Gaussian 09 GINC-KIMIK2033 CBGUSER 000259539 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 320.25889999999976 0 1 AuxInfo=1/0/N:18,19,17,8,9,26,24,25,21,22,23,16,20,12,11,4,10,14,7,13,6,15,5,2,3,1/E:(1,2)(4,5)(7,8)(10,11)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:54ONNCC3C3C3CCCC3C3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s3;s3;s2;s2;s1s4;s5;s7s11;s5;s6;s1s14;s6;s7;s8;s9;s15;s16s20;s13;s13;s22;s23;s24s25;s4;s4;s8;s8;s9;s9;s10;s10;s11;s12;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3178.inp" -scrdir="/scratch/" chk=000259539.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 000259539 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 16 14 14 12 12 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 17 18 18 18 19 19 19 20 20 21 22 22 23 23 24 24 25 25 26 10 15 4 8 9 5 6 7 10 27 28 11 13 14 16 12 17 18 29 30 19 31 32 33 34 12 35 36 22 23 15 37 20 21 38 39 40 41 42 43 44 45 46 47 21 48 49 24 50 25 51 26 52 26 53 54 1.4666 1.3678 1.495 1.5016 1.4995 1.4219 1.4387 1.4163 1.5362 1.1117 1.1116 1.3923 1.4627 1.4057 1.402 1.3922 1.4777 1.5292 1.1134 1.1114 1.5291 1.1142 1.1113 1.1023 1.102 1.4265 1.0717 1.0704 1.4056 1.4052 1.3991 1.0873 1.4137 1.4024 1.0868 1.1008 1.1005 1.101 1.0948 1.099 1.0959 1.0947 1.0989 1.0958 1.3888 1.0866 1.0913 1.3968 1.0892 1.3966 1.0895 1.3986 1.0887 1.3989 1.0888 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 8 5 5 6 2 2 2 10 10 27 3 3 11 3 3 14 3 3 12 2 2 2 18 18 29 2 2 2 19 19 31 1 1 1 4 4 33 5 5 12 7 7 11 5 5 22 6 6 15 1 1 14 6 6 21 7 7 7 39 39 40 8 8 8 42 42 43 9 9 9 45 45 46 15 15 21 16 16 20 13 13 24 13 13 25 22 22 26 23 23 26 24 24 25 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 15 8 9 9 6 7 7 10 27 28 27 28 28 11 13 13 14 16 16 12 17 17 18 29 30 29 30 30 19 31 32 31 32 32 4 33 34 33 34 34 12 35 35 11 36 36 22 23 23 15 37 37 14 20 20 21 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 21 48 48 20 49 49 24 50 50 25 51 51 26 52 52 26 53 53 25 54 54 118.4655 111.1345 112.1457 111.8514 125.6061 108.1579 126.1574 106.1688 111.7665 114.2153 109.3933 109.8253 105.4556 107.5784 124.1288 128.2675 118.9952 119.6784 121.3264 107.7624 123.4836 128.7435 109.8661 108.3161 112.7628 108.9802 110.2008 106.5851 110.0486 107.8425 112.8321 109.0601 110.3054 106.6047 102.1772 109.2496 108.676 112.6223 113.0451 110.6363 108.2654 126.1816 125.5488 108.2319 126.3429 125.4252 119.2476 121.0743 119.6628 117.9347 120.0752 121.9886 125.1067 113.0482 121.8437 119.185 120.6728 120.135 111.4134 112.8506 110.826 107.4937 107.0436 106.92 111.0308 110.8779 112.0917 107.9011 107.9077 106.829 111.0278 110.8218 112.1976 107.8856 107.8451 106.8571 118.597 119.3941 122.0084 121.1086 119.2129 119.6776 120.0022 119.7431 120.2547 119.9783 119.8568 120.1648 120.2135 119.8114 119.9751 120.2479 119.7811 119.9708 119.8947 120.0594 120.0457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 10 10 8 8 8 9 9 9 4 4 4 9 9 9 4 4 4 8 8 8 6 6 7 7 5 5 7 7 5 5 6 6 2 2 2 27 27 27 28 28 28 3 3 13 13 3 3 11 11 3 3 16 16 3 3 14 14 3 3 17 17 3 3 3 12 12 12 2 2 2 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 5 5 35 35 5 5 23 23 5 5 22 22 6 6 37 37 1 1 14 14 6 6 38 38 15 15 48 48 13 13 50 50 13 13 51 51 22 22 52 52 23 23 53 53 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 10 10 10 15 15 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 12 12 12 12 22 22 22 22 23 23 23 23 15 15 15 15 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 4 33 34 14 20 10 27 28 10 27 28 18 29 30 18 29 30 19 31 32 19 31 32 11 13 11 13 14 16 14 16 12 17 12 17 1 33 34 1 33 34 1 33 34 12 35 12 35 22 23 22 23 15 37 15 37 21 38 21 38 11 36 11 36 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 7 36 7 36 24 50 24 50 25 51 25 51 1 20 1 20 21 48 21 48 20 49 20 49 16 49 16 49 26 52 26 52 26 53 26 53 25 54 25 54 24 54 24 54 -176.901 -57.4178 63.3853 -2.3216 178.1127 97.8854 -142.9029 -23.2851 -136.0888 -16.8771 102.7407 -159.3041 -40.3645 77.3437 74.5071 -166.5533 -48.8452 71.599 -169.542 -52.0744 -162.7662 -43.9072 73.5604 -177.5707 4.1278 -0.6387 -178.9402 47.5506 -132.3872 -128.838 51.2242 0.6022 -178.3128 177.5128 -1.4022 -170.2074 72.7077 -53.6052 69.0364 -48.0485 -174.3614 -46.2558 -163.3406 70.3465 0.4302 -178.854 178.6394 -0.6448 -131.1726 50.2526 50.8898 -127.685 -179.7248 -0.1586 0.212 179.7781 -179.7011 1.2734 0.3626 -178.6629 -0.3363 179.6323 178.5034 -1.528 -90.0705 30.9702 150.8507 91.2543 -147.705 -27.8245 170.3252 50.3846 -68.9052 51.7943 -68.1463 172.564 -64.8331 175.2263 55.9366 170.6713 50.7894 -68.5684 52.561 -67.3209 173.3214 -64.1967 175.9214 56.5637 -0.0601 179.971 179.2298 -0.7392 -178.7915 1.2145 -0.1963 179.8097 178.8524 -1.0421 0.2834 -179.6111 179.7642 -0.7063 0.2069 179.7364 -179.8074 -0.0512 0.6109 -179.6329 -0.466 179.8909 178.5649 -1.0782 -0.0085 179.633 -179.7579 -0.1165 -0.0153 179.9767 179.9786 -0.0293 -0.1595 -179.9994 179.7346 -0.1052 0.1406 