Gaussian 09 GINC-KIMIK2111 CBGUSER 000158224 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 308.2002999999998 0 1 AuxInfo=1/0/N:22,21,23,24,19,18,14,10,8,11,9,20,7,13,6,15,12,17,16,5,3,4,1,2/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:52OOOOO1C3C3CCCCC3C3CC3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s8;s7;s1s6;s5s6s9;s10;s3s7;s2s12;s4s15s16;s11;s14;s1s2;s18;s19;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7239.inp" -scrdir="/scratch/" chk=000158224.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000158224 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 (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 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 14 14 14 15 16 18 18 18 19 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 24 12 20 16 20 15 23 17 24 13 7 12 13 11 15 9 10 25 26 13 27 28 14 29 30 18 31 32 16 19 33 34 17 17 21 35 36 22 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 1.3609 1.4422 1.3608 1.4422 1.3651 1.4249 1.3569 1.4287 1.2289 1.3969 1.3799 1.4929 1.4969 1.406 1.5305 1.5312 1.0968 1.097 1.5218 1.0952 1.0957 1.5302 1.0938 1.0964 1.533 1.0928 1.0957 1.376 1.5293 1.0967 1.0966 1.397 1.3798 1.5204 1.0974 1.0928 1.5205 1.0956 1.0961 1.0959 1.096 1.0939 1.0944 1.0948 1.0947 1.0945 1.0946 1.0934 1.0952 1.0942 1.0938 1.0954 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 16 15 17 7 7 12 6 6 11 9 9 9 10 10 25 8 8 8 13 13 27 8 8 8 14 14 29 7 7 7 18 18 31 1 1 6 5 5 6 10 10 10 19 19 33 3 3 7 2 2 12 4 4 15 11 11 11 21 21 35 14 14 14 22 22 37 1 1 1 2 2 39 18 18 18 41 41 42 19 19 19 44 44 45 3 3 3 47 47 48 4 4 4 50 50 51 1 2 3 4 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 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 20 20 23 24 12 13 13 11 15 15 10 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 18 31 32 31 32 32 6 16 16 6 9 9 19 33 34 33 34 34 7 17 17 12 17 17 15 16 16 21 35 36 35 36 36 22 37 38 37 38 38 2 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 101.0105 101.0156 116.9297 117.2114 117.6604 121.818 120.5217 120.0426 120.5912 119.3662 113.4187 108.5681 109.6536 109.0462 109.2595 106.6699 112.125 109.3879 109.6231 107.9357 109.3141 108.37 113.4008 109.5933 109.0675 107.8448 109.1765 107.5943 112.0596 112.3162 110.6067 110.0122 108.6158 102.7932 125.9311 112.3226 121.7462 119.2 122.1096 118.6899 111.2137 109.6011 109.3962 109.6604 109.7265 107.1534 119.946 119.4543 120.5996 112.3234 125.9284 121.7481 121.3618 120.9836 117.6545 111.7686 109.6822 110.7729 108.4379 109.9889 105.9989 111.483 109.8337 109.9532 109.006 109.1666 107.2981 113.3278 108.6726 108.669 108.6654 108.6741 108.7446 111.0837 110.3033 110.8876 108.2099 108.1735 108.0776 111.0011 110.256 110.9981 108.0835 108.3135 108.0828 108.3201 112.1456 109.5159 108.738 108.6022 109.4459 107.9429 111.6457 110.1615 108.3272 108.2112 110.4382 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 12 12 12 20 20 16 16 16 23 23 15 15 15 24 24 17 17 17 12 12 13 13 7 7 13 13 7 7 12 12 6 6 6 15 15 15 6 6 11 11 10 10 10 25 25 25 26 26 26 9 9 9 25 25 25 26 26 26 8 8 27 27 28 28 8 8 8 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 1 1 6 6 10 10 10 33 33 33 34 34 34 3 3 7 7 2 2 12 12 11 11 11 35 35 35 36 36 36 14 14 14 37 37 37 38 38 38 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 12 12 20 20 20 16 16 20 20 20 15 15 23 23 23 17 17 24 24 24 7 7 7 7 12 12 12 12 13 13 13 13 11 11 11 11 11 11 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 6 16 2 39 40 12 17 1 39 40 7 17 47 48 49 15 16 50 51 52 11 15 11 15 1 16 1 16 5 9 5 9 18 31 32 18 31 32 3 17 3 17 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 5 6 5 6 5 6 19 