Gaussian 09 GINC-KIMIK2070 CBGUSER 000280489 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 340.2915999999998 0 1 AuxInfo=1/0/N:25,26,27,28,19,20,21,22,23,24,17,18,5,6,13,14,9,10,3,4,15,16,11,12,7,8,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:48NNC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s3;s4;s5;s6;s7s9;s8s10;s3;s4;s1s13;s2s14;s7;s8;s9;s10;s11;s12;s15s17;s16s18;s19;s20;s21s25;s22s26;s5;s5;s6;s6;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s1;s2;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9083.inp" -scrdir="/scratch/" chk=000280489.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000280489 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 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 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 26 26 27 28 2 15 43 16 44 5 7 13 6 8 14 9 29 30 10 31 32 11 17 12 18 11 19 12 20 21 22 15 33 16 34 23 24 23 35 24 36 25 37 26 38 27 39 28 40 41 42 27 45 28 46 47 48 1.4304 1.4432 1.0321 1.4432 1.0321 1.512 1.4302 1.3816 1.512 1.4303 1.3815 1.5116 1.1067 1.1068 1.5116 1.1067 1.1068 1.4669 1.3875 1.4669 1.3874 1.4315 1.3834 1.4314 1.3834 1.3868 1.3868 1.4147 1.0893 1.4147 1.0893 1.4082 1.4082 1.4021 1.0884 1.4021 1.0884 1.4084 1.0864 1.4084 1.0864 1.4072 1.0865 1.4072 1.0865 1.0866 1.0866 1.3941 1.0885 1.3941 1.0885 1.0885 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 15 1 1 16 5 5 7 6 6 8 3 3 3 9 9 29 4 4 4 10 10 31 3 3 11 4 4 12 5 5 11 6 6 12 7 7 9 8 8 10 3 3 15 4 4 16 1 1 13 2 2 14 7 7 23 8 8 24 9 9 25 10 10 26 11 11 27 12 12 28 15 15 17 16 16 18 19 19 27 20 20 28 21 21 25 22 22 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 43 43 16 44 44 7 13 13 8 14 14 9 29 30 29 30 30 10 31 32 31 32 32 11 17 17 12 18 18 11 19 19 12 20 20 9 21 21 10 22 22 15 33 33 16 34 34 13 23 23 14 24 24 23 35 35 24 36 36 25 37 37 26 38 38 27 39 39 28 40 40 17 41 41 18 42 42 27 45 45 28 46 46 25 47 47 26 48 48 113.9884 111.8347 112.5391 113.9817 111.8353 112.5393 110.1845 128.4934 121.3221 110.1843 128.494 121.3217 102.9988 111.7926 111.7672 111.9368 111.9222 106.5496 102.999 111.7928 111.7667 111.937 111.9221 106.5495 108.3505 120.2314 131.4179 108.3501 120.2321 131.4176 110.1845 129.0631 120.7524 110.1847 129.0629 120.7524 108.2816 131.2368 120.4816 108.2818 131.2365 120.4817 117.9094 121.572 120.5183 117.9086 121.5736 120.5175 121.593 117.0077 121.1303 121.5773 117.0214 121.1316 119.0982 120.8345 120.067 119.0976 120.8354 120.0666 118.3944 121.3259 120.2797 118.3944 121.3257 120.2799 118.4644 121.0825 120.4531 118.4643 121.0824 120.4533 120.3024 120.6317 119.0596 120.3021 120.6337 119.0579 120.9624 119.1683 119.8693 120.9624 119.1684 119.8692 120.9448 119.2167 119.8385 120.9448 119.2168 119.8385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 43 43 2 2 43 43 1 1 44 44 7 7 7 13 13 13 5 5 13 13 5 5 7 7 8 8 8 14 14 14 6 6 14 14 6 6 8 8 3 3 29 29 30 30 4 4 31 31 32 32 3 3 17 17 3 3 11 11 4 4 18 18 4 4 12 12 5 5 19 19 5 5 11 11 6 6 20 20 6 6 12 12 7 7 9 9 8 8 10 10 3 3 33 33 4 4 34 34 1 1 13 13 2 2 14 14 7 7 35 35 8 8 36 36 9 9 37 37 10 10 38 38 11 11 39 39 12 12 40 40 19 19 45 45 20 20 46 46 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 2 2 2 2 15 15 15 15 16 16 16 16 5 5 5 5 5 5 7 7 7 7 13 13 13 13 6 6 6 6 6 6 8 8 8 8 14 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 11 11 11 11 19 19 19 19 12 12 12 12 20 20 20 20 21 21 21 21 22 22 22 22 15 15 15 15 16 16 16 16 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 16 44 16 44 13 23 13 23 14 24 14 24 9 29 30 9 29 30 11 17 11 17 15 33 15 33 10 31 32 10 31 32 12 18 12 18 16 34 16 34 11 19 11 19 11 19 12 20 12 20 12 20 9 21 9 21 23 35 23 35 10 22 10 22 24 36 24 36 7 21 7 21 25 37 25 37 8 22 8 22 26 38 26 38 27 39 27 39 28 40 28 40 1 23 1 23 2 24 2 24 17 41 17 41 18 42 18 42 15 41 15 41 16 42 16 42 27 45 27 45 28 46 28 46 25 47 25 47 26 48 26 48 21 47 21 47 22 48 22 48 -108.5601 122.3749 122.3699 -6.6951 28.7523 -157.1429 157.4662 -28.4289 28.9132 -156.99 157.6223 -28.281 -0.0796 -120.4252 120.236 179.937 59.5913 -59.7475 0.0839 -179.7821 -179.9313 0.2028 -179.977 0.2184 0.0412 -179.7634 -0.0803 -120.4264 120.2351 179.9347 59.5886 -59.7499 0.0845 -179.7806 -179.9292 0.2057 -179.9765 0.2215 0.0399 -179.7621 0.0467 -179.9517 120.2932 -59.7051 -120.1624 59.8393 0.0473 -179.9512 120.2944 -59.7041 -120.1613 59.8402 -0.0524 179.9366 179.7931 -0.2179 0.144 179.9225 -179.6863 0.0921 -0.0527 179.9362 179.7919 -0.2192 0.1437 179.9202 -179.6855 0.091 0.0011 -179.9893 179.9996 0.0092 179.9943 -0.0065 -0.0039 179.9953 0.0008 -179.9894 179.9994 0.0091 179.9944 -0.0064 -0.0039 179.9953 -179.9957 -0.0093 -0.0078 179.9786 -179.9955 -0.009 -0.0078 179.9787 173.2283 -0.6349 -6.9649 179.1719 173.2177 -0.6378 -6.9782 179.1664 -173.1396 5.9404 0.9943 -179.9257 -173.125 5.9584 0.9997 -179.9168 -0.7307 -179.8251 179.4891 0.3947 -0.7345 -179.8323 179.4873 0.3895 -0.0025 -179.9997 179.9983 0.0011 -0.0024 -179.9998 179.9984 0.0009 0.0015 179.9971 -179.985 0.0106 0.0016 179.9971 -179.985 0.0105 0.0037 -179.9918 -179.999 0.0054 0.0036 -179.9919 -179.999 0.0055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 288 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 112276 LenC2= 16807 LenP2D= 51593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 2.99D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00835 0.00884 0.00890 0.01013 0.01121 0.01223 0.01330 0.01331 0.01505 0.01507 0.01574 0.01590 0.01690 0.01709 0.01722 0.01811 0.01825 0.01831 0.01951 0.01986 0.02021 0.02028 0.02041 0.02041 0.02081 0.02081 0.02086 0.02086 0.02130 0.02136 0.02138 0.02159 0.02164 0.02167 0.02167 0.02170 0.02185 0.02190 0.02195 0.02239 0.04857 0.04865 0.07095 0.07101 0.08527 0.08527 0.09313 0.09316 0.14121 0.15974 0.15991 0.15995 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16066 0.16158 0.21855 0.22000 0.22003 0.22049 0.22444 0.22583 0.22594 0.23261 0.23471 0.23477 0.23789 0.24091 0.24535 0.24653 0.24681 0.24756 0.24989 0.25000 0.25000 0.26410 0.29951 0.30167 0.30448 0.30450 0.32937 0.32943 0.32954 0.32964 0.34897 0.34915 0.34979 0.34981 0.34983 0.34984 0.34999 0.35024 0.35134 0.35206 0.35212 0.35224 0.35226 0.35230 0.35269 0.35529 0.35943 0.36190 0.36635 0.38722 0.39127 0.39155 0.40376 0.41296 0.41574 0.41603 0.41979 0.42226 0.42459 0.42946 0.43141 0.43458 0.43858 0.44410 0.45507 0.45619 0.46100 0.46810 0.46847 0.46857 0.47493 0.47938 0.48053 0.48082 0.50521 RFO step: Lambda=-3.23376221D-08. 