179.965 -179.8514 -0.0271 -0.0529 -179.8773 179.7866 -0.0378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 295 324 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 54 54 54 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= 22578 NPrTT= 114156 LenC2= 19086 LenP2D= 57786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 5.62D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 295 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00215 0.00301 0.00327 0.00397 0.00516 0.00551 0.00743 0.00814 0.01256 0.01340 0.01509 0.01608 0.01707 0.01796 0.01872 0.01913 0.02001 0.02022 0.02034 0.02042 0.02054 0.02062 0.02068 0.02075 0.02078 0.02093 0.02105 0.02108 0.02114 0.02118 0.02122 0.02137 0.02153 0.02214 0.03066 0.03613 0.04288 0.04519 0.04624 0.05391 0.05417 0.05442 0.05503 0.05535 0.05606 0.05625 0.05693 0.05794 0.07146 0.07505 0.08900 0.09398 0.09451 0.10895 0.12609 0.12768 0.12930 0.13361 0.14828 0.15831 0.15923 0.15970 0.15977 0.15998 0.15998 0.15999 0.16000 0.16000 0.16001 0.16007 0.16011 0.16023 0.16031 0.16040 0.16050 0.16056 0.16091 0.16385 0.19170 0.20029 0.21647 0.21940 0.21998 0.22012 0.22613 0.22821 0.22918 0.23292 0.23617 0.23969 0.24538 0.24594 0.24849 0.24949 0.24971 0.25604 0.26010 0.27842 0.28966 0.29461 0.29600 0.29996 0.32079 0.32236 0.32275 0.32385 0.32406 0.32481 0.32829 0.33314 0.33449 0.33471 0.33572 0.33596 0.33689 0.33802 0.33985 0.34156 0.34244 0.34327 0.34466 0.34550 0.34677 0.34830 0.34938 0.34962 0.34975 0.35031 0.35108 0.35193 0.35286 0.35554 0.36792 0.37067 0.37425 0.38141 0.39422 0.39640 0.40958 0.41182 0.41517 0.41660 0.41986 0.42978 0.44481 0.44681 0.44970 0.45156 0.45645 0.45814 0.46236 0.46709 0.47579 0.48402 0.51730 RFO step: Lambda=-3.19525598D-08. 1 2 0.00104024 0.00000045 0.00000023 0.00000010 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 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 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2.06981 2.66457 2.07078 2.66634 2.06799 2.67421 2.07144 2.67317 2.07131 2.07049 2.05896 1.96325 1.98163 1.98144 2.20104 1.90811 2.16230 1.91928 1.91652 1.96439 1.89484 1.90410 1.86279 1.86360 2.18718 2.23041 2.07649 2.09626 2.11040 1.87368 2.15054 2.25776 1.97550 1.87889 1.94184 1.89281 1.91652 1.85315 1.96781 1.87888 1.94434 1.89335 1.91757 1.85744 1.85983 1.92521 1.91373 1.92830 1.93716 1.89957 1.89145 2.17808 2.21142 1.88788 2.18013 2.21517 2.07510 2.14913 2.05827 2.08139 2.07452 2.12722 2.16609 2.01671 2.10036 2.07812 2.09277 2.11207 1.97024 1.95758 1.90299 1.86679 1.87759 1.88518 1.92610 1.92296 1.95501 1.89808 1.87657 1.88339 1.92849 1.92058 1.95378 1.89934 1.87702 1.88297 2.08616 2.07247 2.12455 2.10976 2.08813 2.08520 2.11408 2.07691 2.09204 2.10873 2.09166 2.08262 2.10016 2.08778 2.09518 2.10522 2.08390 2.09401 2.07983 2.10173 2.10162 -3.10927 -1.01568 1.07604 -0.02407 3.12550 1.53711 -2.66211 -0.58967 -2.46561 -0.38165 1.69079 -2.69631 -0.60467 1.41899 1.30632 -2.88523 -0.86156 1.29318 -2.90238 -0.87220 -2.71862 -0.63099 1.39919 -2.99093 0.21428 -0.00903 -3.08700 0.96065 -2.18982 -1.99918 1.13354 0.00964 -3.08376 2.99586 -0.09755 -3.02752 1.16407 -0.94482 1.15853 -0.93307 -3.04196 -0.86524 -2.95684 1.21745 0.00493 -3.06886 3.08083 0.00704 -2.62193 0.56004 0.59677 -2.50445 -3.13551 -0.00511 0.01502 -3.13776 -3.13173 0.03249 0.00082 -3.11815 -0.00645 3.13241 3.08300 -0.06133 -1.25484 0.85557 2.94272 1.94626 -2.22652 -0.13937 3.10558 1.00927 -1.08741 1.02192 -1.07440 3.11211 -0.99597 -3.09229 1.09422 3.11327 1.01539 -1.07834 1.03403 -1.06385 3.12560 -0.98986 -3.08774 1.10171 0.00092 -3.13786 3.07306 -0.06573 -3.10026 0.06057 0.00306 -3.11929 3.10861 -0.01227 0.00703 -3.11385 3.13027 -0.01966 0.00022 3.13348 -3.14077 -0.00317 0.00847 -3.13711 -0.01231 -3.13958 3.10640 -0.02087 0.00771 3.13500 -3.12977 -0.00248 -0.01115 -3.14026 3.11103 -0.01807 -0.00914 -3.13955 3.11185 -0.01856 0.00903 -3.13369 3.13808 -0.00463 0.00102 -3.13945 3.13136 -0.00911 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000007 0.004776 0.001040 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.579044e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 17 18 18 18 19 19 19 20 20 21 22 22 23 23 24 24 25 25 26 10 15 4 8 9 5 6 7 10 27 28 11 13 14 16 12 17 18 29 30 19 31 32 33 34 12 35 36 22 23 15 37 20 21 38 39 40 41 42 43 44 45 46 47 21 48 49 24 50 25 51 26 52 26 53 54 1.4781 1.3989 1.4837 1.4889 1.4868 1.4219 1.4428 1.4133 1.5344 1.1039 1.1148 1.4056 1.4734 1.4158 1.4124 1.4013 1.5031 1.5406 1.1066 1.1199 1.5403 1.105 1.1196 1.1069 1.1091 1.4329 1.0891 1.0892 1.4259 1.4254 1.4153 1.0927 1.419 1.4154 1.0939 1.1066 1.1061 1.1027 1.1061 1.1039 1.105 1.1061 1.1038 1.1054 1.4073 1.094 1.0953 1.41 1.0958 1.4109 1.0943 1.4151 1.0962 1.4146 1.0961 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 4 4 8 5 5 6 2 2 2 10 10 27 3 3 11 3 3 14 3 3 12 2 2 2 18 18 29 2 2 2 19 19 31 1 1 1 4 4 33 5 5 12 7 7 11 5 5 22 6 6 15 1 1 14 6 6 21 7 7 7 