33 34 19 33 34 19 33 34 21 35 36 21 35 36 21 35 36 2 17 2 17 22 37 38 22 37 38 22 37 38 4 16 4 16 4 15 4 15 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 179.9912 0.0214 -0.0551 -120.9614 120.8595 -0.0505 -179.9884 0.0659 120.9762 -120.8459 -90.0032 90.0976 158.0122 38.0056 -83.7024 -120.0847 60.0026 153.6404 34.6868 -88.4009 -179.9706 -0.0065 0.0495 -179.9864 -179.9539 0.0132 0.0263 179.9934 59.7342 -119.999 -120.2451 60.0217 89.9995 -34.4362 -148.6446 -89.965 145.5994 31.3909 -179.9011 -0.0031 0.0632 179.9612 -63.0767 177.2213 58.5248 175.5475 55.8455 -62.8509 59.3608 -60.3412 -179.0377 178.9295 58.3678 -59.1816 -59.9632 179.4752 61.9258 56.2739 -64.2878 178.1628 -28.8645 150.8606 91.6828 -88.5921 -150.6429 29.0821 -179.4635 -58.0424 59.17 -57.9178 63.5033 -179.2843 58.7084 -179.8705 -62.6582 178.6532 58.3527 -58.3114 -55.6404 -175.941 67.395 56.1588 -64.1418 179.1941 0.02 179.9609 -179.9512 -0.0103 -178.4769 60.592 -57.2623 60.1367 -60.7944 -178.6488 -57.3036 -178.2347 63.911 -0.0108 179.9048 -179.9093 0.0063 -0.1514 179.9327 179.9161 0.0002 58.2962 178.2796 -62.0294 179.3219 -60.6947 58.9963 -65.1833 54.8001 174.4911 60.4372 -179.8221 -60.0842 -178.1494 -58.4087 61.3292 -61.2345 58.5062 178.2441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 283 312 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 52 52 52 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= 20100 NPrTT= 101164 LenC2= 16992 LenP2D= 52047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 8.37D-05 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00206 0.00328 0.00346 0.00360 0.00366 0.00379 0.00384 0.00488 0.00495 0.00709 0.00855 0.01092 0.01188 0.01460 0.01649 0.01848 0.02043 0.02089 0.02155 0.02226 0.02331 0.02368 0.02599 0.03455 0.03493 0.03528 0.03549 0.03579 0.03706 0.04060 0.04415 0.04813 0.04834 0.04854 0.04864 0.04896 0.05208 0.05493 0.05537 0.05576 0.05623 0.05631 0.07681 0.08199 0.08354 0.08435 0.08450 0.08468 0.09195 0.09514 0.09562 0.10147 0.10227 0.10707 0.10768 0.11457 0.11555 0.12104 0.12221 0.12271 0.12293 0.12301 0.12741 0.13064 0.14464 0.15768 0.15945 0.15988 0.15999 0.16000 0.16001 0.16007 0.16009 0.16024 0.16048 0.16079 0.19540 0.21702 0.21805 0.21889 0.21907 0.22041 0.22085 0.22440 0.23362 0.24440 0.24572 0.24867 0.24929 0.25037 0.25475 0.25779 0.27395 0.28833 0.29107 0.29390 0.29432 0.29481 0.29735 0.30321 0.30541 0.31876 0.32900 0.32932 0.33121 0.33925 0.33990 0.34007 0.34026 0.34046 0.34059 0.34073 0.34094 0.34123 0.34142 0.34159 0.34177 0.34203 0.34228 0.34269 0.34270 0.34282 0.34282 0.34301 0.34312 0.34354 0.34368 0.34374 0.34418 0.34466 0.34525 0.34920 0.35293 0.36506 0.37840 0.40657 0.41443 0.42143 0.44779 0.45835 0.46546 0.48090 0.48621 0.51377 0.51667 0.52725 0.60895 0.78476 0.90130 RFO step: Lambda=-4.15875063D-07. 1 2 3 0.00126902 0.00000102 0.00000000 0.00001546 0.00001545 0.00001545 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 A91 A92 A93 A94 A95 A96 A97 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 2.70041 2.79596 2.70609 2.79727 2.66634 2.79687 2.63070 2.79280 2.39514 2.73742 2.66280 2.84497 2.87617 2.68299 2.91514 2.92171 2.09537 2.09091 2.90303 2.09568 2.09228 2.91916 2.09416 2.09958 2.94088 2.07962 2.08448 2.66011 2.92116 2.09745 2.09914 2.71978 2.65030 2.91533 2.09278 2.09391 2.91805 2.09610 2.09668 2.07737 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-0.00005 0.00004 0.00004 0.00003 0.00003 0.00003 0.00002 0.00004 0.00004 0.00003 2.70043 2.79584 2.70617 2.79700 2.66644 2.79708 2.63052 2.79285 2.39518 2.73740 2.66291 2.84495 2.87617 2.68292 2.91512 2.92171 2.09538 2.09092 2.90310 2.09565 2.09227 2.91918 2.09418 2.09958 