47.2172 72.0966 -167.4035 71.0228 -169.6634 -49.1636 -172.4661 -53.1524 67.3475 1.7315 -178.9711 -176.3645 2.9329 179.8063 -0.9639 -2.2366 176.9932 1.137 -179.7461 -178.6772 0.4397 -168.626 -49.0986 72.0128 11.18 130.7074 -108.1813 177.6681 -1.9398 -1.6663 178.7257 0.2058 179.906 -179.0126 0.6877 1.1692 -179.2114 -178.5325 1.087 -0.3318 119.9643 -120.389 179.3684 -60.3354 59.3113 -0.4303 179.1604 179.9515 -0.4578 59.0942 179.2338 -60.7291 -121.2901 -1.1505 118.8866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 314 342 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 57 57 57 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= 22155 NPrTT= 110349 LenC2= 18821 LenP2D= 57032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 3.17D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 314 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00175 0.00271 0.00312 0.00320 0.00353 0.00400 0.00543 0.00591 0.00649 0.00699 0.00814 0.00825 0.01068 0.01378 0.01489 0.01492 0.01550 0.01699 0.01749 0.01781 0.01838 0.01905 0.01946 0.02034 0.02084 0.02093 0.02120 0.02266 0.02416 0.03388 0.03924 0.04074 0.04312 0.04641 0.04734 0.04811 0.04956 0.05146 0.05358 0.05421 0.05454 0.05483 0.05509 0.05524 0.05559 0.05593 0.05678 0.05981 0.07055 0.07154 0.07172 0.07181 0.07199 0.07270 0.08348 0.08513 0.09054 0.09388 0.09396 0.12007 0.12517 0.12790 0.12916 0.12996 0.14212 0.14914 0.15469 0.15725 0.15858 0.15929 0.15965 0.15995 0.15998 0.15999 0.16000 0.16001 0.16001 0.16003 0.16005 0.16012 0.16021 0.16035 0.16047 0.16092 0.16134 0.16273 0.17055 0.18140 0.18458 0.19284 0.20750 0.21552 0.22104 0.22615 0.22948 0.23099 0.23380 0.23888 0.24590 0.24897 0.24928 0.24964 0.25097 0.25170 0.26214 0.28474 0.28965 0.29230 0.29291 0.29533 0.29941 0.30222 0.30941 0.31154 0.31962 0.32073 0.32142 0.32283 0.32342 0.32380 0.32497 0.32620 0.32797 0.32940 0.33023 0.33054 0.33179 0.33368 0.33555 0.33655 0.33751 0.33767 0.33776 0.33787 0.33825 0.33828 0.33838 0.33865 0.33886 0.33889 0.33967 0.34080 0.34146 0.34186 0.34210 0.34258 0.34307 0.34520 0.34645 0.34812 0.35322 0.37279 0.38911 0.39088 0.39688 0.40997 0.41353 0.43068 0.43927 0.46682 0.48032 0.49282 0.52329 0.57096 RFO step: Lambda=-9.94150805D-08. 1 2 3 0.00241633 0.00000220 0.00000000 0.00000072 0.00000011 0.00000011 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 R58 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 A99 A100 A101 A102 A103 A104 A105 A106 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 2.81486 2.81408 2.81501 2.82703 2.66130 1.93920 2.62767 2.54739 2.92295 2.92742 2.08485 2.91884 2.09851 2.09341 2.92344 2.09214 2.09598 2.11487 2.09063 2.09249 2.08776 2.09007 2.74295 2.68516 2.91188 2.08882 2.11679 2.91156 2.08798 2.11610 2.73488 2.70646 2.69803 2.86560 2.70332 2.64672 2.06833 2.73339 2.86894 2.08668 2.08866 2.09030 2.08827 2.08858 2.08999 2.64151 2.86828 2.06969 2.07659 2.08524 2.09489 2.09736 2.08534 2.09275 2.09264 2.09268 2.08393 2.09250 1.96849 1.96146 1.96243 2.17488 1.93184 1.98468 2.02979 1.88642 1.94157 1.89188 1.94836 1.91123 1.88359 1.98963 1.89603 1.89601 1.88415 1.92859 1.86516 1.96106 1.89456 1.92922 1.91396 1.89871 1.86383 1.96251 1.94264 1.88547 1.91383 1.89681 1.85888 1.93492 1.93318 1.93199 1.89146 1.88337 1.88724 2.13125 2.09218 2.05860 1.97453 1.88015 1.94160 1.89176 1.91558 1.85532 1.97271 1.88310 1.94046 1.89109 1.91535 1.85649 2.05867 2.16835 2.05467 2.06602 2.12508 2.09136 2.15170 2.05414 2.07687 2.13762 2.07654 2.06742 2.08444 2.10089 2.09777 1.92149 1.95600 1.92728 1.88377 1.89678 1.87673 1.92147 1.95730 1.92802 1.88169 1.89439 1.87905 2.07411 2.10331 2.10544 2.13447 2.03529 2.11321 2.19451 2.02127 2.06677 1.92831 1.95443 1.96234 1.87572 1.86475 1.87369 1.94215 1.94784 1.94874 1.88105 1.88103 1.85906 1.94688 1.93817 1.94952 1.88208 1.86125 1.88231 2.68541 -1.44259 0.59233 -1.35728 0.79791 2.83282 -1.32707 2.86553 0.83864 2.71613 0.62554 -1.40135 2.69434 0.60371 -1.42571 -1.34517 2.84738 0.81797 2.93190 -1.20644 0.86185 -0.88114 1.26370 -2.95118 -0.95785 2.23643 2.87264 -0.21627 0.02217 -3.08609 -0.06618 3.11453 -1.11840 0.98317 3.00604 3.02409 -1.15753 0.86534 0.93929 3.04086 -1.21946 -1.12611 0.97434 3.06757 0.98273 3.08318 -1.10678 3.08380 -1.09893 