1 2 0.00047228 0.00000011 0.00001046 0.00001046 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 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 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 2.61610 2.67034 1.93201 2.67034 1.93203 2.88241 2.69930 2.65014 2.88242 2.69931 2.65014 2.88370 2.09350 2.09363 2.88371 2.09350 2.09363 2.78465 2.67070 2.78463 2.67070 2.70277 2.65463 2.70277 2.65464 2.67100 2.67099 2.68965 2.06808 2.68964 2.06808 2.69508 2.69508 2.66282 2.07092 2.66281 2.07092 2.68141 2.07209 2.68141 2.07209 2.67388 2.07142 2.67388 2.07142 2.07404 2.07404 2.67793 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-2.09994 1.04284 -0.00071 -3.14108 2.09799 -1.04238 -2.09991 1.04290 0.00128 -3.14157 -3.13752 0.00282 0.00216 3.14109 3.14071 -0.00354 0.00125 3.14155 -3.13752 0.00277 0.00219 3.14115 3.14072 -0.00351 -0.00029 -3.14079 3.14024 -0.00026 3.14056 -0.00046 0.00027 -3.14076 -0.00028 -3.14075 3.14022 -0.00025 3.14052 -0.00051 0.00026 -3.14077 -3.14019 0.00121 0.00002 3.14142 -3.14015 0.00120 0.00002 3.14138 -3.13512 0.00037 0.01991 -3.12779 -3.13503 0.00041 0.01997 -3.12778 3.13753 -0.00120 0.00188 -3.13685 3.13746 -0.00128 0.00185 -3.13689 -0.00313 3.13558 3.14108 -0.00339 -0.00315 3.13558 3.14105 -0.00341 -0.00004 -3.14157 3.14098 -0.00055 -0.00004 -3.14156 3.14099 -0.00053 0.00020 -3.14145 -3.14120 0.00034 0.00020 -3.14147 -3.14116 0.00036 -0.00019 3.14146 3.14134 -0.00020 -0.00019 3.14148 3.14133 -0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000007 0.001741 0.000472 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.988836e-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 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 26 26 27 28 2 15 43 16 44 5 7 13 6 8 14 9 29 30 10 31 32 11 17 12 18 11 19 12 20 21 22 15 33 16 34 23 24 23 35 24 36 25 37 26 38 27 39 28 40 41 42 27 45 28 46 47 48 1.3844 1.4131 1.0224 1.4131 1.0224 1.5253 1.4284 1.4024 1.5253 1.4284 1.4024 1.526 1.1078 1.1079 1.526 1.1078 1.1079 1.4736 1.4133 1.4736 1.4133 1.4302 1.4048 1.4302 1.4048 1.4134 1.4134 1.4233 1.0944 1.4233 1.0944 1.4262 1.4262 1.4091 1.0959 1.4091 1.0959 1.4189 1.0965 1.4189 1.0965 1.415 1.0961 1.415 1.0961 1.0975 1.0975 1.4171 1.0958 1.4171 1.0958 1.0961 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 15 1 1 16 5 5 7 6 6 8 3 3 3 9 9 29 4 4 4 10 10 31 3 3 11 4 4 12 5 5 11 6 6 12 7 7 9 8 8 10 3 3 15 4 4 16 1 1 13 2 2 14 7 7 23 8 8 24 9 9 25 10 10 26 11 11 27 12 12 28 15 15 17 16 16 18 19 19 27 20 20 28 21 21 25 22 22 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 43 43 16 44 44 7 13 13 8 14 14 9 29 30 29 30 30 10 31 32 31 32 32 11 17 17 12 18 18 11 19 19 12 20 20 9 21 21 10 22 22 15 33 33 16 34 34 13 23 23 14 24 24 23 35 35 24 36 36 25 37 37 26 38 38 27 39 39 28 40 40 17 41 41 18 42 42 27 45 45 28 46 46 25 47 47 26 48 48 123.1849 117.558 119.2068 123.1878 117.5575 119.2021 109.8204 128.7277 121.4514 109.8203 128.7276 121.4516 102.9867 111.8062 111.8345 111.9335 111.8952 106.5141 102.987 111.8076 111.8336 111.9333 111.8954 106.5133 108.7927 119.5766 131.6305 108.7922 119.5769 131.6307 109.8922 129.4677 120.64 109.8909 129.4701 120.6389 108.508 131.2363 120.2557 108.5095 131.2338 120.2567 118.7264 121.5967 119.6723 118.7255 121.6008 119.6691 121.2891 118.6072 120.1029 121.2935 118.6021 120.1035 119.5185 120.9336 119.5477 119.5178 120.933 119.549 119.0559 120.8217 120.1224 119.0561 120.821 120.1228 118.9088 120.9349 120.1563 118.909 120.9356 120.1554 120.6241 119.4313 119.9444 120.6245 119.4314 119.9439 120.3909 119.8869 119.7223 120.391 119.8864 119.7226 120.7487 119.7117 119.5397 120.7484 119.7123 119.5393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 43 43 2 2 43 43 1 1 44 44 7 7 7 13 13 13 5 5 13 13 5 5 7 7 8 8 8 14 14 14 6 6 14 14 6 6 8 8 3 3 29 29 30 30 4 4 31 31 32 32 3 3 17 17 3 3 11 11 4 4 18 18 4 4 12 12 5 5 19 19 5 5 11 11 6 6 20 20 6 6 12 12 7 7 9 9 8 8 10 10 3 3 33 33 4 4 34 34 1 1 13 13 2 2 14 14 7 7 35 35 8 8 36 36 9 9 37 37 10 10 38 38 11 11 39 39 12 12 40 40 19 19 45 45 20 20 46 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 2 2 2 2 15 15 15 15 16 16 16 16 5 5 5 5 5 5 7 7 7 7 13 13 13 13 6 6 6 6 6 6 8 8 8 8 14 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 11 11 11 11 19 19 19 19 12 12 12 12 20 20 20 20 21 21 21 21 22 22 22 22 15 15 15 15 16 16 16 16 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 16 44 16 44 13 23 13 23 14 24 14 24 9 29 30 9 29 30 11 17 11 17 15 33 15 33 10 31 32 10 31 32 12 18 12 18 16 34 16 34 11 19 11 19 11 19 12 20 12 20 12 20 9 21 9 21 23 35 23 35 10 22 10 22 24 36 24 36 7 21 7 21 25 37 25 37 8 22 8 22 26 38 26 38 27 39 27 39 28 40 28 40 1 23 1 23 2 24 2 24 17 41 17 41 18 42 18 42 15 41 15 41 16 42 16 42 27 45 27 45 28 46 28 46 25 47 25 47 26 48 26 48 21 47 21 47 22 48 22 -89.3844 87.9511 88.0123 -94.6522 1.635 -178.0335 -175.7208 4.6107 1.5979 -178.0679 -175.6959 4.6383 0.0841 -120.2571 120.3941 179.822 59.4807 -59.8681 -0.098 179.7579 -179.8583 -0.0024 -179.7847 -0.5704 -0.0738 179.1405 0.0822 -120.2597 120.3921 179.8224 59.4805 -59.8676 -0.0956 179.7593 -179.8581 -0.0031 -179.7887 -0.5724 -0.0751 179.1411 -0.0399 -179.9662 120.2139 -59.7124 -120.3082 59.7655 -0.0392 -179.9633 120.2164 -59.7078 -120.3066 59.7692 0.0712 -180.0083 -179.7611 0.1594 0.1254 179.9712 179.9429 -0.2113 0.0693 179.9877 -179.7619 0.1566 0.1273 179.9744 179.9435 -0.2093 -0.0164 -179.9471 179.9175 -0.0133 179.9348 -0.0312 0.0154 -179.9506 -0.0157 -179.9447 179.9163 -0.0127 179.9319 -0.0342 0.0148 -179.9513 -179.9137 0.0766 -0.001 179.9893 -179.9114 0.0765 -0.001 179.987 -179.6358 0.0278 1.1344 -179.202 -179.6308 0.03 1.1374 -179.2017 179.768 -0.0662 0.0954 -179.7387 179.7642 -0.0711 0.0943 -179.741 -0.1718 179.6615 179.9802 -0.1865 -0.1728 179.6617 179.9779 -0.1876 -0.0036 -179.997 179.9626 -0.0307 -0.0034 -179.9962 179.9629 -0.0299 0.0128 -179.9908 -179.9776 0.0189 0.0123 -179.9919 -179.9757 0.02 -0.0106 179.9929 179.9827 -0.0137 -0.0103 179.994 