2.94090 2.07965 2.08446 2.66033 2.92117 2.09746 2.09915 2.71979 2.65038 2.91534 2.09280 2.09388 2.91807 2.09610 2.09669 2.07736 2.09496 2.09007 2.08959 2.09083 2.09133 2.08962 2.09099 2.08004 2.09280 2.08448 2.07844 2.08277 2.08735 1.83201 1.81036 2.02331 2.07030 2.02211 2.14678 2.11403 2.13130 2.09268 2.05608 1.98051 1.89855 1.90063 1.90726 1.90212 1.87171 1.97371 1.92551 1.94070 1.87042 1.91363 1.83339 1.96983 1.90494 1.91106 1.90306 1.90746 1.86452 1.95499 1.91967 1.89843 1.90008 1.88415 1.90571 2.21564 1.90105 2.16173 2.12067 2.08924 2.07325 1.97750 1.90387 1.91094 1.90591 1.90629 1.85534 2.06501 2.07036 2.14406 1.93146 2.23022 2.11800 2.04116 2.21446 2.02750 1.95126 1.90296 1.90922 1.92081 1.91063 1.86701 1.97191 1.90322 1.90571 1.91245 1.91248 1.85435 1.86470 1.90472 1.90242 1.90448 1.90735 1.97686 1.93337 1.94328 1.93720 1.88454 1.88168 1.88141 1.93695 1.94776 1.93556 1.88173 1.87752 1.88154 1.83465 1.92625 1.93278 1.91883 1.92510 1.92450 1.82401 1.94030 1.92736 1.93282 1.92355 1.91440 -3.01916 0.22476 -0.37236 -2.42928 1.68675 -0.24142 2.99014 0.37399 2.43106 -1.68189 -2.02081 1.21113 3.09697 1.02880 -1.10725 2.82334 -0.33066 -3.03953 1.15785 -0.97127 -3.05543 -0.00046 0.11067 -3.11753 -3.04436 -0.01939 0.07322 3.09818 0.44173 -2.70628 -2.67409 0.46109 1.35134 -0.76421 -2.85059 -1.70537 2.46227 0.37589 -3.03368 0.01349 0.02498 3.07216 -1.24678 2.94199 0.91502 2.90955 0.81513 -1.21183 0.87501 -1.21941 3.03681 3.14120 1.02226 -1.01308 -1.01999 -3.13892 1.10893 1.02024 -1.09869 -3.13403 -0.33221 2.81567 1.79345 -1.34185 -2.50880 0.63909 3.13965 -1.01659 1.00707 -1.02354 1.10341 3.12707 1.00871 3.13566 -1.12387 -3.12941 1.02599 -1.01017 -1.00260 -3.13038 1.11664 1.06415 -1.06364 -3.09980 0.01165 3.07000 -3.03147 0.02688 3.13189 1.00081 -1.01839 1.00608 -1.12500 3.13899 -1.01613 3.13598 1.11678 -0.11270 3.03996 3.12359 -0.00694 -0.09883 3.03044 3.14136 -0.01256 1.04970 -3.13609 -1.04007 -3.11599 -1.01859 1.07742 -1.06872 1.02868 3.12469 1.04187 3.14113 -1.04396 -3.11542 -1.01616 1.08193 -1.08724 1.01203 3.11011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000263 0.000030 0.006770 0.001269 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.436326e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 14 14 14 15 16 18 18 18 19 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 24 12 20 16 20 15 23 17 24 13 7 12 13 11 15 9 10 25 26 13 27 28 14 29 30 18 31 32 16 19 33 34 17 17 21 35 36 22 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 1.429 1.4796 1.432 1.4803 1.411 1.48 1.3921 1.4779 1.2675 1.4486 1.4091 1.5055 1.522 1.4198 1.5426 1.5461 1.1088 1.1065 1.5362 1.109 1.1072 1.5448 1.1082 1.1111 1.5562 1.1005 1.1031 1.4077 1.5458 1.1099 1.1108 1.4392 1.4025 1.5427 1.1075 1.108 1.5442 1.1092 1.1095 1.0993 1.1086 1.106 1.1058 1.1064 1.1067 1.1058 1.1065 1.1007 1.1075 1.1031 1.0999 1.1022 1.1046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 16 15 17 7 7 12 6 6 11 9 9 9 10 10 25 8 8 8 13 13 27 8 8 8 14 14 29 7 7 7 18 18 31 1 1 6 5 5 6 10 10 10 19 19 33 3 3 7 2 2 12 4 4 15 11 11 11 21 21 35 14 14 14 22 22 37 1 1 1 2 2 39 18 18 18 41 41 42 19 19 19 44 44 45 3 3 3 47 47 48 4 4 4 50 50 51 1 2 3 4 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 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 20 20 23 24 12 13 13 11 15 15 10 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 18 31 32 31 32 32 6 16 16 6 9 9 19 33 34 33 34 34 7 17 17 12 17 17 15 16 16 21 35 36 35 36 36 22 37 38 37 38 38 2 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 104.9679 103.7267 115.9233 118.5821 115.8654 123.0062 121.114 122.1136 119.8989 117.8086 113.4794 108.7769 108.8998 109.2736 