0.99429 2.72507 0.60530 -1.43346 0.61686 -1.50291 2.74152 -1.41708 2.74634 0.70758 -1.12619 2.98581 0.96030 0.98245 -1.18873 3.06894 3.01504 0.84386 -1.18166 3.06805 -0.13371 -0.12527 2.95617 -3.10425 -0.00345 0.08786 -3.09452 -1.01312 1.08370 -3.10763 1.07080 -3.11557 -1.02371 3.09019 -1.09618 0.99568 -1.02431 1.07072 -3.11631 1.06173 -3.12643 -1.03027 3.08201 -1.10615 0.99001 0.07272 -3.10262 -3.01269 0.09516 3.13080 -0.07259 -0.07083 3.00897 0.01047 3.11202 -3.09115 0.01041 -3.09113 -1.00090 1.11050 0.00910 2.09933 -2.07247 3.06061 -0.05875 -0.04913 3.11470 -0.00289 3.12404 -3.08299 0.04394 0.05196 -3.11692 -3.07500 0.03931 0.00062 2.10265 -2.10199 3.12744 -1.05371 1.02483 -0.02557 3.09282 -3.13984 -0.02145 1.06074 -3.12249 -1.02045 -2.10863 -0.00868 2.09336 -0.00007 -0.00002 0.00005 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00005 0.00001 0.00003 0.00005 -0.00002 -0.00002 0.00000 -0.00001 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0.00008 -0.00008 0.00002 -0.00002 0.00005 -0.00005 0.00003 -0.00002 0.00000 0.00000 0.00008 -0.00008 0.00006 0.00001 -0.00006 0.00005 -0.00010 0.00005 0.00004 0.00006 -0.00010 0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00003 -0.00003 0.00001 0.00003 0.00009 -0.00008 0.00006 -0.00003 -0.00007 0.00002 -0.00002 -0.00001 0.00003 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00006 0.00004 -0.00009 -0.00004 0.00001 0.00004 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00004 -0.00002 -0.00001 0.00000 -0.00003 0.00029 0.00034 0.00042 0.00005 0.00010 0.00018 0.00077 0.00069 0.00059 0.00100 0.00092 0.00082 -0.00042 -0.00049 -0.00049 -0.00075 -0.00082 -0.00082 -0.00219 -0.00220 -0.00221 -0.00138 -0.00140 -0.00141 0.00073 0.00105 -0.00009 0.00023 0.00003 -0.00008 0.00016 -0.00013 0.00100 0.00098 0.00108 0.00107 0.00106 0.00116 0.00104 0.00102 0.00112 0.00008 0.00001 0.00013 0.00003 -0.00004 0.00008 0.00007 0.00000 0.00012 -0.00056 -0.00074 -0.00077 -0.00065 -0.00083 -0.00086 -0.00062 -0.00079 -0.00083 -0.00128 -0.00130 -0.00134 -0.00105 -0.00107 -0.00112 -0.00109 -0.00111 -0.00115 0.00063 0.00059 0.00031 0.00027 -0.00044 -0.00026 -0.00014 0.00004 0.00007 0.00005 0.00007 0.00015 0.00013 0.00015 0.00018 0.00016 0.00018 -0.00072 -0.00075 -0.00074 -0.00065 -0.00067 -0.00066 -0.00064 -0.00066 -0.00065 -0.00026 -0.00015 -0.00023 -0.00013 0.00021 0.00020 0.00018 0.00016 -0.00010 0.00019 -0.00029 0.00001 0.00086 0.00080 0.00089 0.00106 0.00099 0.00108 0.00007 0.00011 -0.00003 0.00001 -0.00008 -0.00008 -0.00007 -0.00007 -0.00007 -0.00008 -0.00007 -0.00008 -0.00012 -0.00011 -0.00012 -0.00012 -0.00011 -0.00013 0.00012 0.00008 0.00013 0.00009 -0.00044 -0.00042 -0.00043 -0.00044 -0.00042 -0.00044 2.81470 2.81402 2.81516 2.82698 2.66126 1.93924 2.62766 2.54735 2.92298 2.92743 2.08490 2.91891 2.09846 2.09343 2.92348 2.09212 2.09597 2.11487 2.09070 2.09247 2.08777 2.09005 2.74300 2.68521 2.91183 2.08883 2.11675 2.91160 2.08796 2.11608 2.73486 2.70648 2.69798 2.86560 2.70331 2.64669 2.06828 2.73337 2.86893 2.08667 2.08866 2.09030 2.08828 2.08852 2.08999 2.64143 2.86826 2.06969 2.07659 2.08522 2.09488 2.09737 2.08533 2.09274 2.09264 2.09266 2.08392 2.09250 1.96829 1.96144 1.96239 2.17551 1.93178 1.98467 2.02977 1.88640 1.94151 1.89192 1.94839 1.91124 1.88359 1.98949 1.89619 1.89606 1.88412 1.92857 1.86516 1.96115 1.89467 1.92910 1.91399 1.89855 1.86386 1.96262 1.94259 1.88543 1.91383 1.89668 1.85898 1.93485 1.93323 1.93206 1.89142 1.88334 1.88727 2.13148 2.09199 2.05854 1.97439 1.88024 1.94165 1.89184 1.91550 1.85534 1.97269 1.88316 1.94041 1.89112 1.91533 1.85649 2.05867 2.16843 2.05459 2.06608 2.12510 2.09130 2.15175 2.05405 2.07692 2.13766 2.07660 2.06732 2.08445 2.10090 2.09774 1.92152 1.95601 1.92725 1.88374 1.89679 1.87676 1.92156 1.95721 1.92809 1.88167 1.89432 1.87907 2.07409 2.10330 2.10547 2.13448 2.03525 2.11323 2.19451 2.02126 2.06679 1.92831 1.95449 1.96238 1.87564 1.86471 1.87371 1.94219 1.94785 1.94873 1.88103 1.88102 1.85905 1.94690 1.93821 1.94950 1.88207 1.86124 1.88229 2.68570 -1.44224 0.59275 -1.35723 0.79801 2.83300 -1.32630 2.86621 0.83923 2.71712 0.62646 -1.40053 2.69391 0.60322 -1.42620 -1.34593 2.84656 0.81715 2.92971 -1.20865 0.85964 -0.88252 1.26230 -2.95260 -0.95712 