39 39 40 8 8 8 42 42 43 9 9 9 45 45 46 15 15 21 16 16 20 13 13 24 13 13 25 22 22 26 23 23 26 24 24 25 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 15 8 9 9 6 7 7 10 27 28 27 28 28 11 13 13 14 16 16 12 17 17 18 29 30 29 30 30 19 31 32 31 32 32 4 33 34 33 34 34 12 35 35 11 36 36 22 23 23 15 37 37 14 20 20 21 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 21 48 48 20 49 49 24 50 50 25 51 51 26 52 52 26 53 53 25 54 54 117.9657 112.4815 113.5308 113.5182 126.1121 109.3255 123.8904 109.9719 109.7997 112.5528 108.558 109.1047 106.7323 106.7763 125.3163 127.793 118.9748 120.1067 120.9164 107.3553 123.2166 129.3595 113.1887 107.6572 111.2585 108.448 109.8079 106.1753 112.75 107.6518 111.4013 108.478 109.8684 106.4248 106.5584 110.3072 109.6484 110.4785 111.001 108.834 108.3727 124.7874 126.7103 108.1671 124.909 126.9238 118.8947 123.1354 117.9312 119.2541 118.859 121.8837 124.1073 115.5481 120.343 119.0676 119.9055 121.0139 112.884 112.1568 109.0322 106.9612 107.5793 108.0171 110.3542 110.1779 112.0158 108.7523 107.5189 107.9115 110.49 110.0408 111.9466 108.8248 107.5447 107.8881 119.5284 118.7467 121.7245 120.8797 119.6432 119.4721 121.1275 118.9975 119.8658 120.8204 119.842 119.3271 120.3297 119.6207 120.0457 120.6203 119.4004 119.9762 119.1666 120.4205 120.4129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 10 10 8 8 8 9 9 9 4 4 4 9 9 9 4 4 4 8 8 8 6 6 7 7 5 5 7 7 5 5 6 6 2 2 2 27 27 27 28 28 28 3 3 13 13 3 3 11 11 3 3 16 16 3 3 14 14 3 3 17 17 3 3 3 12 12 12 2 2 2 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 5 5 35 35 5 5 23 23 5 5 22 22 6 6 37 37 1 1 14 14 6 6 38 38 15 15 48 48 13 13 50 50 13 13 51 51 22 22 52 52 23 23 53 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 10 10 10 15 15 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 12 12 12 12 22 22 22 22 23 23 23 23 15 15 15 15 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 4 33 34 14 20 10 27 28 10 27 28 18 29 30 18 29 30 19 31 32 19 31 32 11 13 11 13 14 16 14 16 12 17 12 17 1 33 34 1 33 34 1 33 34 12 35 12 35 22 23 22 23 15 37 15 37 21 38 21 38 11 36 11 36 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 7 36 7 36 24 50 24 50 25 51 25 51 1 20 1 20 21 48 21 48 20 49 20 49 16 49 16 49 26 52 26 52 26 53 26 53 25 54 25 54 24 54 24 -178.1458 -58.1983 61.6449 -1.3605 179.0898 88.0374 -152.5732 -33.8329 -141.3278 -21.9384 96.8019 -154.498 -34.6546 81.2923 74.8609 -165.2957 -49.3488 74.0942 -166.2956 -49.9735 -155.7886 -36.1784 80.1438 -171.3688 12.2728 -0.5172 -176.8757 55.0266 -125.4836 -114.5604 64.9294 0.5724 -176.6697 171.671 -5.5711 -173.4982 66.665 -54.1648 66.3572 -53.4795 -174.3093 -49.5987 -169.4354 69.7348 0.2628 -175.8302 176.5024 0.4095 -150.222 32.0896 34.1915 -143.4969 -179.6545 -0.2931 0.86 -179.7787 -179.4332 1.8624 0.0466 -178.6578 -0.401 179.4664 176.6147 -3.518 -71.9198 48.9957 168.5827 111.4855 -127.5991 -8.012 177.9441 57.8354 -62.2985 58.5541 -61.5546 178.3115 -57.0587 -177.1674 62.6987 178.3827 58.1851 -61.7809 59.2513 -60.9462 179.0878 -56.7094 -176.9069 63.1271 0.0851 -179.7788 176.0823 -3.7816 -177.6318 3.4721 0.1774 -178.7188 178.1108 -0.7018 0.4015 -178.4111 179.3464 -1.1243 0.0052 179.5344 -179.9488 -0.1762 0.4833 -179.7441 -0.7053 -179.8863 177.9842 -1.1967 0.4427 179.625 -179.3229 -0.1405 -0.6402 -179.925 178.2465 -1.0384 -0.5241 -179.8839 178.2945 -1.0653 0.5168 -179.5458 179.7986 -0.264 0.0594 -179.8779 179.4156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.25889999999976 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 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 1 -2.5331 -0.6473 0.3551 2.6385 -145.1185 -149.7599 -150.5926 -9.0053 1.5218 -0.8421 3.3719 -1.2696 -2.1023 -9.0053 1.5218 -0.8421 8.6514 16.9655 33.6374 30.1777 -24.5235 -0.8658 40.2653 3.6114 12.7461 -12.0648 -9595.0636 -3682.2193 -1931.3883 384.7850 91.9776 396.1448 86.8328 122.6959 89.6581 -2212.9880 -1915.4974 -842.4920 57.9197 37.2133 173.4919 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.25889999999976 AuxInfo=1/0/N:18,19,17,8,9,26,24,25,21,22,23,16,20,12,11,4,10,14,7,13,6,15,5,2,3,1/E:(1,2)(4,5)(7,8)(10,11)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:54ONNCC3C3C3CCCC3C3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s3;s3;s2;s2;s1s4;s5;s7s11;s5;s6;s1s14;s6;s7;s8;s9;s15;s16s20;s13;s13;s22;s23;s24s25;s4;s4;s8;s8;s9;s9;s10;s10;s11;s12;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2372698 0.1161885 0.1019679 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= 307 307 307 307 307 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 22578 NPrTT= 114156 LenC2= 18967 LenP2D= 57112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 5.66D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 308 308 308 308 308 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1075.99786790913 -1076.13186835270 -0.134000443572 -1076.38464726435 -0.252778911648 -1075.69679346072 0.687853803632 -1076.40010751450 -0.703314053778 -1076.47693711387 -0.076829599372 -1076.47776819023 -0.000831076365 -1076.47787316817 -0.000104977934 -1076.47787790254 -0.000004734371 -1076.47794071199 -0.000062809455 -1076.47795135130 -0.000010639304 -1076.47794645331 0.000004897982 -1076.47795288363 -0.000006430317 -1076.47795305033 -0.000000166703 -1076.47795305214 -0.000000001809 -1076.47795305237 -0.000000000231 -1076.47795305248 -0.000000000101 -1076.47795305239 0.000000000082 -1076.47795305 18 1.071768392794e+03 -7.024132529155e+03 2.615096237263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 939524096 MDV= 939318891 LenX= 939318891 LenY= 939218594 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. -9.96601646e-01 -2.54674604e-01 1.39688066e-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 8 7 7 6 6 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 -0.010391153 0.001148339 0.001625231 -0.016639510 -0.009260162 0.009054446 0.006211911 0.003946500 -0.003222918 0.004214895 0.010519562 -0.007939480 -0.001531886 -0.004702537 0.000557407 0.009902716 0.003907679 -0.009507399 -0.004356348 0.006282486 0.002310828 0.010806278 0.004369252 -0.002231368 0.004103424 0.002636341 -0.011296595 -0.006366375 -0.008441202 0.013975675 -0.002267329 -0.005819293 -0.001699923 -0.005226406 0.003364178 0.004177150 0.007221343 -0.008747300 -0.004101076 -0.000522003 0.001018684 -0.002475033 0.001572147 -0.007992927 0.010086205 0.005781046 -0.000633208 0.000096749 0.000966792 -0.013758088 -0.000574077 0.000283980 0.000033828 -0.004246876 0.000684156 0.003717896 -0.000445569 0.000058821 0.000938440 -0.001162591 0.006124839 -0.008362450 0.007920733 0.000451116 0.002661274 -0.006291666 0.000420758 -0.002920648 0.007063121 -0.004200591 0.007138451 -0.006638817 0.000109981 -0.000682689 0.010417384 -0.006674718 0.008311591 0.004159316 0.001193946 -0.000105230 -0.005425843 -0.000181726 -0.000069342 -0.003596808 -0.001455192 0.003887541 0.001779701 -0.002545867 -0.001091788 0.003269880 0.003859560 -0.001659235 0.004444538 -0.001820633 -0.003271046 0.002463090 -0.001928911 0.003982963 -0.002665108 -0.003054847 0.001812705 -0.004862618 0.002395848 0.012076093 -0.003432904 0.009473313 -0.005379198 -0.008413928 -0.000612502 0.001065698 -0.002520703 0.004373805 0.000336237 -0.000503214 0.002604356 -0.003671883 0.003358764 -0.002061110 -0.000812497 0.001411101 0.001548134 0.001057028 -0.001796155 -0.003517747 -0.004648694 -0.004818610 0.004228738 0.000050378 0.000581914 -0.005100686 0.002764134 0.000033878 -0.005045063 0.004821943 0.003073959 0.001108655 0.000131467 -0.004235584 0.002074816 -0.001660269 0.005627381 -0.003877044 -0.000917024 0.002303003 0.001032921 -0.001796109 0.002292720 0.000320004 -0.001630607 -0.004006743 0.002225156 -0.001992914 0.001927443 -0.002603267 0.003245019 -0.002971409 -0.000163834 0.000678932 0.004899179 -0.003208706 0.004121701 0.002172221 0.016639510 0.004974654 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1076.49025132371 -1076.49025838138 -0.000007057669 -1076.49025835828 0.000000023102 -1076.49025840659 -0.000000048313 -1076.49025841241 -0.000000005822 -1076.49025841404 -0.000000001630 -1076.49025841409 -0.000000000048 -1076.49025841414 -0.000000000050 -1076.49025841 8 1.070881554188e+03 -6.951865977483e+03 2.579411349019e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 939524096 MDV= 939318891 LenX= 939318891 LenY= 939218594 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V -18.791501 -14.043241 -13.988513 -9.969476 -9.953644 -9.949104 -9.925535 -9.921980 -9.921839 -9.920894 -9.918969 -9.914602 -9.913505 -9.910070 -9.907401 -9.907319 -9.898884 -9.898301 -9.897228 -9.896294 -9.895656 -9.893683 -9.883269 -9.881763 -9.880645 -9.879554 -0.968209 -0.897656 -0.836587 -0.784646 -0.768767 -0.726376 -0.702689 -0.699976 -0.686840 -0.674084 -0.666928 -0.665685 -0.658321 -0.634646 -0.601188 -0.579944 -0.562623 -0.560005 -0.542838 -0.537896 -0.535227 -0.511240 -0.502655 -0.498218 -0.470252 -0.459153 -0.445144 -0.440880 -0.431824 -0.427959 -0.416250 -0.406462 -0.399593 -0.397914 -0.395216 -0.390962 -0.380213 -0.377522 -0.376078 -0.368968 -0.365144 -0.361858 -0.351637 -0.349163 -0.344415 -0.338770 -0.336246 -0.333113 -0.331441 -0.323985 -0.319782 -0.315150 -0.312147 -0.309331 -0.306573 -0.299806 -0.295793 -0.291605 -0.289952 -0.282357 -0.275169 -0.240473 -0.227094 -0.217974 -0.204531 -0.194307 -0.164211 -0.162409 -0.050668 -0.041359 -0.034773 -0.025434 0.019581 0.047261 0.050737 0.075059 0.082529 0.085524 0.088375 0.093973 0.098707 0.103016 0.105112 0.113847 0.117674 0.123022 0.124841 0.129140 0.133080 0.136530 0.137816 0.138489 0.143074 0.144438 0.145826 0.149441 0.155498 0.158298 0.160469 0.163228 0.167874 0.171708 0.175415 0.179522 0.180972 0.186997 0.188411 0.188854 0.192452 0.193063 0.199382 0.205845 0.206874 0.211093 0.214452 0.219949 0.222731 0.223578 0.229440 0.237123 0.241068 0.250712 