108.9847 107.2399 113.0969 110.3235 111.1954 107.1594 109.6413 105.0397 112.8618 109.1467 109.4956 109.0359 109.2893 106.8301 112.0075 109.9897 108.775 108.8695 107.9594 109.1821 126.946 108.9272 123.8511 121.5042 119.7222 118.7727 113.3019 109.0833 109.4898 109.2007 109.223 106.3027 118.3249 118.6223 122.8386 110.6658 127.7731 121.3589 116.9848 126.8418 116.1698 111.8001 109.0332 109.3874 110.0554 109.4709 106.9705 112.982 109.0465 109.1889 109.5757 109.5776 106.2452 106.8303 109.1206 109.0182 109.1017 109.3052 113.2631 110.7753 111.3435 110.9915 107.9763 107.8109 107.7961 110.9792 111.5986 110.8999 107.8147 107.5734 107.8044 105.1224 110.3712 110.741 109.9378 110.2962 110.2617 104.5232 111.1687 110.4287 110.7422 110.202 109.6852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 12 12 12 20 20 16 16 16 23 23 15 15 15 24 24 17 17 17 12 12 13 13 7 7 13 13 7 7 12 12 6 6 6 15 15 15 6 6 11 11 10 10 10 25 25 25 26 26 26 9 9 9 25 25 25 26 26 26 8 8 27 27 28 28 8 8 8 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 1 1 6 6 10 10 10 33 33 33 34 34 34 3 3 7 7 2 2 12 12 11 11 11 35 35 35 36 36 36 14 14 14 37 37 37 38 38 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 12 12 20 20 20 16 16 20 20 20 15 15 23 23 23 17 17 24 24 24 7 7 7 7 12 12 12 12 13 13 13 13 11 11 11 11 11 11 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 6 16 2 39 40 12 17 1 39 40 7 17 47 48 49 15 16 50 51 52 11 15 11 15 1 16 1 16 5 9 5 9 18 31 32 18 31 32 3 17 3 17 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 5 6 5 6 5 6 19 33 34 19 33 34 19 33 34 21 35 36 21 35 36 21 35 36 2 17 2 17 22 37 38 22 37 38 22 37 38 4 16 4 16 4 15 4 15 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 -173.0226 12.8656 -21.3278 -139.1496 96.6806 -13.8458 171.325 21.4312 139.2654 -96.389 -115.7828 69.3824 177.4087 58.9096 -63.477 161.6667 -19.0564 -174.1297 66.3559 -55.6297 -175.0519 -0.02 6.3147 -178.6534 -174.4253 -1.1356 4.2361 177.5259 25.3793 -154.9829 -153.1844 26.4534 77.4573 -43.7557 -163.29 -97.6738 141.1133 21.579 -173.8179 0.7851 1.4252 176.0282 -71.4391 168.5616 52.431 166.7048 46.7055 -69.425 50.1361 -69.8632 174.0062 179.9722 58.5674 -58.0511 -58.4488 -179.8537 63.5278 58.4445 -62.9604 -179.5788 -19.0537 161.3019 102.74 -76.9044 -143.7722 36.5835 179.8888 -58.2465 57.6999 -58.6436 63.2211 179.1675 57.7961 179.6608 -64.3928 -179.3102 58.7734 -57.8882 -57.4533 -179.3698 63.9687 60.9582 -60.9582 -177.6198 0.6848 175.8993 -173.6496 1.565 179.4475 57.3452 -58.3454 57.6484 -64.4539 179.8555 -58.2152 179.6825 63.992 -6.4672 174.1776 178.9451 -0.4101 -5.6746 173.6074 179.9926 -0.7253 60.1417 -179.6839 -59.5918 -178.5312 -58.3568 61.7353 -61.2321 58.9423 179.0345 59.6925 179.9716 -59.8165 -178.5024 -58.2234 61.9885 -62.2965 57.9825 -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 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 0 308.2002999999998 AuxInfo=1/0/N:22,21,23,24,19,18,14,10,8,11,9,20,7,13,6,15,12,17,16,5,3,4,1,2/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:52OOOOO1C3C3CCCCC3C3CC3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s8;s7;s1s6;s5s6s9;s10;s3s7;s2s12;s4s15s16;s11;s14;s1s2;s18;s19;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3968070 0.1316928 0.1045998 -10.01999 -9.98661 -9.96814 -9.96426 -9.96266 -9.95192 -9.94278 -9.93893 -9.91195 -9.91114 -9.89505 -9.88366 -9.88052 -9.87862 -9.87686 -9.87532 -9.87505 -9.86967 -9.86867 -1.07955 -0.99815 -0.98732 -0.97087 -0.97051 -0.80497 -0.73438 -0.73127 -0.71579 -0.70166 -0.69342 -0.65895 -0.65293 -0.64121 -0.63611 -0.60019 -0.59069 -0.57356 -0.56032 -0.52991 -0.52080 -0.51202 -0.50874 -0.49014 -0.48447 -0.47324 -0.47133 -0.44669 -0.43433 -0.42703 -0.42585 -0.41318 -0.40740 -0.40572 -0.39717 -0.39399 -0.38730 -0.38398 -0.37714 -0.37634 -0.36628 -0.36376 -0.35673 -0.35316 -0.34871 -0.34490 -0.34049 -0.33137 -0.32370 -0.31667 -0.31515 -0.31138 -0.29699 -0.29621 -0.29480 -0.28760 -0.28126 -0.27902 -0.27115 -0.26819 -0.26120 -0.25415 -0.23942 -0.21913 -0.20316 -0.19549 -0.18043 -0.07119 -0.02273 -0.01812 0.03218 0.05042 0.06125 0.07350 0.07459 0.08058 0.08626 0.09620 0.10063 0.10413 0.10843 0.11279 0.11988 0.12558 0.13403 0.13614 0.14008 0.14873 0.15131 0.15630 0.15822 0.16223 0.16644 0.16888 0.16969 0.17254 0.17399 0.17650 0.18787 0.18898 0.19116 0.19342 0.19922 0.20143 0.20367 0.20871 0.21071 0.21760 0.21780 0.22392 0.22574 0.22785 0.23139 0.23945 0.24137 0.24759 0.24908 0.25311 0.25778 0.25934 0.26660 0.26685 0.27695 0.28225 0.28652 0.28979 0.29689 0.29870 0.30594 0.31299 0.31519 0.32348 0.32532 0.33107 0.33629 0.34078 0.34254 0.35066 0.35179 0.35556 0.36942 0.37234 0.38332 0.39339 0.39705 0.40702 0.41043 0.41632 0.42495 0.43026 0.43133 0.43860 0.44634 0.45290 0.46023 0.46502 0.47451 0.48262 0.49614 0.50374 0.50615 0.51482 0.52019 0.52990 0.54225 0.54526 0.55929 0.57061 0.57264 0.58559 0.59850 0.62493 0.63289 0.63941 0.65188 0.65428 0.66512 0.68320 0.70044 0.71402 0.72969 0.74448 0.76544 0.78509 0.79270 0.81810 0.82874 0.83391 0.85320 0.87271 0.87864 0.88559 0.89012 0.89744 0.90785 0.91724 0.92394 0.93421 0.95191 0.96336 0.97216 0.98266 0.99500 1.00952 1.01714 1.01993 1.02818 1.03547 1.04926 1.06705 1.06892 1.07684 1.08643 1.09677 1.10073 1.10394 1.10621 1.11081 1.12304 1.13665 1.14433 1.15472 1.16452 1.17207 1.17561 1.18160 1.19081 1.19934 1.21994 1.22712 1.23943 1.24617 1.25002 1.26293 1.27741 1.29046 1.32473 1.33077 1.38753 1.38882 1.42997 1.51979 1.54550 1.73559 1.75958 1.77121 1.80865 1.84156 22.30582 22.46985 22.51633 22.51943 22.53377 22.56186 22.58039 22.58785 22.60201 22.62213 22.63721 22.67427 22.68081 22.69939 22.71605 22.72018 22.72472 22.74338 22.87432 41.54300 41.54597 41.57152 41.57653 41.59419 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 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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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 2.0947 1.3252 0.3698 2.5061 -133.5670 -133.9184 -150.8918 4.4106 13.7031 -10.5373 5.8921 5.5407 -11.4327 4.4106 13.7031 -10.5373 174.6204 43.2994 -10.3269 59.4409 22.4427 34.7198 24.9212 6.0862 14.0523 -16.3543 -9893.4883 -2892.8766 -535.8422 -87.2660 97.3770 41.2334 -57.2238 -30.9861 9.3936 -2086.6731 -1789.4302 -591.5206 -50.6529 27.9919 8.7117 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2002999999998 AuxInfo=1/0/N:22,21,23,24,19,18,14,10,8,11,9,20,7,13,6,15,12,17,16,5,3,4,1,2/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:52OOOOO1C3C3CCCCC3C3CC3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s8;s7;s1s6;s5s6s9;s10;s3s7;s2s12;s4s15s16;s11;s14;s1s2;s18;s19;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3497434 0.1199375 0.0962086 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= 281 281 281 282 282 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 20100 NPrTT= 101164 LenC2= 16640 LenP2D= 50326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.11D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 282 282 282 282 282 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1114.90577987268 -1114.97203522964 -0.066255356968 -1115.28076681936 -0.308731589710 -1115.24069426580 0.040072553551 -1115.38809358064 -0.147399314832 -1115.39668363738 -0.008590056742 -1115.39779213406 -0.001108496680 -1115.39802326662 -0.000231132566 -1115.39803658404 -0.000013317418 -1115.39803953698 -0.000002952941 -1115.39803919733 0.000000339657 -1115.39804003230 -0.000000834977 -1115.39804017649 -0.000000144183 -1115.39804021436 -0.000000037875 -1115.39804021757 -0.000000003207 -1115.39804021770 -0.000000000135 -1115.39804021771 -0.000000000010 -1115.39804021763 0.000000000087 -1115.39804022 18 1.112066974555e+03 -7.026629251578e+03 2.587880405983e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=979471480. IVT= 285646 IEndB= 285646 NGot= 2818572288 MDV= 1852199697 LenX= 1852199697 LenY= 1852111640 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.24106701e-01 5.21360314e-01 1.45489491e-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 8 8 8 8 8 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 -0.002811632 0.024912581 0.001377352 0.021564929 0.013839906 -0.005872843 -0.010023976 -0.022282080 -0.024642872 0.007940333 -0.027922544 -0.020608680 -0.024169309 -0.008336164 0.043265612 -0.007828653 0.011684345 -0.002846821 -0.006058806 -0.015101668 0.009043627 -0.003004649 0.001280972 0.001637196 -0.003833477 -0.004900891 0.000291215 -0.001799095 0.005555207 0.003388952 -0.003207941 -0.009666499 0.004305784 -0.025827564 -0.034809872 0.002191379 0.016133626 0.010989882 -0.028225646 0.007491857 -0.003262474 -0.003618414 -0.009654394 0.012384909 0.004257418 -0.010011392 -0.032742845 0.002331928 0.000271101 0.007553956 0.001315630 0.002893229 -0.005785815 -0.003274773 -0.004191838 0.004777703 0.001912799 0.027744875 0.068055524 -0.006475963 -0.003308579 -0.001310598 -0.001962587 -0.004017773 -0.004911908 -0.000918098 0.008994113 -0.009656388 0.012232020 0.018618098 0.004141429 0.006254321 -0.002962150 0.005775545 -0.004380173 -0.000576061 0.001219629 0.006252462 0.005738894 0.007314766 -0.000598705 0.004707819 0.000653023 -0.006322315 0.004339390 -0.005126277 0.003983098 0.001815835 -0.003474404 -0.008064439 -0.004054497 0.007749673 0.002258716 0.004251398 -0.007213055 -0.002496352 -0.002099238 0.002445975 0.007131456 -0.004886452 0.005640848 -0.004375829 0.006124564 -0.001311825 -0.003682573 -0.002322777 0.007840970 -0.001785104 0.005153341 -0.005158236 0.003891789 0.003878956 -0.002372025 -0.006962674 0.002888317 0.002421847 0.006276484 -0.000777330 0.002480001 -0.006712912 -0.005596860 0.001900461 0.005592905 -0.005495712 -0.002614369 -0.004709974 0.001950853 -0.006410815 0.002770077 -0.004152570 0.004742770 -0.003957605 -0.005454760 -0.006103721 -0.000970446 -0.002964689 0.002029746 0.006418168 -0.001883750 -0.005340753 -0.002330757 -0.003298789 0.003532822 0.007502002 0.009577467 -0.000176740 0.003589711 0.002436347 -0.005553864 -0.002615715 -0.001630635 0.002241121 0.007759387 0.003390008 0.008380219 0.001180782 0.068055524 0.011289490 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1115.44305217444 -1115.44312957728 -0.000077402839 -1115.44312905393 0.000000523356 -1115.44306600743 0.000063046502 -1115.44306564424 0.000000363189 -1115.44306641516 -0.000000770919 -1115.44306649883 -0.000000083674 -1115.44306651304 -0.000000014210 -1115.44306651380 -0.000000000757 -1115.44306651386 -0.000000000063 -1115.44306651391 -0.000000000053 -1115.44306651 11 1.109980771259e+03 -6.885222898390e+03 2.518854561270e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=979471480. IVT= 285646 IEndB= 285646 NGot= 2818572288 MDV= 1852199697 LenX= 1852199697 LenY= 1852111640 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.821690 -18.821084 -18.808526 -18.775359 -18.743398 -10.027998 -9.985945 -9.983101 -9.981292 -9.977497 -9.962092 -9.955706 -9.935110 -9.925294 -9.923803 -9.891253 -9.880079 -9.879478 -9.879286 -9.875846 -9.875513 -9.875220 -9.871901 -9.868432 -1.039752 -0.985978 -0.953382 -0.947214 -0.939329 -0.794994 -0.722300 -0.719806 -0.708748 -0.689887 -0.681101 -0.657795 -0.641655 -0.635530 -0.622027 -0.593548 -0.584389 -0.563347 -0.549958 -0.520913 -0.510823 -0.502704 -0.498715 -0.479680 -0.477611 -0.469953 -0.461096 -0.438072 -0.430284 -0.420260 -0.416335 -0.401214 -0.397848 -0.397260 -0.393216 -0.384055 -0.377548 -0.373560 -0.371574 -0.365333 -0.360194 -0.357041 -0.344732 -0.343732 -0.339344 -0.332896 -0.325537 -0.319509 -0.316175 -0.309851 -0.307649 -0.303615 -0.301648 -0.289975 -0.285306 -0.284813 -0.275968 -0.275027 -0.271269 -0.267888 -0.262846 -0.257255 -0.248564 -0.224301 -0.198741 -0.191484 -0.187290 -0.082821 -0.033139 -0.007736 0.003560 0.025347 0.049609 0.055511 0.065395 0.082068 0.088141 0.093287 0.098612 0.102266 0.104469 0.112554 0.116932 0.120993 0.130841 0.140513 0.143904 0.149386 0.152677 0.153473 0.157172 0.163243 0.165168 0.166767 0.169298 0.171861 0.174811 0.176038 0.178183 0.183561 0.184962 0.187704 0.191159 0.192980 0.196725 0.200034 0.204688 0.207802 0.210172 0.215874 0.217902 0.222609 0.227261 0.231438 0.234812 0.241007 0.244868 0.245498 0.253774 0.254935 0.257940 0.262759 0.268989 0.270067 0.275688 0.278863 0.283348 0.284844 0.285963 0.295360 0.296689 0.302471 0.309807 0.318943 0.319375 0.323949 0.328304 0.331321 0.338348 0.343698 0.352073 0.353044 0.356206 0.366852 0.376281 0.378579 0.392229 0.396234 0.398536 0.413968 0.416357 0.427157 0.436211 0.437932 0.449326 0.451075 0.453824 0.460021 0.467096 0.481921 0.486612 0.496545 0.503085 0.503830 0.512420 0.531170 0.534109 0.547457 0.557900 0.569301 0.575181 0.586900 0.606594 0.608910 0.618383 0.641382 0.643341 0.660518 0.685927 0.716030 0.731956 0.765134 0.770529 0.786295 0.798131 0.801528 0.808465 0.823600 0.830884 0.846619 0.863717 0.873112 0.889824 0.902103 0.905650 0.919010 0.929972 0.932239 0.934274 0.961432 0.964731 0.976469 0.998562 0.999527 1.014820 1.020739 1.038434 1.044364 1.050730 1.054350 1.066177 1.073041 1.083364 1.091028 1.091525 1.092230 1.101515 1.106242 1.110073 1.115893 1.129051 1.140705 1.154470 1.160915 1.165796 1.177043 1.183335 1.185959 1.193037 1.199444 1.205138 1.228820 1.238978 1.248731 1.252820 1.275003 1.286949 1.309867 1.323617 1.349674 1.411726 1.464186 1.529876 1.712166 1.739819 1.762550 1.794061 1.800447 22.297187 22.451873 22.505098 22.516999 22.531730 22.549704 22.572294 22.585877 22.592725 22.624119 22.638812 22.667036 22.669506 22.691713 22.694178 22.702929 22.715830 22.718033 22.819271 41.513076 41.537837 41.557634 41.572629 41.581367 29.116373 29.116027 29.116407 29.117360 29.116554 15.959363 15.954878 15.955545 15.952601 15.952207 15.955143 15.958215 15.958460 15.952940 15.954744 15.955346 15.957829 15.958681 15.958911 15.958476 15.957811 15.955945 15.957759 15.957670 2.296022 2.511671 2.789120 2.583475 2.620090 1.651251 1.619250 1.414197 1.670113 1.463874 1.475436 1.598968 1.581679 1.601719 1.582586 1.758339 1.640165 1.618113 1.685808 1.526536 1.409292 1.263248 1.479930 1.386522 1.610474 1.738002 1.592678 1.385819 1.596691 1.305380 1.167753 1.128245 1.178150 1.215975 1.163296 1.111729 1.259732 1.548633 1.477928 1.191328 1.204390 1.400827 1.618484 1.443782 1.428685 1.897253 1.609990 1.428770 1.334599 1.460740 1.553681 1.720943 1.843075 1.588838 1.303725 1.230541 1.911921 1.274653 1.159851 1.162117 1.053633 1.465939 1.776461 2.229170 1.968957 2.310473 1.954422 1.928654 1.812036 1.994098 2.126503 2.211311 2.258509 2.049378 2.300719 1.238085 1.199250 0.995175 1.671552 1.403250 1.033371 1.063215 1.040465 1.396169 1.145347 1.895451 1.306223 1.283405 1.160767 1.029628 1.157456 1.504865 1.219745 1.268101 1.571620 1.345526 