2.23748 2.87255 -0.21604 0.02220 -3.08617 -0.06602 3.11440 -1.11740 0.98416 3.00712 3.02516 -1.15647 0.86649 0.94032 3.04188 -1.21834 -1.12603 0.97436 3.06770 0.98276 3.08315 -1.10670 3.08387 -1.09893 0.99441 2.72451 0.60457 -1.43423 0.61621 -1.50374 2.74065 -1.41769 2.74555 0.70675 -1.12747 2.98452 0.95895 0.98140 -1.18980 3.06782 3.01395 0.84275 -1.18281 3.06867 -0.13312 -0.12496 2.95644 -3.10469 -0.00370 0.08771 -3.09448 -1.01305 1.08374 -3.10757 1.07095 -3.11544 -1.02356 3.09037 -1.09602 0.99585 -1.02503 1.06997 -3.11705 1.06108 -3.12710 -1.03093 3.08138 -1.10681 0.98936 0.07246 -3.10277 -3.01292 0.09503 3.13102 -0.07240 -0.07064 3.00913 0.01036 3.11222 -3.09144 0.01042 -3.09026 -1.00010 1.11138 0.01015 2.10032 -2.07139 3.06068 -0.05864 -0.04915 3.11471 -0.00297 3.12396 -3.08306 0.04387 0.05189 -3.11700 -3.07507 0.03923 0.00051 2.10254 -2.10212 3.12732 -1.05382 1.02470 -0.02544 3.09290 -3.13971 -0.02136 1.06031 -3.12290 -1.02088 -2.10908 -0.00910 2.09292 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000012 0.009644 0.002417 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.306419e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 17 18 18 18 19 19 20 21 22 22 22 23 23 23 24 24 24 7 10 11 4 9 32 14 21 5 8 25 6 26 27 7 28 29 30 31 33 34 35 12 13 17 36 37 18 38 39 14 15 21 22 20 16 40 19 23 41 42 43 44 45 46 20 24 47 48 49 50 51 52 53 54 55 56 57 1.4896 1.4891 1.4896 1.496 1.4083 1.0262 1.3905 1.348 1.5468 1.5491 1.1033 1.5446 1.1105 1.1078 1.547 1.1071 1.1091 1.1191 1.1063 1.1073 1.1048 1.106 1.4515 1.4209 1.5409 1.1054 1.1202 1.5407 1.1049 1.1198 1.4472 1.4322 1.4277 1.5164 1.4305 1.4006 1.0945 1.4464 1.5182 1.1042 1.1053 1.1061 1.1051 1.1052 1.106 1.3978 1.5178 1.0952 1.0989 1.1035 1.1086 1.1099 1.1035 1.1074 1.1074 1.1074 1.1028 1.1073 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A99 A100 A101 A102 A103 A104 A105 A106 7 7 10 4 4 9 14 2 2 2 5 5 8 4 4 4 6 6 26 5 5 5 7 7 28 1 1 1 6 6 30 4 4 4 33 33 34 2 2 12 1 1 1 17 17 36 1 1 1 18 18 38 9 9 14 9 9 21 3 3 12 12 12 16 15 15 19 10 10 10 41 41 42 11 11 11 44 44 45 16 16 20 14 14 19 3 3 13 13 13 13 49 49 50 16 16 16 52 52 53 19 19 19 55 55 56 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 10 11 11 9 32 32 21 5 8 25 8 25 25 6 26 27 26 27 27 7 28 29 28 29 29 6 30 31 30 31 31 33 34 35 34 35 35 12 13 13 17 36 37 36 37 37 18 38 39 38 39 39 14 15 15 21 22 22 12 20 20 16 40 40 19 23 23 41 42 43 42 43 43 44 45 46 45 46 46 20 24 24 19 47 47 13 48 48 49 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 112.7864 112.3836 112.4389 124.6114 110.6863 113.714 116.2986 108.0841 111.2439 108.3967 111.6329 109.5052 107.9217 113.9975 108.6346 108.6335 107.9539 110.5002 106.866 112.3603 108.5505 110.536 109.6619 108.7878 106.7895 112.4435 111.3051 108.0294 109.6546 108.6795 106.5058 110.8627 110.7633 110.6949 108.3728 107.9093 108.1311 122.1114 119.8732 117.9493 113.1324 107.7244 111.2457 108.3899 109.7546 106.3021 113.0282 107.8939 111.1802 108.3513 109.7413 106.369 117.9531 124.2375 117.7239 118.3743 121.7584 119.8262 123.2835 117.6937 118.9959 122.4768 118.9771 118.4542 119.4296 120.3719 120.1932 110.0935 112.0707 110.4252 107.9321 108.6775 107.5288 110.0921 112.1449 110.4677 107.8131 108.5405 107.6615 118.8376 120.5111 120.6326 122.2964 116.6133 121.0778 125.7361 115.8101 118.4174 110.4838 111.9804 112.4337 107.4709 106.8423 107.3548 111.2773 111.6032 111.6544 107.7762 107.7753 106.5163 111.5483 111.0488 111.6992 107.8353 106.6415 107.8487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 11 11 11 7 7 7 11 11 11 7 7 7 10 10 10 9 9 9 32 32 32 4 4 32 32 21 21 14 14 2 2 2 8 8 8 25 25 25 2 2 2 5 5 5 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 2 2 13 13 2 2 12 12 1 1 1 36 36 36 37 37 37 1 1 1 38 38 38 39 39 39 9 9 15 15 9 9 14 14 9 9 22 22 9 9 9 21 21 21 3 3 12 12 12 12 40 40 15 15 23 23 15 15 15 19 19 19 16 16 24 24 16 16 16 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 4 4 4 4 4 4 9 9 9 9 14 14 21 21 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 15 15 15 15 21 21 21 21 22 22 22 22 22 22 20 20 20 20 16 16 16 16 19 19 19 19 23 23 23 23 23 23 20 20 20 20 24 24 24 24 24 6 30 31 6 30 31 17 36 37 17 36 37 18 38 39 18 38 39 5 8 25 5 8 25 12 13 12 