179.9825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.2915999999998 AuxInfo=1/0/N:25,26,27,28,19,20,21,22,23,24,17,18,5,6,13,14,9,10,3,4,15,16,11,12,7,8,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:48NNC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s3;s4;s5;s6;s7s9;s8s10;s3;s4;s1s13;s2s14;s7;s8;s9;s10;s11;s12;s15s17;s16s18;s19;s20;s21s25;s22s26;s5;s5;s6;s6;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s1;s2;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.430371 0.000000 3.730929 4.208828 0.000000 4.208979 3.730799 5.747751 0.000000 5.092799 5.327438 1.511982 6.352228 0.000000 5.327754 5.092625 6.351486 1.511979 6.793318 0.000000 4.224199 5.047351 1.430243 6.787594 2.413297 7.311713 0.000000 5.047227 4.224178 6.788880 1.430258 7.314056 2.413304 7.924878 0.000000 6.081327 6.546235 2.366225 7.657680 1.511556 7.977951 2.349098 8.710772 0.000000 6.546367 6.081208 7.657938 2.366225 7.979293 1.511555 8.709325 2.349100 9.230136 0.000000 5.669373 6.408139 2.349144 7.870637 2.413922 8.240802 1.466912 9.015352 1.431454 9.608109 0.000000 6.408064 5.669333 7.871897 2.349151 8.243326 2.413921 9.015081 1.466914 9.609543 1.431450 10.005457 0.000000 2.494609 2.836950 1.381554 4.681209 2.606746 5.513949 2.451261 5.650190 3.725312 6.787053 3.664882 6.848251 0.000000 2.837255 2.494437 4.680555 1.381541 5.513702 2.606738 5.648655 2.451258 6.786107 3.725301 6.846684 3.664875 3.499751 0.000000 1.443157 2.409795 2.395748 4.854041 3.851124 5.775526 2.787375 5.848612 4.700444 7.104820 4.231845 7.134229 1.414665 3.507107 0.000000 2.409708 1.443163 4.854616 2.395741 5.776427 3.851121 5.848679 2.787352 7.105391 4.700428 7.134396 4.231824 3.507856 1.414681 3.370891 0.000000 3.726601 4.831845 2.443129 6.910494 3.725390 7.513014 1.387453 8.066558 3.713328 8.957610 2.601866 9.231198 2.847078 5.660340 2.437472 5.774015 0.000000 4.831499 3.726709 6.912583 2.443140 7.516146 3.725388 8.067651 1.387439 8.960156 3.713314 9.232719 2.601853 5.662326 2.847087 5.774391 2.437457 8.145387 0.000000 7.454869 7.866163 3.729070 8.762895 2.614179 8.964865 3.663310 9.786875 1.383364 10.149252 2.447008 10.584881 5.063257 7.998235 6.082191 8.364704 4.979113 10.085793 0.000000 7.866329 7.454743 8.763039 3.729072 8.966164 2.614179 9.785149 3.663314 10.149054 1.383367 10.583098 2.447006 7.999142 5.063248 8.364065 6.082178 10.082901 4.979100 10.964608 0.000000 6.785086 7.642572 3.711900 9.134897 3.726805 9.429737 2.599411 10.325211 2.446673 10.827965 1.386792 11.294730 4.979888 8.105314 5.360815 8.419064 3.298915 10.568039 2.842281 11.755466 0.000000 7.642390 6.785089 9.136764 3.711910 9.433101 3.726806 10.325529 2.599411 10.830309 2.446673 11.295483 1.386794 8.107265 4.979883 8.419103 5.360792 10.566924 3.298899 11.758317 2.842281 12.602345 0.000000 2.431354 3.660781 2.789431 6.036279 4.285680 6.808824 2.404759 7.119417 4.699169 8.216647 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7.869261 3.184885 5.677024 3.005297 5.726816 4.319253 7.021401 4.443377 8.842846 3.021997 8.906330 4.453478 6.430294 4.893298 9.775091 4.331231 9.800469 4.902511 6.252063 7.598693 0.000000 5.565651 5.407019 7.256297 2.193400 8.094565 1.107903 7.795119 3.182194 9.039373 2.194777 8.872361 3.185158 6.390370 3.007921 6.065358 4.322783 7.533324 4.446543 10.164997 3.021779 9.876456 4.454028 6.693015 4.896673 11.050488 4.331426 10.916701 4.902959 7.598786 8.756064 1.775521 0.000000 2.711221 2.586921 2.184626 4.542699 2.941375 5.647615 3.468364 5.120699 4.323593 6.659657 4.542732 6.393047 1.094379 3.499138 2.183033 3.022584 3.952139 4.813105 5.582931 7.951426 5.931033 7.512240 3.457894 3.824942 6.757223 8.873368 6.898963 8.677946 3.052445 3.062433 5.461117 6.230486 0.000000 2.587051 2.711249 4.543346 2.184671 5.648049 2.941450 5.121686 3.468397 6.660346 4.323672 6.394028 4.542767 3.499562 1.094379 3.023263 2.182995 4.814293 3.952154 7.952076 5.583042 7.513413 5.931049 3.826044 3.457873 8.874232 6.757313 8.679037 6.899014 5.461362 6.230746 3.052531 3.062502 3.499009 0.000000 4.610251 5.874828 3.457404 7.716311 4.605908 8.199192 2.188741 8.908964 4.289600 9.663361 2.959944 10.014406 3.953727 6.522207 3.451996 6.717964 1.095883 9.050956 5.421029 10.743308 3.189723 11.378550 2.170159 8.052123 5.540302 12.025264 4.598016 12.307873 5.315986 5.318999 7.755186 8.191636 5.047906 5.624931 0.000000 5.874842 4.610199 7.715230 3.457408 8.197570 4.605910 8.908265 2.188738 9.661935 4.289602 10.013477 2.959933 6.521285 3.953744 6.717725 3.452004 9.050765 1.095884 10.741646 5.421007 11.377801 3.189650 8.052196 2.170170 12.023836 5.540244 12.306855 4.597935 7.753621 8.189483 5.316021 5.318982 5.623614 5.047923 10.063495 0.000000 8.029186 8.375935 4.324662 9.375570 2.946064 9.835874 4.536158 10.023482 2.180396 10.749775 3.461814 10.843160 5.576852 8.705496 6.755937 8.718075 5.925850 10.033656 1.096501 11.633567 3.954854 11.814101 6.894694 9.406416 2.185710 12.542540 3.453642 12.623007 3.067450 3.067186 9.066824 10.488574 5.835974 8.383699 6.413711 10.700037 0.000000 8.376182 8.029271 9.376009 4.324703 9.835874 2.946112 10.024593 4.536173 10.750308 2.180395 10.844317 3.461804 8.705663 5.576903 8.718720 6.755966 10.035211 5.925862 11.634027 1.096502 11.815739 3.954849 9.407778 6.894708 12.543507 2.185718 12.624520 3.453647 9.066566 10.488121 3.067475 3.067277 8.383244 5.836109 10.702034 6.413697 11.755072 0.000000 6.891593 7.979633 4.285122 9.510149 4.609018 9.849505 2.953029 10.652938 3.465590 11.229006 2.189120 11.641736 5.420139 8.469352 5.540437 8.709535 3.186510 10.841514 3.954501 12.187833 1.096149 12.948896 4.588056 9.938551 3.453551 13.442662 2.182195 13.787475 5.321522 5.322308 9.176201 9.989804 6.414093 7.635462 2.680162 11.805010 5.050963 12.071380 0.000000 7.979634 6.891486 9.509190 4.285085 9.847894 4.609005 10.652483 2.952982 11.227681 3.465595 11.641046 2.189119 8.468506 5.420098 8.709417 5.540366 10.841650 3.186437 12.186229 3.954494 12.948476 1.096148 9.938891 4.587978 13.441394 3.453537 13.786748 2.182181 9.174553 9.987590 5.321515 5.322306 7.634123 6.414085 11.805434 2.680068 12.069315 5.050956 13.398805 0.000000 2.657363 4.041044 3.910100 6.223112 5.419129 6.911402 3.434525 7.367482 5.778414 8.364359 4.791817 8.577920 3.458735 4.908749 2.185601 