0.257615 0.259018 0.266405 0.268824 0.271660 0.273368 0.280920 0.290085 0.293030 0.296227 0.299971 0.303547 0.307309 0.312300 0.320816 0.325834 0.332878 0.336839 0.338626 0.340601 0.343279 0.346453 0.355840 0.359744 0.362932 0.370359 0.373726 0.376810 0.377573 0.380435 0.384714 0.390123 0.394132 0.399178 0.401747 0.403966 0.407771 0.416098 0.420075 0.425294 0.428292 0.432839 0.438568 0.441200 0.448771 0.454051 0.457270 0.462388 0.466648 0.469023 0.476232 0.484381 0.487464 0.494831 0.496754 0.499714 0.519656 0.523769 0.527295 0.552899 0.556058 0.572922 0.576810 0.596471 0.609400 0.610197 0.618697 0.629054 0.629500 0.639776 0.654955 0.667093 0.674753 0.682378 0.689402 0.705877 0.710499 0.721586 0.726169 0.748986 0.783459 0.791727 0.799931 0.829446 0.843386 0.870574 0.872945 0.885468 0.891049 0.900149 0.906536 0.918311 0.925945 0.931925 0.942099 0.942866 0.954108 0.959742 0.963854 0.971842 0.986113 0.997965 1.006488 1.017200 1.033090 1.044525 1.049162 1.065418 1.071974 1.078874 1.083226 1.090146 1.093827 1.096841 1.110345 1.117461 1.120283 1.125020 1.132964 1.136719 1.147932 1.171733 1.183002 1.192736 1.205560 1.221393 1.229527 1.246893 1.272754 1.294386 1.310573 1.313291 1.354077 1.364898 1.368758 1.404027 1.424172 1.496861 1.509817 1.521458 1.561613 1.815755 22.285155 22.354432 22.454226 22.494363 22.514988 22.530408 22.550443 22.554107 22.559005 22.565122 22.592460 22.627333 22.628981 22.643586 22.648194 22.652458 22.654834 22.688888 22.703490 22.722040 22.767923 22.779211 22.790933 31.535822 31.566118 41.570113 29.115959 22.044902 22.049866 15.956439 15.955697 15.958101 15.957127 15.955164 15.957228 15.959303 15.959322 15.955865 15.954530 15.952881 15.954426 15.954315 15.955805 15.955701 15.956290 15.954657 15.954311 15.956096 15.957117 15.957106 15.954838 15.955225 2.526208 1.818490 1.720659 1.548784 1.495625 1.624750 1.553919 1.574395 1.393678 1.656827 1.556739 1.597014 1.656628 1.603754 1.612080 1.525940 1.592593 1.416071 1.441151 1.505986 1.533013 1.334254 1.478474 1.503104 1.185912 1.418815 1.273796 1.070097 1.261035 1.301742 1.313518 1.150759 1.318353 1.126066 1.331228 1.205959 1.166698 1.277202 1.086280 1.297909 1.182233 1.236726 1.285482 1.231540 1.283940 1.198919 1.363586 1.251181 1.223420 1.250871 1.201580 1.355165 1.173790 1.215559 1.179246 1.418336 1.361463 1.379536 1.379486 1.900384 1.459319 1.188658 1.165558 1.158246 1.539245 1.605999 1.291737 1.705798 1.448879 1.460264 1.498491 1.482216 1.718920 1.736636 1.845756 1.216067 1.082578 1.056066 1.266625 1.499047 1.276533 1.443131 1.229025 1.482450 1.290527 1.327969 1.445068 1.346012 1.261797 1.120313 1.198790 1.144176 1.144921 1.300957 1.182374 1.236483 1.210538 1.377370 1.247931 1.269295 1.377754 0.979476 1.279041 1.313914 1.209049 1.161979 1.287767 1.140771 1.645428 1.254566 1.427846 1.318804 1.320530 1.609283 1.403350 1.225149 1.378089 1.078895 1.398313 1.382960 1.382352 1.405006 1.497249 1.290055 1.375643 1.292048 1.378334 1.337278 1.463773 1.450980 1.476188 1.365445 1.512026 1.487805 1.438349 1.469356 1.530057 1.459716 1.552775 1.840358 1.532936 1.883927 1.968584 1.692275 1.386345 1.898842 1.809904 1.569357 1.787275 1.536557 2.021291 1.729202 1.786569 2.046089 2.025147 1.809620 2.205131 2.012606 1.901445 1.885167 1.828821 1.799837 1.782090 1.831505 2.184132 1.823266 1.933565 2.047292 1.961899 1.977570 1.841026 2.435755 1.958172 2.139698 1.999448 1.968287 2.225183 2.255910 2.115886 1.894439 2.116121 1.976624 2.239264 2.531803 2.147089 2.238584 2.056206 2.254722 2.936655 2.254284 2.452183 2.907321 2.175617 1.898897 2.814454 2.334455 2.056435 2.237144 2.093974 2.443679 2.271033 2.610392 2.393193 2.287099 2.410701 2.391528 2.727657 2.805530 2.715030 2.856264 2.907427 2.918617 2.951864 2.930445 2.896165 2.874916 2.904797 2.983556 2.944599 2.898406 2.931284 2.917991 2.975457 2.962810 2.952157 2.785222 2.762160 2.936981 2.621138 2.623190 2.726491 2.727175 2.651534 2.706281 2.793755 2.733958 2.654917 2.684418 2.630747 2.673044 2.804258 2.631584 2.671340 2.731326 2.652604 2.627250 2.703255 2.743169 2.926546 2.901322 2.758904 2.891437 2.672312 2.839984 2.739079 2.733103 2.782743 2.837667 2.931494 3.309576 3.031147 3.538748 4.218474 5.369224 57.408374 57.407219 57.408905 57.403806 57.410738 57.405637 57.407029 57.410422 57.405088 57.406212 57.408069 57.398513 57.380530 57.382704 57.391383 57.386475 57.391809 57.396441 57.399489 57.395859 57.387315 57.384336 57.379514 80.072377 80.070531 105.841278 1.070881554188D+03 PT11062.100S 2018-02-21T00:35:54.