13 12 20 13 48 6 26 27 6 26 27 6 26 27 33 34 35 33 34 35 33 34 35 7 28 29 7 28 29 7 28 29 1 30 31 1 30 31 1 30 31 14 15 14 15 21 22 21 22 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 3 20 3 20 16 40 16 40 3 48 3 48 49 50 51 49 50 51 19 47 19 47 19 23 19 23 20 24 20 24 52 53 54 52 53 54 14 47 14 47 55 56 57 55 56 153.8624 -82.6542 33.9378 -77.7667 45.7166 162.3087 -76.0355 164.1826 48.0506 155.6225 35.8406 -80.2914 154.3741 34.5899 -81.6869 -77.0728 163.143 46.8661 167.9855 -69.124 49.3806 -50.4856 72.4049 -169.0904 -54.8807 128.138 164.59 -12.3913 1.2704 -176.82 -3.7919 178.4493 -64.0794 56.3318 172.2333 173.2674 -66.3215 49.5801 53.8171 174.2283 -69.8702 -64.5214 55.8257 175.7587 56.3061 176.6533 -63.4137 176.6887 -62.9642 56.9688 156.1349 34.6814 -82.131 35.3432 -86.1103 157.0773 -81.1926 157.3539 40.5415 -64.5261 171.0745 55.0209 56.2901 -68.1093 175.837 172.749 48.3496 -67.704 175.786 -7.661 -7.1772 169.3758 -177.8606 -0.1976 5.0338 -177.3032 -58.0475 62.0912 -178.0543 61.3524 -178.509 -58.6545 177.055 -62.8063 57.0481 -58.6886 61.3476 -178.5514 60.8326 -179.1313 -59.0302 176.5864 -63.3775 56.7235 4.1664 -177.7668 -172.6146 5.4522 179.3818 -4.1592 -4.058 172.401 0.5997 178.3057 -177.1098 0.5962 -177.1084 -57.3472 63.6267 0.5213 120.2826 -118.7435 175.3601 -3.366 -2.8148 178.4591 -0.1658 178.9943 -176.6425 2.5176 2.9772 -178.5864 -176.1844 2.252 0.0358 120.4732 -120.4354 179.1894 -60.3732 58.7182 -1.4649 177.2053 -179.8994 -1.2292 60.7761 -178.9054 -58.4674 -120.8157 -0.4971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.2447999999998 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5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 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 57 H 1S 2S 1 -4.1687 2.4366 0.8476 4.9023 -143.0169 -141.3218 -149.1395 12.7149 3.9375 1.5938 1.4758 3.1710 -4.6468 12.7149 3.9375 1.5938 58.3510 -14.2645 4.6228 25.1112 55.0610 -5.7367 18.7580 -1.7667 1.1852 -8.5383 -10903.4481 -2693.6686 -1091.4618 -213.4192 66.0332 -417.6624 -222.8050 10.2735 -231.3072 -2382.3356 -2113.4785 -647.2787 -80.6987 1.8400 -148.3741 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2447999999998 AuxInfo=1/0/N:17,18,23,24,22,8,10,11,6,5,7,15,20,21,16,19,13,4,12,14,9,3,2,1/E:(1,2)(7,8)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.2/rA:57NNN2CCCCCC3CCC3C3C3C3C3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s1s6;s4;s2;s1;s1;s9;s9;s3s12;s12;s15;s10;s11;s16;s14s19;s3s13;s13;s16;s19;s4;s5;s5;s6;s6;s7;s7;s2;s8;s8;s8;s10;s10;s11;s11;s15;s17;s17;s17;s18;s18;s18;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3549085 0.1197969 0.1051444 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= 293 293 293 293 293 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 22155 NPrTT= 110349 LenC2= 18903 LenP2D= 56984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 3.57D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 293 293 293 293 294 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -982.412668455052 -982.588194985378 -0.175526530325 -982.898162296094 -0.309967310716 -982.897304314370 0.000857981724 -982.921227232108 -0.023922917738 -982.923309640608 -0.002082408500 -982.923451307958 -0.000141667350 -982.923471912649 -0.000020604691 -982.923433408706 0.000038503943 -982.923444531009 -0.000011122302 -982.923442681620 0.000001849388 -982.923444960129 -0.000002278508 -982.923445018624 -0.000000058496 -982.923445021172 -0.000000002547 -982.923445021530 -0.000000000358 -982.923445021580 -0.000000000050 -982.923445021597 -0.000000000016 -982.923445022 17 9.783567861889e+02 -6.488529668260e+03 2.424077617303e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303244 IEndB= 303244 NGot= 939524096 MDV= 939331435 LenX= 939331435 LenY= 939237358 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. -1.64007637e+00 9.58618912e-01 3.33479253e-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 57 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006063577 0.010591701 -0.012162765 0.004667829 -0.005422707 0.007195227 0.016988147 0.001893403 -0.002041204 -0.002085793 0.009764729 -0.000070051 0.001297753 -0.001346085 0.000692559 -0.001362535 0.002982359 -0.005368509 -0.000317891 -0.003718531 