4.974834 2.175801 7.411336 7.125443 9.556373 5.481098 9.938725 1.097537 6.339014 7.600375 10.793983 6.887762 10.960040 5.975315 5.977830 6.788428 6.778891 4.357603 4.065484 2.497388 8.426445 7.946216 9.641451 5.148893 10.301944 0.000000 4.040957 2.657260 6.221979 3.910089 6.909952 5.419124 7.366559 3.434512 8.362981 5.778417 8.576828 4.791799 4.907774 3.458735 4.974378 2.185600 7.410758 2.175789 9.554846 7.125438 9.937722 5.481031 6.338700 1.097535 10.792566 7.600337 10.958854 6.887696 6.787149 6.777059 5.975356 5.977791 4.064316 4.357568 8.425959 2.497395 9.639760 7.946224 10.301137 5.148807 6.698168 0.000000 1.022377 2.066734 4.538865 4.656787 5.980685 5.680307 4.808703 5.564650 6.861172 6.957221 6.282102 6.889578 3.386625 3.299511 2.109975 3.011182 4.024939 5.402403 8.265628 8.266639 7.299026 8.163974 2.621012 4.270844 9.059252 9.353330 8.634049 9.304689 6.310589 6.331672 5.904541 5.610136 3.725404 2.855166 4.717791 6.361161 8.862612 8.570495 7.208360 8.394772 2.394630 4.589147 0.000000 2.066736 1.022386 4.656037 4.538813 5.679490 5.980662 5.563946 4.808585 6.956376 6.861113 6.888815 6.281974 3.298853 3.386624 3.010765 2.109932 5.401840 4.024776 8.265739 8.265578 8.163243 7.298829 4.270451 2.620850 9.352450 9.059141 9.303883 8.633874 5.903853 5.609211 6.310595 6.331675 2.854589 3.725408 6.360619 4.717612 8.569568 8.862604 8.394112 7.208117 4.588936 2.394417 2.684584 0.000000 9.470688 10.099415 5.796652 11.168559 4.819540 11.476921 5.369669 12.006840 3.428087 12.532101 3.918607 12.812360 7.190188 10.420214 8.082043 10.566810 6.518300 12.131633 2.182619 13.350081 3.449913 13.880325 7.784316 11.444622 1.095829 14.378292 2.179185 14.622152 5.145047 5.145201 10.629546 11.972056 7.729796 9.889693 6.592710 12.893515 2.515258 13.310789 4.351754 14.237236 8.692255 11.729309 10.145694 10.362732 0.000000 10.099590 9.470704 11.168462 5.796670 11.476242 4.819577 12.007408 5.369659 12.531898 3.428096 12.812860 3.918597 10.419992 7.190212 10.567204 8.082034 12.132757 6.518272 13.349699 2.182618 13.881278 3.449910 11.445694 7.784288 14.378408 1.095830 14.622889 2.179188 10.628665 11.970823 5.145060 5.145290 9.888860 7.729895 12.895078 6.592649 13.309879 2.515262 14.238672 4.351743 11.730808 8.692217 10.363638 10.145589 15.090760 0.000000 9.011650 9.934773 5.778071 11.220568 5.423130 11.478772 4.788023 12.268022 3.914157 12.734578 3.430854 13.150662 7.126363 10.319100 7.606129 10.558880 5.485041 12.466664 3.449570 13.589030 2.177394 14.368744 6.886515 11.660727 2.177457 14.771826 1.096129 15.130015 5.982807 5.983288 10.672190 11.755019 7.949155 9.580716 5.159096 13.358106 4.352754 13.446724 2.508904 14.810180 7.573412 11.999966 9.470399 10.286889 2.500826 15.501273 0.000000 9.934847 9.011588 11.219889 5.778062 11.477412 5.423146 12.267933 4.787991 12.733579 3.914170 13.150375 3.430850 10.318463 7.126352 10.558962 7.606081 12.467196 5.484981 13.587750 3.449570 14.368811 2.177398 11.661377 6.886450 14.770964 2.177452 15.129775 1.096129 10.670723 11.753035 5.982811 5.983341 9.579526 7.949200 13.359007 5.159003 13.444909 4.352756 14.810728 2.508896 12.001100 7.573333 10.287684 9.470197 15.500237 2.500825 16.100967 0.000000 0.3490078 0.0675561 0.0620042 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= 296 296 296 296 296 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 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= 21736 NPrTT= 112276 LenC2= 16691 LenP2D= 51072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.10D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 292 292 293 293 293 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1110.36632331476 -1110.50134624214 -0.135022927372 -1110.67517780448 -0.173831562344 -1110.06325085309 0.611926951394 -1110.68856549755 -0.625314644469 -1110.76016787857 -0.071602381016 -1110.76081238824 -0.000644509665 -1110.76082313276 -0.000010744529 -1110.76083333660 -0.000010203836 -1110.76083222466 0.000001111941 -1110.76085380792 -0.000021583257 -1110.76085271602 0.000001091893 -1110.76085397748 -0.000001261454 -1110.76085399190 -0.000000014421 -1110.76085399206 -0.000000000160 -1110.76085399244 -0.000000000380 -1110.76085399240 0.000000000041 -1110.76085399 17 1.106028639235e+03 -7.004968071633e+03 2.576115696710e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329686 IEndB= 329686 NGot= 402653184 MDV= 402442859 LenX= 402442859 LenY= 402340018 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. 5.10973669e-05 -9.12651161e-01 2.64692711e-03 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 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 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023288000 -0.000572634 0.008091926 0.023283157 -0.000645656 -0.008076301 -0.011157481 0.003562644 -0.001928486 0.011160507 0.003561795 0.001900771 0.003005482 0.001845646 0.003513698 -0.003014291 0.001834477 -0.003516612 -0.000007360 0.015060522 0.011596744 -0.000003319 0.015031328 -0.011636618 0.005565782 -0.008488136 -0.003607136 -0.005561955 -0.008475080 0.003635804 0.015772764 -0.000653475 0.008774351 -0.015782287 -0.000669512 -0.008754087 0.010856255 -0.005513690 0.001126680 -0.010839974 -0.005522535 -0.001099691 0.013830511 -0.010717972 -0.007395092 -0.013856002 -0.010664850 0.007455192 -0.002574887 -0.009427808 -0.007817321 0.002575386 -0.009410806 0.007847265 -0.003208989 0.005846854 0.002771892 0.003208949 0.005836089 -0.002791311 -0.010155210 -0.000111913 -0.006192827 0.010158473 -0.000097907 0.006174287 -0.004858408 0.001221811 -0.003201672 0.004861414 0.001237310 0.003196071 -0.003438812 0.011745053 0.007566310 0.003430820 0.011720226 -0.007602604 -0.007997876 -0.005472594 -0.009257256 0.008011577 -0.005448617 0.009264295 0.000638366 0.000590218 0.000345927 0.000321593 0.000127997 0.000768323 -0.000638886 0.000589358 -0.000346502 -0.000322335 0.000125189 -0.000766927 0.002829092 -0.000851491 0.001394831 -0.002828572 -0.000844036 -0.001389848 -0.003544323 -0.001887287 -0.003149284 0.003551808 -0.001880232 0.003148584 0.001884939 0.004269962 0.004616186 -0.001890012 0.004258126 -0.004625473 -0.002421806 -0.003877956 -0.004629800 0.002428634 -0.003865979 0.004636688 0.002602885 -0.005914823 -0.003854289 -0.002601291 -0.005910820 