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 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 1.13228 0.85937 0.94192 0.89948 1.04672 1.20522 1.20218 0.23372 0.37000 0.36675 1.15952 0.83077 0.83734 0.78347 1.03122 0.97517 0.96982 0.23736 0.14909 0.14082 1.15919 0.83097 0.82148 0.76788 1.04879 0.97857 1.05681 0.25932 0.13689 0.29463 1.17433 0.81412 0.73097 0.66644 0.84666 0.91995 0.86466 0.06935 0.17627 0.13291 1.17427 0.81402 0.75303 0.32535 0.91165 0.80081 0.89460 0.06796 -0.08884 0.09844 1.17435 0.81396 0.76133 0.34562 0.88827 0.85599 0.84254 -0.16828 0.09944 -0.02774 1.17434 0.81420 0.75933 0.27460 0.82290 0.90970 0.84420 0.05629 -0.09983 0.08775 1.17437 0.81424 0.73541 0.61471 0.91202 0.85909 0.84702 0.17252 0.13651 0.06634 1.17436 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0.82836 0.87142 -0.05676 0.21073 0.15158 1.17436 0.81397 0.75208 0.54753 0.81745 0.86687 0.94387 0.16916 0.12656 0.22441 1.17436 0.81393 0.75298 0.53576 0.82741 0.87599 0.92441 0.20827 0.15548 0.10219 1.17439 0.81412 0.75503 0.51033 0.82316 0.86979 0.92904 0.19115 0.15624 0.00825 1.17438 0.81411 0.75498 0.51145 0.81555 0.86302 0.94414 0.14221 0.06758 0.15226 1.17438 0.81415 0.75442 0.52040 0.82733 0.87449 0.92125 0.19848 0.17243 -0.00610 0.51297 0.26706 0.51195 0.26281 0.51490 0.27719 0.51500 0.29062 0.51480 0.28208 0.51556 0.29288 0.51482 0.24277 0.51726 0.26317 0.52201 0.21269 0.52273 0.21840 0.51486 0.18842 0.51798 0.22107 0.51144 0.26117 0.50924 0.24115 0.50998 0.24973 0.51402 0.27258 0.51003 0.25668 0.51641 0.27239 0.51400 0.27293 0.51014 0.25618 0.51652 0.27036 0.51474 0.22659 0.51829 0.25204 0.51821 0.22664 0.51876 0.22218 0.51977 0.25184 0.51980 0.25044 0.51988 0.24919 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 O N N C C 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 -0.257639 -0.114585 -0.354511 -0.395662 0.248715 0.414532 0.356533 -0.332215 -0.322654 -0.313176 -0.435359 -0.430006 0.318321 -0.523581 0.387513 -0.424571 -0.816592 -0.689782 -0.689593 -0.422367 -0.186566 -0.436259 -0.370769 -0.231485 -0.239688 -0.251240 0.219971 0.225236 0.207915 0.194385 0.203116 0.191562 0.242412 0.219572 0.265298 0.258868 0.296716 0.260954 0.227395 0.249608 0.240290 0.213404 0.233285 0.211194 0.213070 0.233675 0.213119 0.258675 0.229672 0.255153 0.259056 0.228383 0.229766 0.230936 0.00000 -9.94910 -9.92553 -9.92198 -9.92184 -9.92089 -9.91897 -9.91460 -9.91351 -9.91007 -9.90740 -9.90732 -9.89888 -9.89830 -9.89723 -9.89629 -9.89566 -9.89368 -9.88327 -9.88176 -9.88065 -9.87955 -0.96821 -0.89766 -0.83659 -0.78465 -0.76877 -0.72638 -0.70269 -0.69998 -0.68684 -0.67408 -0.66693 -0.66568 -0.65832 -0.63465 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0.29623 0.29997 0.30355 0.30731 0.31230 0.32082 0.32583 0.33288 0.33684 0.33863 0.34060 0.34328 0.34645 0.35584 0.35974 0.36293 0.37036 0.37373 0.37681 0.37757 0.38043 0.38471 0.39012 0.39413 0.39918 0.40175 0.40397 0.40777 0.41610 0.42007 0.42529 0.42829 0.43284 0.43857 0.44120 0.44877 0.45405 0.45727 0.46239 0.46665 0.46902 0.47623 0.48438 0.48746 0.49483 0.49675 0.49971 0.51966 0.52377 0.52730 0.55290 0.55606 0.57292 0.57681 0.59647 0.60940 0.61020 0.61870 0.62905 0.62950 0.63978 0.65495 0.66709 0.67475 0.68238 0.68940 0.70588 0.71050 0.72159 0.72617 0.74899 0.78346 0.79173 0.79993 0.82945 0.84339 0.87057 0.87295 0.88547 0.89105 0.90015 0.90654 0.91831 0.92594 0.93193 0.94210 0.94287 0.95411 0.95974 0.96385 0.97184 0.98611 0.99797 1.00649 1.01720 1.03309 1.04452 1.04916 1.06542 1.07197 1.07887 1.08323 1.09015 1.09383 1.09684 1.11034 1.11746 1.12028 1.12502 1.13296 1.13672 1.14793 1.17173 1.18300 1.19274 1.20556 1.22139 1.22953 1.24689 1.27275 1.29439 1.31057 1.31329 1.35408 1.36490 1.36876 1.40403 1.42417 1.49686 1.50982 1.52146 1.56161 1.81576 22.28516 22.35443 22.45423 22.49436 22.51499 22.53041 22.55044 22.55411 22.55900 22.56512 22.59246 22.62733 22.62898 22.64359 22.64819 22.65246 22.65483 22.68889 22.70349 22.72204 22.76792 22.77921 22.79093 31.53582 31.56612 41.57011 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V -18.79150 -14.04324 -13.98851 -9.96948 -9.95364 -9.94910 -9.92553 -9.92198 -9.92184 -9.92089 -9.91897 -9.91460 -9.91351 -9.91007 -9.90740 -9.90732 -9.89888 -9.89830 -9.89723 -9.89629 -9.89566 -9.89368 -9.88327 -9.88176 -9.88065 -9.87955 -0.96821 -0.89766 -0.83659 -0.78465 -0.76877 -0.72638 -0.70269 -0.69998 -0.68684 -0.67408 -0.66693 -0.66568 -0.65832 -0.63465 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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 O N N C C 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 -0.269408 -0.109705 -0.365552 -0.402059 0.253296 0.422177 0.333217 -0.328442 -0.324497 -0.294752 -0.412031 -0.417854 0.323532 -0.491250 0.379759 -0.442811 -0.792419 -0.670801 -0.670587 -0.403252 -0.186871 -0.412405 -0.356859 -0.234654 -0.244432 -0.251127 0.222625 0.215598 0.206542 0.191424 0.205315 0.189413 0.235914 0.207977 0.252235 0.247262 0.286500 0.260809 0.228911 0.241961 0.238096 0.208294 0.227625 0.208608 0.207015 0.229217 0.210647 0.253403 0.229274 0.240922 0.253054 0.221537 0.223603 0.226007 0.00000 -9.47360252e-01 -4.33901478e-01 5.56183943e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4079 -1.1029 0.1414 2.6523 -147.1515 -148.9819 -149.6342 -8.4897 2.4157 -0.7161 1.4377 -0.3927 -1.0450 -8.4897 2.4157 -0.7161 -18.4186 21.2902 25.1197 33.2958 -31.7763 -7.6199 44.0126 -3.3641 4.1509 -15.4577 -9636.1725 -3835.7474 -2235.3422 90.7355 75.9432 160.9784 21.8064 46.0754 6.0103 -2292.0229 -1953.1037 -925.4912 25.5934 5.1065 72.6229 0 -1076.4902584 4.664E-9 1.409E-5 1.068876,-0.2919732,-0.7769028,-6.3118855,1.7960037,-0.532418 C01 [X(C23H28N2O1)] -0.9473603 -0.4339015 0.0556184 @ 0.000050837 -0.000020869 0.000010017 0.000006213 -0.000030502 0.000006127 -0.000000658 0.000013764 -0.000019997 0.000009586 0.000014258 0.000009882 0.000012237 -0.000023545 -0.000015867 -0.000009289 -0.000005452 0.000012723 0.000017050 -0.000005971 0.000009751 -0.000003140 -0.000005063 -0.000019526 -0.000007380 0.000030168 -0.000007100 -0.000019276 0.000025473 -0.000011443 0.000017798 0.000028914 0.000048068 -0.000039395 -0.000026409 -0.000014550 -0.000014835 -0.000005887 0.000015760 0.000032766 -0.000011284 -0.000006432 -0.000083611 0.000017312 0.000010159 0.000003417 0.000016551 -0.000020746 0.000005222 0.000026093 0.000013022 0.000002816 -0.000006943 -0.000001035 -0.000005351 -0.000003913 -0.000004306 0.000042377 -0.000009513 -0.000000704 -0.000032008 -0.000001396 0.000008872 -0.000004876 0.000007612 0.000004949 0.000006622 -0.000001561 -0.000017451 0.000003998 -0.000002724 -0.000012031 -0.000007404 0.000011530 0.000005013 0.000000871 -0.000007014 0.000014444 -0.000007585 -0.000008936 -0.000006045 0.000007024 -0.000001433 -0.000007299 0.000001874 0.000007237 0.000005193 0.000001599 0.000006561 0.000002388 0.000002914 -0.000003774 0.000000486 0.000000413 -0.000007060 0.000000716 0.000005106 -0.000003290 0.000002034 -0.000010477 -0.000003466 -0.000001973 0.000009865 0.000000452 -0.000012296 0.000002980 0.000004690 -0.000013134 -0.000003028 0.000000813 -0.000001250 0.000003753 -0.000004470 0.000004838 0.000001479 -0.000005210 0.000007037 -0.000004020 -0.000005218 0.000001458 0.000003312 -0.000001517 -0.000003948 -0.000000453 0.000000090 -0.000002464 0.000007240 0.000002533 0.000001687 -0.000006562 0.000004397 0.000003084 0.000000854 0.000001669 -0.000001294 0.000003717 -0.000001038 -0.000008942 -0.000000852 -0.000000762 0.000007160 -0.000011873 -0.000000163 0.000001885 0.000004423 0.000000012 0.000000667 0.000003988 -0.000002252 -0.000004479 0.000001831 -0.000006531 0.000004467 -0.000002074 0.000002693 -0.000000638 0.000001883 -0.000004347 0.000003602 -0.000001917 0.000004693 -0.000000540 320.25889999999976 AuxInfo=1/0/N:18,19,17,8,9,26,24,25,21,22,23,16,20,12,11,4,10,14,7,13,6,15,5,2,3,1/E:(1,2)(4,5)(7,8)(10,11)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:54ONNCC3C3C3CCCC3C3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s3;s3;s2;s2;s1s4;s5;s7s11;s5;s6;s1s14;s6;s7;s8;s9;s15;s16s20;s13;s13;s22;s23;s24s25;s4;s4;s8;s8;s9;s9;s10;s10;s11;s12;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000259539 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C23H28N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.25889999999976 0 1 AuxInfo=1/0/N:18,19,17,8,9,26,24,25,21,22,23,16,20,12,11,4,10,14,7,13,6,15,5,2,3,1/E:(1,2)(4,5)(7,8)(10,11)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:54ONNCC3C3C3CCCC3C3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s3;s3;s2;s2;s1s4;s5;s7s11;s5;s6;s1s14;s6;s7;s8;s9;s15;s16s20;s13;s13;s22;s23;s24s25;s4;s4;s8;s8;s9;s9;s10;s10;s11;s12;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4168.inp" -scrdir="/scratch/" chk=000259539-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 000259539 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 16 14 14 12 12 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000329 0.000055 0.104518 0.023522 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.409748e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2225.0828207109 316 736 316 94 94 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 54 54 54 1.00e+00 60 F C23H28N2O 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 0 320.25889999999976 AuxInfo=1/0/N:18,19,17,8,9,26,24,25,21,22,23,16,20,12,11,4,10,14,7,13,6,15,5,2,3,1/E:(1,2)(4,5)(7,8)(10,11)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:54ONNCC3C3C3CCCC3C3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s3;s3;s2;s2;s1s4;s5;s7s11;s5;s6;s1s14;s6;s7;s8;s9;s15;s16s20;s13;s13;s22;s23;s24s25;s4;s4;s8;s8;s9;s9;s10;s10;s11;s12;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2372698 0.1161885 0.1019679 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= 22578 NPrTT= 114156 LenC2= 18967 LenP2D= 57112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 5.66D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 308 308 308 308 308 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1076.03535796662 -1076.15839749949 -0.123039532870 -1076.40223511429 -0.243837614802 -1075.75116617768 0.651068936605 -1076.41686324516 -0.665697067471 -1076.48917827651 -0.072315031357 -1076.49006108544 -0.000882808929 -1076.49011498734 -0.000053901901 -1076.49012283883 -0.000007851493 -1076.49026852292 -0.000145684085 -1076.49027540598 -0.000006883058 -1076.49027218207 0.000003223908 -1076.49027626125 -0.000004079181 -1076.49027637294 -0.000000111694 -1076.49027637494 -0.000000002000 -1076.49027637504 -0.000000000096 -1076.49027637508 -0.000000000039 -1076.49027638 17 1.070881538037e+03 -6.951866122123e+03 2.579411487001e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322546 IEndB= 322546 NGot= 939524096 MDV= 939318363 LenX= 939318363 LenY= 939218066 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523236 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= 710000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 4.66D+02 7.70D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 1.31D+02 1.93D+00. 162 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 5.09D-01 5.08D-02. 162 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 1.64D-04 6.58D-04. 88 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 2.18D-08 1.57D-05. 6 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 2.54D-12 1.33D-07. 3 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 1.69D-15 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 745 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.520 42.597 282.983 -32.626 5.768 259.817 462.322 94.174 499.750 -80.644 32.423 508.193 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9797.200S 2018-02-21T01:16:58.000+01:00 -18.79150 -14.04324 -13.98850 -9.96948 -9.95365 -9.94910 -9.92554 -9.92199 -9.92183 -9.92089 -9.91898 -9.91460 -9.91350 -9.91008 -9.90739 -9.90732 -9.89888 -9.89830 -9.89722 -9.89629 -9.89566 -9.89368 -9.88327 -9.88177 -9.88065 -9.87956 -0.96821 -0.89766 -0.83659 -0.78464 -0.76876 -0.72638 -0.70269 -0.69998 -0.68684 -0.67408 -0.66693 -0.66568 -0.65832 -0.63465 -0.60119 -0.57994 -0.56262 -0.56000 -0.54284 -0.53789 -0.53523 -0.51124 -0.50266 -0.49822 -0.47025 -0.45915 -0.44514 -0.44088 -0.43182 -0.42796 -0.41625 -0.40646 -0.39959 -0.39791 -0.39522 -0.39096 -0.38021 -0.37752 -0.37608 -0.36897 -0.36514 -0.36186 -0.35164 -0.34916 -0.34442 -0.33877 -0.33625 -0.33311 -0.33144 -0.32398 -0.31978 -0.31515 -0.31214 -0.30933 -0.30657 -0.29980 -0.29579 -0.29160 -0.28995 -0.28236 -0.27517 -0.24047 -0.22709 -0.21797 -0.20453 -0.19431 -0.16421 -0.16239 -0.05068 -0.04136 -0.03477 -0.02543 0.01958 0.04726 0.05073 0.07507 0.08253 0.08552 0.08838 0.09397 0.09871 0.10302 0.10512 0.11384 0.11770 0.12302 0.12484 0.12915 0.13307 0.13653 0.13782 0.13848 0.14307 0.14444 0.14583 0.14944 0.15550 0.15830 0.16047 0.16323 0.16788 0.17171 0.17541 0.17953 0.18096 0.18700 0.18842 0.18886 0.19246 0.19307 0.19937 0.20582 0.20687 0.21108 0.21445 0.21996 0.22272 0.22355 0.22944 0.23710 0.24106 0.25071 0.25762 0.25899 0.26641 0.26882 0.27166 0.27337 0.28093 0.29006 0.29302 0.29624 0.30000 0.30355 0.30734 0.31231 0.32081 0.32583 0.33289 0.33684 0.33865 0.34060 0.34328 0.34644 0.35585 0.35974 0.36292 0.37036 0.37373 0.37679 0.37758 0.38044 0.38473 0.39013 0.39412 0.39918 0.40175 0.40396 0.40777 0.41611 0.42007 0.42529 0.42827 0.43283 0.43857 0.44118 0.44877 0.45405 0.45726 0.46238 0.46662 0.46902 0.47624 0.48438 0.48747 0.49483 0.49676 0.49972 0.51966 0.52376 0.52728 0.55291 0.55606 0.57293 0.57682 0.59645 0.60940 0.61020 0.61869 0.62906 0.62952 0.63979 0.65494 0.66710 0.67475 0.68238 0.68944 0.70587 0.71052 0.72158 0.72617 0.74898 0.78348 0.79175 0.79991 0.82948 0.84339 0.87057 0.87295 0.88547 0.89105 0.90015 0.90653 0.91830 0.92594 0.93193 0.94211 0.94286 0.95411 0.95974 0.96386 0.97185 0.98612 0.99799 1.00648 1.01720 1.03310 1.04452 1.04917 1.06542 1.07198 1.07887 1.08323 1.09015 1.09381 1.09684 1.11035 1.11746 1.12028 1.12502 1.13295 1.13672 1.14793 1.17170 1.18299 1.19273 1.20555 1.22139 1.22950 1.24687 1.27276 1.29438 1.31057 1.31329 1.35406 1.36490 1.36875 1.40402 1.42417 1.49687 1.50982 1.52147 1.56160 1.81576 22.28515 22.35443 22.45422 22.49436 22.51499 22.53041 22.55044 22.55410 22.55900 22.56513 22.59246 22.62734 22.62898 22.64358 22.64820 22.65246 22.65484 22.68889 22.70349 22.72204 22.76792 22.77921 22.79094 31.53584 31.56612 41.57011 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 O N N C C 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 -0.269387 -0.109836 -0.365479 -0.401997 0.253219 0.422050 0.333158 -0.328413 -0.324557 -0.294689 -0.412020 -0.417794 0.323557 -0.490878 0.379550 -0.442851 -0.792452 -0.670669 -0.670486 -0.403385 -0.186781 -0.412388 -0.356961 -0.234686 -0.244287 -0.251168 0.222611 0.215597 0.206526 0.191425 0.205303 0.189448 0.235919 0.207983 0.252218 0.247252 0.286467 0.260826 0.228908 0.241985 0.238103 0.208262 0.227590 0.208579 0.207009 0.229184 0.210639 0.253439 0.229250 0.240882 0.253128 0.221529 0.223557 0.226011 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 O N N C C C C C C C C C C C C C C C C C C C C C C C -0.269387 -0.109836 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