0.005508521 0.008722748 0.000008289 0.001114084 -0.008389899 0.012373301 -0.005520927 0.007837959 -0.009363129 0.002964278 0.008671871 0.000591786 0.008873862 -0.007329275 0.002908167 0.001510035 0.008422770 -0.011819648 -0.002479024 0.010636881 -0.013263322 -0.001542664 -0.016639089 -0.006533674 -0.000625915 0.008375742 0.002951761 -0.000741920 -0.001661924 -0.001664097 0.002266925 0.000527395 -0.002289882 -0.002177149 -0.000067151 0.009403416 0.002029738 -0.007239304 -0.016102246 -0.001775031 -0.005893429 0.001653421 0.001539701 -0.007445415 -0.003646431 -0.000799727 -0.000286438 0.008205657 0.000455700 0.008874058 0.003767766 -0.000458183 -0.013376322 -0.010523242 0.008103460 0.002539194 0.000266522 -0.002900710 0.002099586 0.001684708 0.000952178 -0.000523894 0.001758671 0.005599345 -0.000567731 0.001689585 0.000430109 -0.002596596 0.000657643 -0.004675832 0.002907616 -0.000972667 -0.003505512 0.001880124 0.001275672 0.000362542 -0.005287386 -0.006083832 -0.000462846 0.003941927 -0.000568836 -0.000521780 -0.002146798 0.005695855 0.004271596 0.001598231 0.004798432 0.002862747 -0.000134074 0.003957250 -0.002848988 -0.008000884 -0.004493196 -0.000265403 -0.003435965 0.002633160 -0.002011908 0.007593271 0.001610152 -0.003841138 0.003041906 -0.003358924 -0.000015030 -0.001445986 0.005343838 0.002440809 -0.007429216 -0.001373193 0.000301128 0.002424020 0.000238274 0.004208528 -0.004683067 -0.002931032 -0.001845704 0.002977389 -0.001844814 -0.006458721 0.000960342 -0.001686622 -0.000519856 -0.000901092 -0.000419654 0.000512716 0.003018683 -0.002253805 -0.000863976 -0.004800384 0.001051854 0.004032389 -0.005323032 0.000015956 -0.003120423 -0.004477075 -0.000402276 0.000460655 0.003863657 0.002821993 0.003168646 0.003301436 0.003571644 -0.002808261 0.001127145 0.004304135 0.003617427 0.000930211 -0.003475893 -0.000544349 0.000683329 0.005086636 -0.002501400 0.016988147 0.005149529 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -982.936681125337 -982.936718503795 -0.000037378459 -982.936718187249 0.000000316546 -982.936718689840 -0.000000502590 -982.936718718730 -0.000000028890 -982.936718724497 -0.000000005767 -982.936718724900 -0.000000000403 -982.936718724993 -0.000000000093 -982.936718724972 0.000000000020 -982.936718725 9 9.776949454562e+02 -6.453760095476e+03 2.407102053486e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303244 IEndB= 303244 NGot= 939524096 MDV= 939331435 LenX= 939331435 LenY= 939237358 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.005271 -13.984816 -13.970873 -9.944174 -9.936472 -9.921507 -9.917921 -9.916828 -9.916357 -9.915535 -9.907471 -9.906623 -9.906333 -9.904407 -9.897081 -9.894343 -9.889810 -9.889798 -9.888866 -9.886711 -9.886471 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 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0.00019 1.17429 0.81415 0.72309 0.63454 0.86692 0.90517 0.88994 0.09195 0.17060 0.13858 1.17429 0.81416 0.72318 0.63254 0.87255 0.89983 0.88725 0.09509 0.14984 0.14736 1.17436 0.81418 0.73080 0.64513 0.89053 0.81062 0.91913 0.10730 0.10211 0.17715 1.17426 0.81425 0.72513 0.69557 0.92423 0.90317 0.87699 0.22957 0.20502 0.16133 1.17438 0.81385 0.75978 0.36683 0.84014 0.93438 0.79398 -0.03630 -0.05364 0.18623 1.17436 0.81426 0.73428 0.61276 0.78926 0.93534 0.89625 0.06579 0.18081 0.11085 1.17435 0.81426 0.73350 0.61737 0.92892 0.88803 0.80567 0.17834 0.09473 0.08449 1.17429 0.81379 0.74826 0.43970 0.90609 0.91681 0.80190 -0.20282 -0.13314 0.21997 1.17431 0.81394 0.74419 0.42435 0.89717 0.88951 0.81806 -0.06166 -0.21029 0.21984 1.17437 0.81380 0.76180 0.41785 0.92155 0.87319 0.78617 0.05267 0.05169 0.21899 1.17434 0.81385 0.74739 0.57089 0.93462 0.91153 0.78030 0.19891 0.19327 0.26196 1.17439 0.81387 0.75177 0.43364 0.91299 0.89715 0.76692 -0.20478 -0.07004 0.20122 1.17426 0.81434 0.72721 0.67660 0.91426 0.91854 0.87035 0.21300 0.23264 0.13345 1.17426 0.81432 0.72736 0.67769 0.91710 0.86623 0.91813 0.22817 0.12986 0.21922 1.17441 0.81392 0.75424 0.41864 0.89222 0.92116 0.76289 -0.20091 -0.11922 0.20742 1.17438 0.81392 0.75206 0.56322 0.92887 0.92448 0.76427 0.26142 0.12767 0.24414 1.17442 0.81402 0.76542 0.51952 0.88492 0.93773 0.76345 0.22667 0.23108 0.23638 