0.003876971 0.002638143 0.004406704 -0.004537842 -0.002628035 0.004432384 0.004502148 -0.003705362 0.003674687 0.000784611 0.003705429 0.003670942 -0.000801764 -0.004761532 0.001136409 -0.001925142 0.004765044 0.001140082 0.001914331 0.023288000 0.006606685 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1110.77986516473 -1110.78028146440 -0.000416299671 -1110.78027773678 0.000003727624 -1110.78028383170 -0.000006094916 -1110.78033029567 -0.000046463976 -1110.78034322312 -0.000012927450 -1110.78034101315 0.000002209977 -1110.78034357786 -0.000002564714 -1110.78034364564 -0.000000067784 -1110.78034364627 -0.000000000630 -1110.78034364674 -0.000000000462 -1110.78034364682 -0.000000000088 -1110.78034365 12 1.104979042212e+03 -6.959075596885e+03 2.553678767041e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329686 IEndB= 329686 NGot= 402653184 MDV= 402442859 LenX= 402442859 LenY= 402340018 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 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213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.15901 0.83133 0.80477 0.74311 0.99807 1.13263 0.98514 0.24683 0.34819 0.20102 1.15901 0.83133 0.80478 0.74312 0.99803 1.13350 0.98430 0.24680 0.34899 0.20023 1.17440 0.81371 0.75334 0.44075 0.88636 0.83269 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0.52193 0.88704 0.83713 0.87695 0.16874 0.10995 0.08913 0.50532 0.24914 0.50570 0.25169 0.50533 0.24914 0.50570 0.25169 0.51370 0.21568 0.51370 0.21569 0.51644 0.24778 0.51644 0.24778 0.51665 0.24455 0.51665 0.24456 0.51666 0.24847 0.51666 0.24847 0.51505 0.26442 0.51506 0.26442 0.49525 0.20686 0.49525 0.20688 0.51625 0.26076 0.51625 0.26077 0.51637 0.26132 0.51637 0.26132 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 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 C C C H H H H H H H H H H H H H H H H H H H H -0.450103 -0.450084 0.324692 0.324701 -0.702276 -0.702276 0.173107 0.173094 0.270447 0.270444 0.191733 0.191751 -0.599010 -0.598979 0.519551 0.519571 -0.379873 -0.379870 -0.424196 -0.424190 -0.402885 -0.402894 -0.476007 -0.476039 -0.242764 -0.242764 -0.234350 -0.234352 0.245538 0.242613 0.245535 0.242615 0.270626 0.270615 0.235784 0.235782 0.238792 0.238789 0.234869 0.234869 0.220529 0.220530 0.297884 0.297866 0.222990 0.222989 0.222304 0.222303 0.00000 -3.55304763e-04 -7.66917843e-01 1.45674700e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0009 -1.9493 0.0037 1.9493 -169.2820 -150.1870 -146.6413 0.0165 4.6777 0.0105 -13.9119 5.1831 8.7288 0.0165 4.6777 0.0105 -0.1053 -30.9675 0.1270 -0.2363 83.4904 -0.1760 0.1834 -15.9285 0.0099 -45.9692 -18934.9641 -2854.5070 -1218.3234 1.6266 372.2998 -0.1093 1.8775 -154.6996 0.9441 -3579.9996 -3188.3682 -605.7532 0.7080 -141.1924 0.5062 0 -1110.7803436 7.482E-9 1.377E-5 -10.3431537,3.8535088,6.4896449,0.0122954,3.4777512,0.00782 C01 [X(C26H20N2)] -0.0003553 -0.7669178 0.0014567 @ 0.000013329 -0.000011146 -0.000012748 -0.000012869 -0.000015461 0.000010609 -0.000016745 0.000010737 -0.000008442 0.000016758 0.000010631 0.000008014 -0.000023415 -0.000028246 0.000008513 0.000024143 -0.000028580 -0.000008626 0.000014342 0.000002939 0.000007815 -0.000015163 0.000002303 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0.000013907 0.000005752 0.000002280 0.000013312 -0.000006102 0.000001236 -0.000004818 -0.000005984 -0.000000983 -0.000004559 0.000006445 0.000009886 -0.000000539 0.000006047 -0.000010125 -0.000001169 -0.000005996 0.000008381 -0.000002864 0.000013561 -0.000008590 -0.000003492 -0.000014181 0.000002684 0.000007833 0.000007361 -0.000003319 0.000008472 -0.000006707 -0.000002421 -0.000003074 -0.000003225 0.000002638 -0.000003241 0.000003777 0.000001611 0.000006011 0.000009118 -0.000001547 0.000005468 -0.000008829 340.2915999999998 AuxInfo=1/0/N:25,26,27,28,19,20,21,22,23,24,17,18,5,6,13,14,9,10,3,4,15,16,11,12,7,8,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:48NNC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s3;s4;s5;s6;s7s9;s8s10;s3;s4;s1s13;s2s14;s7;s8;s9;s10;s11;s12;s15s17;s16s18;s19;s20;s21s25;s22s26;s5;s5;s6;s6;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s1;s2;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000280489 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C26H20N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 340.2915999999998 0 1 AuxInfo=1/0/N:25,26,27,28,19,20,21,22,23,24,17,18,5,6,13,14,9,10,3,4,15,16,11,12,7,8,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:48NNC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s3;s4;s5;s6;s7s9;s8s10;s3;s4;s1s13;s2s14;s7;s8;s9;s10;s11;s12;s15s17;s16s18;s19;s20;s21s25;s22s26;s5;s5;s6;s6;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s1;s2;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9886.inp" -scrdir="/scratch/" chk=000280489-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000280489 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 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 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000022 0.065865 0.025005 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.503552e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2189.6374442395 320 752 320 95 95 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2915999999998 AuxInfo=1/0/N:25,26,27,28,19,20,21,22,23,24,17,18,5,6,13,14,9,10,3,4,15,16,11,12,7,8,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:48NNC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s3;s4;s5;s6;s7s9;s8s10;s3;s4;s1s13;s2s14;s7;s8;s9;s10;s11;s12;s15s17;s16s18;s19;s20;s21s25;s22s26;s5;s5;s6;s6;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s1;s2;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.384382 0.000000 3.735839 4.311065 0.000000 4.311206 3.735864 6.044851 0.000000 5.106868 5.438739 1.525303 6.804024 0.000000 5.438927 5.106918 6.804397 1.525309 7.492283 0.000000 4.244453 5.156195 1.428410 6.902752 2.417524 7.508732 0.000000 5.156285 4.244438 6.902290 1.428411 7.507806 2.417529 7.923752 0.000000 6.110109 6.674180 2.387743 7.999895 1.525986 8.529626 2.356918 8.828573 0.000000 6.674353 6.110145 7.999938 2.387760 8.529201 1.525996 8.829195 2.356932 9.645300 0.000000 5.696382 6.528377 2.359643 8.038584 2.420632 8.528436 1.473574 9.028727 1.430246 9.793187 0.000000 6.528476 5.696362 8.038180 2.359630 8.527505 2.420621 9.028853 1.473564 9.792612 1.430245 10.043068 0.000000 2.472188 2.910788 1.402393 4.989633 2.640029 5.950655 2.469309 5.794042 3.768268 7.131190 3.695623 7.043363 0.000000 2.910928 2.472237 4.989765 1.402397 5.950520 2.640036 5.794525 2.469317 7.131301 3.768288 7.043804 3.695616 3.822570 0.000000 1.413086 2.460651 2.431293 4.908334 3.897456 5.859814 2.831932 5.864749 4.758829 7.171021 4.284059 7.161100 1.423302 3.566164 0.000000 2.460684 1.413085 4.907973 2.431282 5.859243 3.897453 5.864632 2.831921 7.170595 4.758834 7.160921 4.284037 3.565770 1.423299 3.370419 0.000000 3.738118 4.920827 2.455715 6.845065 3.752807 7.437821 1.413273 7.974652 3.746635 8.860505 2.633583 9.119236 2.857903 5.631538 2.463123 5.750216 0.000000 4.920856 3.738071 6.844226 2.455723 7.436519 3.752818 7.974199 1.413276 8.859427 3.746650 9.118611 2.633578 5.630777 2.857920 5.750084 2.463122 8.057575 0.000000 7.505665 8.017857 3.773020 9.164279 2.650889 9.609386 3.691063 9.940337 1.404769 10.647430 2.463105 10.815834 5.129440 8.393079 6.162219 8.455910 5.030780 9.992069 0.000000 8.018063 7.505717 9.164418 3.773051 9.609032 2.650931 9.941112 3.691072 10.647554 1.404776 10.816586 2.463098 8.393034 5.129478 8.456407 6.162234 9.993326 5.030784 11.564113 0.000000 6.835902 7.785756 3.747477 9.242325 3.760026 9.617157 2.629643 10.304062 2.465879 10.923623 1.413432 11.275688 5.033515 8.255147 5.432778 8.450893 3.344139 10.458669 2.858374 11.882636 0.000000 7.785808 6.835832 9.241653 3.747450 9.615874 3.760018 10.303931 2.629603 10.922679 2.465883 11.275377 1.413425 8.254507 5.033487 8.450939 5.432723 10.459100 3.344084 11.881456 2.858370 12.532705 0.000000 2.441443 3.735381 2.812638 5.924451 4.322633 6.657635 2.438302 7.030675 4.742853 8.079500 3.865764 8.251043 2.468999 4.615000 1.426174 4.643360 1.409106 7.049275 6.113583 9.287124 4.731533 9.595037 0.000000 3.735362 2.441378 5.923601 2.812629 6.656453 4.322630 7.030112 2.438290 8.078469 4.742856 8.250344 3.865744 4.614221 2.469001 4.643119 1.426172 7.049070 1.409099 9.285962 6.113584 9.594476 4.731470 5.981520 0.000000 8.399912 9.068768 4.758037 10.235054 3.903331 10.585950 4.275425 11.110924 2.433700 11.694815 2.822826 11.968866 6.158560 9.430642 7.004823 9.571237 5.427954 11.228044 1.418940 12.566329 2.461831 13.080993 6.688501 10.497533 0.000000 9.068930 8.399920 10.234894 4.758052 10.585217 3.903365 11.111400 4.275414 11.694531 2.433712 11.969257 2.822816 9.430376 6.158579 9.571589 7.004811 11.229064 5.427928 12.565864 1.418944 13.081802 2.461824 10.498530 6.688471 13.629824 0.000000 8.107700 8.964108 4.744303 10.266236 4.328103 10.586130 3.863249 11.270428 2.818093 11.817154 2.435880 12.174025 6.115415 9.366412 6.695055 9.565247 4.735696 11.433088 2.460902 12.709719 1.414959 13.375521 6.104203 10.630416 1.417097 13.865320 0.000000 8.964202 8.107656 10.265713 4.744296 10.584976 4.328119 11.270498 3.863219 11.816384 2.818106 12.173935 2.435873 9.365884 6.115408 9.565401 6.695014 11.433740 4.735644 12.708710 2.460905 13.375792 1.414955 10.631148 6.104147 13.864730 1.417095 14.169193 0.000000 5.405282 5.576701 2.192999 6.331130 1.107833 6.906710 3.180983 6.978999 2.195191 7.837971 3.184880 7.868207 3.005271 5.676763 4.319215 5.726246 4.443329 7.020117 3.021975 8.842272 4.453479 8.904953 4.893256 6.429187 4.331214 9.774170 4.902503 9.799186 0.000000 5.407005 5.565381 2.193404 7.255582 1.107901 8.094201 3.182210 7.793757 2.194764 9.038502 3.185174 8.870942 3.007932 6.390000 4.322819 6.064565 4.446560 7.531563 3.021704 10.164164 4.454026 9.874608 4.896710 6.691469 4.331352 11.049213 4.902913 10.914964 1.775528 0.000000 5.576843 5.405400 6.331651 2.193022 6.906928 1.107834 6.980008 3.181018 7.838589 2.195197 7.869261 3.184885 5.677024 3.005297 5.726816 4.319253 7.021401 4.443378 8.842845 3.021997 8.906329 4.453478 6.430293 4.893297 9.775091 4.331231 9.800469 4.902511 6.252063 7.598692 0.000000 5.565651 5.407019 7.256297 2.193400 8.094564 1.107903 7.795118 3.182194 9.039374 2.194778 8.872361 3.185158 6.390369 3.007922 6.065358 4.322784 7.533323 4.446543 10.164997 3.021779 9.876455 4.454029 6.693014 4.896672 11.050488 4.331427 10.916700 4.902959 7.598785 8.756064 1.775521 0.000000 2.711221 2.586921 2.184626 4.542699 2.941375 5.647615 3.468364 5.120699 4.323593 6.659657 4.542732 6.393047 1.094379 3.499138 2.183033 3.022584 3.952139 4.813106 5.582931 7.951426 5.931033 7.512240 3.457894 3.824943 6.757224 8.873368 6.898963 8.677946 3.052445 3.062433 5.461117 6.230486 0.000000 2.587052 2.711249 4.543347 2.184672 5.648049 2.941450 5.121686 3.468397 6.660346 4.323672 6.394029 4.542767 3.499562 1.094379 3.023263 2.182996 4.814292 3.952155 7.952076 5.583042 7.513413 5.931049 3.826043 3.457873 8.874232 6.757314 8.679037 6.899013 5.461362 6.230746 3.052530 3.062501 3.499009 0.000000 4.610251 5.874828 3.457404 7.716312 4.605908 8.199192 2.188741 8.908964 4.289601 9.663361 2.959944 10.014405 3.953727 6.522207 3.451996 6.717964 1.095883 9.050957 5.421029 10.743307 3.189722 11.378550 2.170159 8.052123 5.540302 12.025264 4.598016 12.307873 5.315986 5.318999 7.755185 8.191636 5.047906 5.624931 0.000000 5.874842 4.610198 7.715231 3.457407 8.197570 4.605910 8.908265 2.188738 9.661935 4.289601 10.013477 2.959933 6.521284 3.953744 6.717724 3.452004 9.050764 1.095883 10.741646 5.421007 11.377801 3.189650 8.052195 2.170169 12.023836 5.540244 12.306854 4.597935 7.753620 8.189482 5.316020 5.318982 5.623614 5.047923 10.063494 0.000000 8.029186 8.375934 4.324661 9.375570 2.946064 9.835874 4.536158 10.023481 2.180395 10.749774 3.461814 10.843160 5.576852 8.705495 6.755936 8.718075 5.925849 10.033656 1.096502 11.633567 3.954854 11.814100 6.894694 9.406416 2.185711 12.542540 3.453642 12.623006 3.067450 3.067186 9.066824 10.488574 5.835974 8.383699 6.413711 10.700036 0.000000 8.376182 8.029270 9.376008 4.324702 9.835873 2.946112 10.024593 4.536173 10.750308 2.180394 10.844317 3.461804 8.705662 5.576903 8.718720 6.755966 10.035210 5.925862 11.634027 1.096501 11.815739 3.954848 9.407777 6.894706 12.543507 2.185718 12.624519 3.453647 9.066566 10.488120 3.067475 3.067277 8.383243 5.836108 