1.17419 0.81428 0.71884 0.75639 0.90519 0.90561 0.91931 0.22963 0.22589 0.21943 1.17419 0.81429 0.72247 0.73695 0.93109 0.87904 0.91996 0.25158 0.16703 0.23126 1.17419 0.81429 0.72270 0.73458 0.89382 0.91894 0.91811 0.19231 0.22398 0.22356 0.51988 0.25616 0.50804 0.27694 0.51390 0.28881 0.51221 0.26405 0.51369 0.29114 0.51332 0.28922 0.51756 0.28694 0.50199 0.20333 0.50968 0.29035 0.50956 0.25340 0.50993 0.27343 0.51804 0.27969 0.51269 0.30023 0.51780 0.26715 0.51255 0.30007 0.51860 0.23964 0.50926 0.26918 0.51237 0.27961 0.50945 0.28184 0.51053 0.27976 0.51229 0.27863 0.50927 0.27841 0.51345 0.22438 0.51847 0.24311 0.50998 0.25017 0.50768 0.25935 0.50831 0.26359 0.51239 0.25884 0.50819 0.26778 0.50829 0.26574 0.50814 0.26857 0.51176 0.25091 0.50828 0.26945 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 57 N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.116071 -0.427416 -0.030589 -0.065646 -0.409226 -0.396090 -0.371318 -0.709531 0.220349 -0.313965 -0.319671 0.315159 0.290566 -0.072086 -0.587059 0.322866 -0.674650 -0.672348 0.375248 -0.554414 -0.553617 -0.868751 -0.827864 -0.816484 0.223964 0.215017 0.197291 0.223741 0.195167 0.197455 0.195499 0.294683 0.199974 0.237040 0.216642 0.202278 0.187075 0.215055 0.187386 0.241755 0.221565 0.208023 0.208715 0.209716 0.209082 0.212320 0.262168 0.238427 0.239852 0.232969 0.228096 0.228773 0.224031 0.225968 0.223281 0.237326 0.222277 0.00000 -1.73968357e+00 9.06855090e-01 3.17854178e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4218 2.3050 0.8079 5.0516 -147.8669 -139.7548 -148.3356 12.4947 1.6335 -0.5238 -2.5478 5.5643 -3.0165 12.4947 1.6335 -0.5238 38.3044 -14.6838 -5.9006 28.8582 59.6140 -13.6022 16.4634 1.6674 -1.9493 -9.5275 -10269.4643 -2910.7110 -1384.4738 -17.7571 71.5635 -227.5012 -15.1442 60.5090 -6.3329 -2295.6108 -2027.7576 -744.7284 -16.7501 7.3035 -83.3780 0 -982.9367187 5.074E-9 1.295E-5 -1.8942495,4.136923,-2.2426735,9.2894842,1.2144834,-0.3894258 C01 [X(C21H33N3)] -1.7396836 0.9068551 0.3178542 @ -0.000009456 0.000034607 0.000050750 0.000016156 0.000013083 0.000002300 0.000002302 0.000001154 0.000001284 -0.000013167 0.000015938 -0.000020302 0.000005665 -0.000029875 0.000022027 0.000008888 -0.000023137 -0.000002681 -0.000023899 -0.000046025 -0.000050911 0.000004055 -0.000003795 0.000032357 0.000006910 0.000014823 -0.000004225 -0.000006639 0.000023295 -0.000010895 0.000010696 0.000022824 -0.000038547 0.000005544 -0.000013382 -0.000000046 0.000015856 -0.000003483 -0.000005917 -0.000008782 0.000007998 -0.000010668 0.000006519 -0.000005298 0.000003264 -0.000019331 -0.000004344 0.000006558 0.000024564 0.000021606 -0.000004431 -0.000008827 -0.000013272 -0.000017264 0.000005510 -0.000028919 -0.000000113 -0.000006140 0.000029397 0.000001462 -0.000015416 0.000006715 0.000017233 0.000001817 0.000008208 0.000001000 0.000004260 -0.000005725 0.000002556 0.000000063 -0.000005576 0.000007508 0.000010186 0.000015238 -0.000001009 -0.000007605 0.000031274 0.000004248 0.000000373 0.000004353 0.000005273 0.000002855 0.000001348 -0.000005894 -0.000011579 -0.000008398 -0.000001290 0.000002929 -0.000001738 -0.000006223 -0.000021671 -0.000010480 0.000029336 -0.000014005 -0.000017792 0.000005550 -0.000005165 0.000010315 -0.000009850 -0.000003446 -0.000001533 0.000002369 -0.000001230 -0.000010730 -0.000002753 -0.000009116 0.000003960 -0.000006048 0.000010725 -0.000015284 0.000009233 -0.000006035 0.000001291 -0.000002800 0.000006875 -0.000004579 -0.000001405 0.000017315 0.000000012 0.000007179 -0.000002639 0.000004921 -0.000001276 0.000005904 -0.000001129 -0.000005620 -0.000005836 -0.000002574 -0.000008861 0.000002272 -0.000011293 -0.000003217 0.000020838 0.000011449 0.000004952 0.000002342 -0.000006810 0.000002732 0.000000325 -0.000002559 0.000003934 0.000002316 0.000001555 -0.000005132 -0.000004438 0.000000341 0.000007171 -0.000002081 -0.000005607 -0.000003095 0.000001031 -0.000004775 -0.000002964 0.000006794 0.000002737 -0.000001612 -0.000004428 -0.000000413 -0.000000982 0.000000342 -0.000001051 0.000003359 -0.000001172 -0.000000642 -0.000004730 -0.000002003 0.000004220 0.000005440 0.000001884 -0.000002441 0.000001685 294.2447999999998 