10.702034 6.413696 11.755072 0.000000 6.891593 7.979633 4.285121 9.510150 4.609018 9.849505 2.953029 10.652938 3.465591 11.229006 2.189120 11.641736 5.420139 8.469351 5.540437 8.709536 3.186510 10.841515 3.954501 12.187833 1.096149 12.948895 4.588057 9.938551 3.453551 13.442663 2.182196 13.787475 5.321522 5.322309 9.176201 9.989803 6.414093 7.635462 2.680163 11.805010 5.050963 12.071379 0.000000 7.979634 6.891485 9.509190 4.285085 9.847893 4.609005 10.652483 2.952982 11.227681 3.465595 11.641047 2.189119 8.468505 5.420099 8.709418 5.540366 10.841649 3.186437 12.186229 3.954494 12.948476 1.096147 9.938891 4.587977 13.441394 3.453537 13.786747 2.182181 9.174553 9.987590 5.321515 5.322307 7.634123 6.414085 11.805434 2.680068 12.069314 5.050956 13.398805 0.000000 2.657362 4.041044 3.910100 6.223113 5.419129 6.911402 3.434524 7.367482 5.778414 8.364359 4.791817 8.577920 3.458735 4.908749 2.185601 4.974834 2.175801 7.411336 7.125443 9.556373 5.481097 9.938725 1.097536 6.339014 7.600375 10.793984 6.887761 10.960040 5.975315 5.977830 6.788428 6.778891 4.357602 4.065485 2.497387 8.426445 7.946215 9.641450 5.148893 10.301944 0.000000 4.040957 2.657259 6.221979 3.910090 6.909952 5.419124 7.366558 3.434512 8.362981 5.778416 8.576829 4.791799 4.907773 3.458734 4.974377 2.185599 7.410757 2.175789 9.554846 7.125439 9.937721 5.481031 6.338699 1.097536 10.792566 7.600337 10.958853 6.887696 6.787149 6.777059 5.975356 5.977791 4.064316 4.357568 8.425958 2.497395 9.639759 7.946223 10.301136 5.148807 6.698168 0.000000 1.022378 2.066735 4.538866 4.656789 5.980685 5.680308 4.808703 5.564651 6.861172 6.957222 6.282102 6.889578 3.386625 3.299511 2.109975 3.011182 4.024939 5.402404 8.265628 8.266640 7.299026 8.163975 2.621011 4.270845 9.059253 9.353331 8.634049 9.304690 6.310590 6.331672 5.904541 5.610137 3.725404 2.855166 4.717790 6.361161 8.862612 8.570495 7.208360 8.394772 2.394630 4.589146 0.000000 2.066736 1.022386 4.656037 4.538814 5.679489 5.980662 5.563946 4.808585 6.956376 6.861113 6.888815 6.281974 3.298853 3.386624 3.010766 2.109932 5.401840 4.024776 8.265739 8.265578 8.163242 7.298829 4.270451 2.620851 9.352450 9.059142 9.303883 8.633874 5.903853 5.609210 6.310594 6.331675 2.854588 3.725408 6.360618 4.717611 8.569568 8.862603 8.394112 7.208117 4.588936 2.394416 2.684584 0.000000 9.470688 10.099414 5.796651 11.168559 4.819540 11.476920 5.369669 12.006839 3.428087 12.532100 3.918607 12.812360 7.190188 10.420214 8.082042 10.566810 6.518300 12.131633 2.182619 13.350081 3.449914 13.880324 7.784316 11.444622 1.095829 14.378292 2.179185 14.622151 5.145047 5.145201 10.629545 11.972055 7.729795 9.889692 6.592710 12.893514 2.515258 13.310788 4.351754 14.237235 8.692255 11.729309 10.145693 10.362731 0.000000 10.099591 9.470704 11.168463 5.796669 11.476242 4.819577 12.007408 5.369659 12.531899 3.428096 12.812860 3.918598 10.419992 7.190212 10.567205 8.082035 12.132757 6.518272 13.349699 2.182618 13.881278 3.449910 11.445693 7.784288 14.378408 1.095830 14.622889 2.179188 10.628665 11.970823 5.145061 5.145290 9.888860 7.729896 12.895078 6.592649 13.309880 2.515262 14.238672 4.351743 11.730808 8.692217 10.363639 10.145589 15.090759 0.000000 9.011650 9.934773 5.778071 11.220569 5.423130 11.478772 4.788023 12.268021 3.914157 12.734578 3.430853 13.150662 7.126364 10.319100 7.606129 10.558880 5.485041 12.466665 3.449570 13.589030 2.177394 14.368744 6.886515 11.660727 2.177457 14.771827 1.096129 15.130015 5.982808 5.983289 10.672190 11.755019 7.949155 9.580716 5.159096 13.358106 4.352755 13.446723 2.508904 14.810180 7.573411 11.999966 9.470399 10.286889 2.500827 15.501274 0.000000 9.934847 9.011588 11.219889 5.778061 11.477411 5.423146 12.267933 4.787991 12.733579 3.914170 13.150375 3.430850 10.318462 7.126352 10.558962 7.606081 12.467196 5.484981 13.587750 3.449571 14.368811 2.177398 11.661377 6.886450 14.770964 2.177451 15.129775 1.096129 10.670722 11.753034 5.982811 5.983341 9.579526 7.949200 13.359007 5.159003 13.444909 4.352756 14.810727 2.508896 12.001100 7.573333 10.287685 9.470197 15.500236 2.500825 16.100967 0.000000 C26H20N2 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 0 340.2915999999998 AuxInfo=1/0/N:25,26,27,28,19,20,21,22,23,24,17,18,5,6,13,14,9,10,3,4,15,16,11,12,7,8,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:48NNC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s3;s4;s5;s6;s7s9;s8s10;s3;s4;s1s13;s2s14;s7;s8;s9;s10;s11;s12;s15s17;s16s18;s19;s20;s21s25;s22s26;s5;s5;s6;s6;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s1;s2;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3490078 0.0675561 0.0620042 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= 21736 NPrTT= 112276 LenC2= 16691 LenP2D= 51072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.10D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 292 292 293 293 293 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1110.39978190961 -1110.51568435211 -0.115902442503 -1110.68271996974 -0.167035617633 -1110.01918823109 0.663531738652 -1110.70398420464 -0.684795973554 -1110.77903650633 -0.075052301688 -1110.78026512823 -0.001228621902 -1110.78029441639 -0.000029288160 -1110.78030395378 -0.000009537387 -1110.78032143207 -0.000017478290 -1110.78033543763 -0.000014005554 -1110.78033404060 0.000001397025 -1110.78033567004 -0.000001629443 -1110.78033568233 -0.000000012291 -1110.78033568348 -0.000000001150 -1110.78033568376 -0.000000000275 -1110.78033568383 -0.000000000075 -1110.78033568 17 1.104979064929e+03 -6.959075627898e+03 2.553678783045e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330214 IEndB= 330214 NGot= 402653184 MDV= 402442331 LenX= 402442331 LenY= 402339490 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652380 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= 620000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.14D-14 1.00D-09 XBig12= 1.00D+03 1.74D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.14D-14 1.00D-09 XBig12= 1.44D+02 2.01D+00. 144 vectors produced by pass 2 Test12= 2.14D-14 1.00D-09 XBig12= 6.85D-01 7.44D-02. 144 vectors produced by pass 3 Test12= 2.14D-14 1.00D-09 XBig12= 3.66D-04 1.34D-03. 100 vectors produced by pass 4 Test12= 2.14D-14 1.00D-09 XBig12= 9.81D-08 1.73D-05. 15 vectors produced by pass 5 Test12= 2.14D-14 1.00D-09 XBig12= 1.69D-11 2.25D-07. 3 vectors produced by pass 6 Test12= 2.14D-14 1.00D-09 XBig12= 5.95D-15 6.68D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 694 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 324.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 453.151 0.028 278.341 -30.197 -0.018 243.469 734.453 0.081 562.595 -93.745 -0.059 531.300 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9007.400S 2018-03-24T20:29:39.000+01:00 -14.04964 -14.04959 -9.95105 -9.95105 -9.90961 -9.90960 -9.90511 -9.90511 -9.90473 -9.90473 -9.90450 -9.90450 -9.90423 -9.90423 -9.90375 -9.90375 -9.89967 -9.89967 -9.89898 -9.89898 -9.89876 -9.89876 -9.89845 -9.89844 -9.89797 -9.89797 -9.89792 -9.89792 -0.93349 -0.80905 -0.80093 -0.78846 -0.76113 -0.74639 -0.72134 -0.70766 -0.68871 -0.68268 -0.66888 -0.66851 -0.64565 -0.62717 -0.62081 -0.61884 -0.57849 -0.56105 -0.54361 -0.54328 -0.52770 -0.51854 -0.51575 -0.51214 -0.49196 -0.47221 -0.47020 -0.45696 -0.45692 -0.42600 -0.41985 -0.40599 -0.40578 -0.39536 -0.39514 -0.38889 -0.38879 -0.38613 -0.38243 -0.37792 -0.37451 -0.36004 -0.35823 -0.35469 -0.35367 -0.33662 -0.33417 -0.32400 -0.32399 -0.31462 -0.31431 -0.30704 -0.30655 -0.28999 -0.28779 -0.28611 -0.28607 -0.27681 -0.27526 -0.22362 -0.22310 -0.22306 -0.21946 -0.21295 -0.21264 -0.17032 -0.16562 -0.04943 -0.04917 -0.04182 -0.03715 -0.02388 -0.02145 0.01119 0.01181 0.04598 0.06663 0.08387 0.08467 0.08648 0.08773 0.09927 0.10082 0.10812 0.11499 0.12476 0.12831 0.13083 0.13109 0.13466 0.13541 0.14067 0.14266 0.14352 0.14580 0.14651 0.16341 0.16356 0.17255 0.18252 0.18435 0.18621 0.19237 0.19368 0.20842 0.21353 0.21503 0.22102 0.22418 0.22420 0.23100 0.23373 0.23686 0.24286 0.25123 0.25448 0.25500 0.26622 0.26697 0.27509 0.28090 0.28997 0.29041 0.29645 0.29877 0.30198 0.30262 0.30734 0.30815 0.31195 0.31561 0.32258 0.32430 0.33612 0.33654 0.33987 0.34283 0.34530 0.35189 0.36062 0.36227 0.36756 0.36856 0.37206 0.37302 0.37645 0.38128 0.38404 0.38685 0.38758 0.39217 0.39519 0.39601 0.40058 0.40411 0.41039 0.41456 0.41843 0.42288 0.42299 0.42485 0.43164 0.43668 0.44172 0.44333 0.44418 0.44563 0.44607 0.45291 0.46106 0.46188 0.47373 0.47552 0.49330 0.49708 0.50336 0.51850 0.52545 0.52634 0.52790 0.53186 0.53289 0.54575 0.55568 0.56014 0.57446 0.59139 0.59290 0.60045 0.60605 0.60889 0.61635 0.61861 0.62639 0.63286 0.64089 0.64905 0.65128 0.65974 0.69537 0.69776 0.70169 0.71487 0.71935 0.73175 0.74157 0.76676 0.76765 0.77709 0.78370 0.79265 0.79687 0.82655 0.82739 0.84414 0.85379 0.88156 0.91579 0.92273 0.92948 0.93246 0.93382 0.94489 0.95894 0.96403 0.96916 0.97212 0.97319 0.99872 1.00370 1.01040 1.01747 1.01780 1.02360 1.06599 1.09916 1.10306 1.10413 1.13205 1.14281 1.15309 1.15343 1.15924 1.16839 1.18576 1.20348 1.20513 1.20631 1.20997 1.22316 1.24994 1.25274 1.28595 1.30930 1.39570 1.40327 1.41751 1.43182 1.44716 1.46585 1.46725 1.47136 1.48950 1.56185 22.27432 22.28369 22.45462 22.46000 22.53357 22.54097 22.57996 22.58604 22.59700 22.60655 22.62507 22.62742 22.65424 22.65591 22.67715 22.67813 22.71477 22.71489 22.73714 22.74270 22.75371 22.75895 22.79628 22.79837 22.82509 22.82943 31.47983 31.54792 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 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 C C C H H H H H H H H H H H H H H H H H H H H -0.450128 -0.450112 0.324716 0.324728 -0.702300 -0.702297 0.173100 0.173083 0.270434 0.270430 0.191773 0.191788 -0.599039 -0.599013 0.519606 0.519632 -0.379888 -0.379884 -0.424177 -0.424176 -0.402932 -0.402937 -0.475991 -0.476025 -0.242748 -0.242748 -0.234349 -0.234352 0.245541 0.242615 0.245538 0.242616 0.270611 0.270603 0.235787 0.235785 0.238793 0.238792 0.234876 0.234875 0.220523 0.220524 0.297886 0.297868 0.222983 0.222982 0.222303 0.222303 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 C C C -0.152242 -0.152244 0.324716 0.324728 -0.214143 -0.214143 0.173100 0.173083 0.270434 0.270430 0.191773 0.191788 -0.328428 -0.328410 0.519606 0.519632 -0.144101 -0.144098 -0.185384 -0.185384 -0.168056 -0.168062 -0.255468 -0.255500 -0.019765 -0.019766 -0.012046 -0.012049 0.00000 2.94549788e-04 7.66955287e-01 2.08266502e-04 4.53151020e+02 2.82129076e-02 2.78341299e+02 -3.01965389e+01 -1.79661118e-02 2.43469132e+02 -3.5321 0.0002 0.0005 0.0007 5.2188 9.9400 11.5828 15.3087 27.9424 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.5128 15.1742 27.9390 58.9984 59.4649 127.4366 128.3682 137.6833 143.2265 173.5791 196.8528 235.9287 237.1604 237.9058 237.9619 273.0675 325.9567 335.4542 338.1860 386.9527 417.2410 421.4285 423.4183 434.4499 435.0214 467.1182 483.3110 499.5837 506.3911 515.6664 542.8340 544.4179 565.7075 587.8916 598.3502 605.6405 622.7528 636.5267 659.0608 705.0053 707.1915 725.3980 725.5406 738.3058 739.1399 752.9745 754.9125 772.8555 773.4313 815.8287 816.6053 821.9780 822.0681 863.7851 865.1366 874.3510 879.6899 930.4209 930.8487 938.1599 939.8224 940.9441 941.1346 965.9783 966.3808 981.2623 981.2736 992.2479 992.9090 1024.6768 1024.7763 1093.7197 1094.4978 1110.1700 1121.4564 1124.9159 1131.6071 1131.8278 1147.5186 1166.9732 1167.1292 1184.3522 1186.0297 1195.8558 1200.7725 1201.1163 1224.7567 1236.8782 1269.7856 1287.5968 1289.2461 1301.3243 1306.4915 1345.2465 1367.3614 1373.6535 1388.6042 1388.6398 1426.0984 1426.9202 1444.4972 1444.8979 1449.0881 1456.1845 1461.6152 1462.4803 1479.0619 1490.7767 1497.3993 1506.1004 1589.4330 1590.5026 1592.1091 1596.7428 1620.1305 1620.6442 1629.1097 1638.7345 2982.1250 2982.1529 3026.0233 3026.0666 3112.2087 3112.2239 3118.0179 3118.0281 3124.6508 3124.6613 3138.5530 3138.5817 3140.4479 3140.5150 3149.2178 3149.9088 3158.9008 3158.9697 3499.4963 3510.6181 6.5388 4.1154 3.9471 5.7372 5.6873 4.6755 4.1229 4.4610 4.9805 5.2013 4.6685 2.1918 2.1275 5.5112 6.5205 1.0985 4.8172 4.8536 5.2168 5.9218 3.9799 2.7027 3.6421 2.8731 2.8679 1.2926 4.4132 3.9424 3.2661 2.4863 6.2074 5.9828 5.5712 2.9990 3.0344 4.4701 6.3465 6.6015 5.7788 3.0158 2.8475 5.2761 5.3203 1.6540 1.6492 5.2485 5.2808 2.0300 2.0659 1.5821 1.5743 4.7682 4.6257 1.3946 1.3802 1.3935 1.4328 1.5510 1.5407 3.1248 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