AuxInfo=1/0/N:17,18,23,24,22,8,10,11,6,5,7,15,20,21,16,19,13,4,12,14,9,3,2,1/E:(1,2)(7,8)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.2/rA:57NNN2CCCCCC3CCC3C3C3C3C3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s1s6;s4;s2;s1;s1;s9;s9;s3s12;s12;s15;s10;s11;s16;s14s19;s3s13;s13;s16;s19;s4;s5;s5;s6;s6;s7;s7;s2;s8;s8;s8;s10;s10;s11;s11;s15;s17;s17;s17;s18;s18;s18;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000224737 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C21H33N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 294.2447999999998 0 1 AuxInfo=1/0/N:17,18,23,24,22,8,10,11,6,5,7,15,20,21,16,19,13,4,12,14,9,3,2,1/E:(1,2)(7,8)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.2/rA:57NNN2CCCCCC3CCC3C3C3C3C3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s1s6;s4;s2;s1;s1;s9;s9;s3s12;s12;s15;s10;s11;s16;s14s19;s3s13;s13;s16;s19;s4;s5;s5;s6;s6;s7;s7;s2;s8;s8;s8;s10;s10;s11;s11;s15;s17;s17;s17;s18;s18;s18;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8868.inp" -scrdir="/scratch/" chk=000224737-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 000224737 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000244 0.000054 0.086319 0.022925 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.693267e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2086.0263514675 306 708 306 90 90 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 57 57 57 1.00e+00 60 F C21H33N3 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 0 294.2447999999998 AuxInfo=1/0/N:17,18,23,24,22,8,10,11,6,5,7,15,20,21,16,19,13,4,12,14,9,3,2,1/E:(1,2)(7,8)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.2/rA:57NNN2CCCCCC3CCC3C3C3C3C3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s1s6;s4;s2;s1;s1;s9;s9;s3s12;s12;s15;s10;s11;s16;s14s19;s3s13;s13;s16;s19;s4;s5;s5;s6;s6;s7;s7;s2;s8;s8;s8;s10;s10;s11;s11;s15;s17;s17;s17;s18;s18;s18;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3549085 0.1197968 0.1051444 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= 22155 NPrTT= 110349 LenC2= 18903 LenP2D= 56984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 3.57D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 293 293 293 294 294 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -982.440416520558 -982.606433324053 -0.166016803495 -982.908352651639 -0.301919327586 -982.905125147108 0.003227504531 -982.933696915586 -0.028571768478 -982.936395977814 -0.002699062229 -982.936574271456 -0.000178293642 -982.936602026644 -0.000027755188 -982.936605862030 -0.000003835386 -982.936653880801 -0.000048018770 -982.936664628277 -0.000010747476 -982.936664062900 0.000000565377 -982.936664775378 -0.000000712478 -982.936664783540 -0.000000008162 -982.936664784194 -0.000000000654 -982.936664784347 -0.000000000153 -982.936664784331 0.000000000016 -982.936664784 17 9.776952011095e+02 -6.453760455846e+03 2.407102238485e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303760 IEndB= 303760 NGot= 939524096 MDV= 939330919 LenX= 939330919 LenY= 939236842 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 939523216 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= 730000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 6.00D+02 1.45D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 2.22D+02 2.61D+00. 171 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 7.49D-01 9.75D-02. 171 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 1.90D-04 1.35D-03. 78 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 1.53D-08 1.24D-05. 4 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 1.26D-12 8.20D-08. 2 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 1.74D-15 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 768 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.069 23.022 288.114 21.703 -4.221 183.160 543.896 30.846 563.992 48.269 -15.178 291.532 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11221.400S Sat Dec 2 01:55:33 2017 -14.00527 -13.98481 -13.97087 -9.94418 -9.93646 -9.92150 -9.91792 -9.91682 -9.91636 -9.91553 -9.90747 -9.90663 -9.90633 -9.90441 -9.89708 -9.89434 -9.88981 -9.88980 -9.88886 -9.88671 -9.88647 -9.88525 -9.88450 -9.88391 -0.85646 -0.83613 -0.83198 -0.76613 -0.73545 -0.70438 -0.69888 -0.68584 -0.68324 -0.67455 -0.64621 -0.64125 -0.61736 -0.60311 -0.59869 -0.55989 -0.55848 -0.54245 -0.53269 -0.52906 -0.52316 -0.49658 -0.47135 -0.44970 -0.43376 -0.42867 -0.42400 -0.41826 -0.41076 -0.40015 -0.38903 -0.38744 -0.38343 -0.38051 -0.37611 -0.37522 -0.36925 -0.36698 -0.35801 -0.35505 -0.34977 -0.34314 -0.34117 -0.33878 -0.33825 -0.33686 -0.33245 -0.32889 -0.32763 -0.32146 -0.31143 -0.30837 -0.30343 -0.29638 -0.29232 -0.29065 -0.28664 -0.28031 -0.27837 -0.27238 -0.26609 -0.20698 -0.20257 -0.18427 -0.16764 -0.16050 -0.06022 -0.03030 0.00050 0.04040 0.05230 0.07259 0.07919 0.08298 0.08617 0.09101 0.09691 0.10376 0.10904 0.11239 0.11873 0.11900 0.12013 0.12208 0.12351 0.13062 0.13313 0.14054 0.14085 0.14385 0.14836 0.15117 0.15226 0.15547 0.15744 0.16100 0.16219 0.17007 0.17076 0.17150 0.17599 0.17876 0.18027 0.18539 0.18728 0.18906 0.19284 0.19524 0.19694 0.20218 0.20319 0.20683 0.21127 0.22341 0.22756 0.22943 0.23357 0.23845 0.24309 0.24730 0.25017 0.25507 0.25622 0.26233 0.27033 0.27764 0.27924 0.28646 0.28837 0.29506 0.29919 0.30278 0.30462 0.30716 0.31254 0.31819 0.32432 0.33186 0.33854 0.34294 0.34842 0.34946 0.35168 0.35561 0.36228 0.36849 0.37518 0.37651 0.37995 0.38518 0.39157 0.39779 0.39933 0.40602 0.40880 0.41050 0.41663 0.42266 0.42321 0.42583 0.44279 0.44357 0.44980 0.45839 0.46027 0.46551 0.46863 0.47490 0.48229 0.49179 0.49680 0.50090 0.51213 0.52233 0.52945 0.53519 0.54382 0.54978 0.55582 0.56040 0.58254 0.58442 0.59007 0.63163 0.64651 0.65608 0.67282 0.67367 0.68406 0.70334 0.72749 0.74282 0.74732 0.76039 0.78815 0.81278 0.84063 0.84520 0.86733 0.87159 0.87558 0.87803 0.89182 0.90061 0.91002 0.93090 0.93332 0.93614 0.96348 0.96581 0.98604 0.99777 1.00283 1.00645 1.01338 1.02025 1.02834 1.03237 1.04703 1.05053 1.06018 1.06463 1.07615 1.08527 1.09296 1.09532 1.10149 1.11064 1.11603 1.11891 1.13563 1.14624 1.15502 1.16912 1.17093 1.18292 1.18817 1.19338 1.20361 1.21727 1.21937 1.22276 1.25195 1.26642 1.27601 1.29752 1.32655 1.34597 1.36302 1.37172 1.37427 1.37587 1.41034 1.45943 1.47141 1.51763 1.53415 1.58485 22.31354 22.49195 22.50422 22.52616 22.55691 22.58671 22.59201 22.61295 22.62411 22.63517 22.63749 22.64515 22.64822 22.65458 22.67332 22.67894 22.69535 22.71219 22.75268 22.78209 22.83601 31.54350 31.56817 31.58058 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 57 N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.116179 -0.427346 -0.030664 -0.065595 -0.409075 -0.396291 -0.371140 -0.709491 0.220286 -0.313923 -0.319449 0.314800 0.290626 -0.071869 -0.587050 0.322851 -0.674560 -0.672452 0.375366 -0.554447 -0.553600 -0.868762 -0.827824 -0.816462 0.223968 0.214971 0.197257 0.223786 0.195199 0.197430 0.195462 0.294657 0.199942 0.237027 0.216621 0.202244 0.187057 0.215013 0.187338 0.241799 0.221541 0.207984 0.208695 0.209726 0.209090 0.212327 0.262176 0.238414 0.239848 0.232979 0.228092 0.228766 0.224026 0.225957 0.223271 0.237316 0.222269 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 N N N C C C C C C C C C C C C C C C C C C C C C -0.116179 -0.132688 -0.030664 0.158373 0.003152 0.022693 0.021752 -0.055901 0.220286 0.075378 0.082902 0.314800 0.290626 -0.071869 -0.345251 0.322851 -0.036340 -0.041308 0.375366 -0.292271 -0.315186 -0.167843 -0.149075 -0.133607 0.00000 1.66649723e+00 -1.04548761e+00 2.81475107e-01 3.21068709e+02 2.30224951e+01 2.88114439e+02 2.17030000e+01 -4.22050549e+00 1.83159718e+02 -13.6499 -7.9396 -3.4097 0.0005 0.0006 0.0008 8.1452 13.1055 23.6527 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.8262 12.8824 23.4694 37.9071 46.3576 68.4862 73.6321 79.6266 85.8042 107.3618 127.0351 134.2108 139.8299 166.2189 186.8454 190.9008 194.2130 201.8454 202.8601 229.4296 235.5034 244.7369 285.3415 291.0480 292.2771 311.0719 317.0112 326.3557 343.6609 349.3779 367.2175 395.1120 419.9416 436.7621 443.9705 456.9643 461.9542 479.3098 523.1338 545.5115 556.9212 575.7259 611.8157 643.9299 654.6101 695.0209 695.3050 718.1270 749.6790 768.1024 786.1332 793.3928 795.4684 800.3186 846.3794 884.2793 890.2252 902.5122 913.4800 920.3369 924.9838 940.9123 954.2762 987.1441 992.2949 1004.6160 1016.6752 1027.7650 1034.0120 1040.7426 1048.5738 1053.1365 1071.8001 1080.1818 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