1.173746 1.185045 1.326062 1.577258 1.161960 0.900197 2.096239 1.126464 1.748645 1.260339 1.319405 1.309080 1.492228 1.670256 1.356041 1.658650 1.439698 1.487836 1.643861 1.370191 1.438196 1.464776 1.300427 1.594006 1.596196 1.602699 1.535983 1.666828 1.568029 1.510772 1.491484 1.605896 1.442017 1.693956 1.430442 1.464976 1.871567 1.304499 1.469531 1.420260 2.014878 1.562506 1.592340 1.646467 1.813163 2.103174 1.559375 1.790717 1.667895 1.621868 1.759672 2.283834 2.031237 2.203717 2.411361 2.093274 2.321683 2.092707 2.246371 1.822522 2.284012 2.143819 2.248553 2.193242 2.102804 2.044016 2.032028 2.296435 1.963522 2.037934 2.232416 2.039344 1.978186 1.900472 2.788521 2.908410 2.005346 2.827687 1.863422 1.842838 2.082766 2.235046 2.158794 2.273663 2.520271 2.496323 2.418216 2.480055 2.579434 2.480432 2.465888 2.666339 2.722094 2.847866 2.786336 3.023919 2.858150 2.833988 2.961725 2.872523 2.834759 2.594729 2.859059 2.751323 2.785267 2.780786 2.787136 3.026090 2.975885 2.680570 2.920828 2.688874 2.722234 2.714335 2.586387 2.718660 2.639066 2.590340 2.639753 2.712807 2.858508 2.753415 2.719891 2.680369 2.785942 2.848077 2.842562 2.713009 2.755238 2.763466 2.904341 2.768660 2.678217 2.738646 2.808532 2.908634 2.913385 2.931819 2.840809 3.012798 2.745492 3.034176 2.811386 2.902874 2.837133 2.910391 2.916036 5.276684 5.169626 5.449704 5.573439 5.455173 57.408396 57.392374 57.393027 57.415973 57.391730 57.414318 57.412801 57.411629 57.413722 57.405569 57.395534 57.387401 57.388123 57.388671 57.388343 57.377779 57.387831 57.397594 57.389767 105.845738 105.840795 105.838540 105.841827 105.841147 1.109980771259D+03 PT16232.800S Sat Sep 2 04:36:25 2017 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13232 0.85927 0.95104 0.89937 1.07269 1.05626 1.32092 0.24146 0.24264 0.43776 1.13232 0.85927 0.95152 0.89824 1.14974 0.97053 1.32876 0.34223 0.13532 0.44832 1.13215 0.85958 0.93027 0.89271 1.35088 1.01513 1.12269 0.43491 0.19045 0.31878 1.13216 0.85956 0.93257 0.89068 0.97309 1.31656 1.19578 0.11574 0.43625 0.39370 1.13248 0.85916 0.97365 0.86621 1.22943 1.09156 1.07040 0.36915 0.36845 0.22463 1.17417 0.81371 0.74393 0.43384 0.90201 0.92613 0.84972 -0.04803 -0.20273 0.20953 1.17430 0.81369 0.75042 0.41821 0.90766 0.91288 0.79808 -0.09342 -0.28651 0.17178 1.17425 0.81418 0.72289 0.62608 0.85040 0.88995 0.93606 0.07084 0.13538 0.18415 1.17422 0.81407 0.72637 0.64995 0.88625 0.91267 0.90343 0.08008 0.17656 0.19514 1.17424 0.81417 0.72490 0.60751 0.87951 0.88464 0.91826 0.06020 0.09627 0.18707 1.17416 0.81407 0.71675 0.72341 0.89320 0.92053 0.90254 0.13842 0.16449 0.15514 1.17419 0.81368 0.76641 0.31228 0.97864 0.77394 0.88569 0.16362 -0.01989 0.20770 1.17457 0.81360 0.78948 0.39333 0.86395 0.77155 0.84326 0.10736 0.14563 0.03853 1.17427 0.81419 0.72470 0.60959 0.87338 0.88115 0.91985 0.08379 0.10212 0.19607 1.17426 0.81379 0.75956 0.30952 0.94767 0.77903 0.86974 0.09926 0.01821 0.22256 1.17416 0.81373 0.76489 0.28480 0.84681 0.90777 0.89734 0.12589 0.02091 0.20916 1.17423 0.81384 0.76124 0.28957 0.83236 0.92278 0.85920 -0.01516 0.10512 0.19196 1.17425 0.81418 0.72527 0.61203 0.88600 0.90953 0.88169 0.09690 0.15155 0.14935 1.17425 0.81423 0.72595 0.59304 0.87314 0.88259 0.92073 0.04164 0.12667 0.19663 1.17445 0.81397 0.77276 0.59794 0.71829 0.82791 1.01167 0.07197 0.06154 0.20422 1.17421 0.81432 0.72670 0.67553 0.89934 0.90459 0.92119 0.16763 0.19197 0.22341 1.17422 0.81432 0.72595 0.67446 0.87848 0.92253 0.92220 0.13700 0.22722 0.23186 1.17430 0.81429 0.74804 0.67004 0.95196 0.91914 0.79038 0.19457 0.17372 0.10821 1.17430 0.81433 0.74921 0.67225 0.80555 0.97777 0.87947 0.10405 0.21028 0.14974 0.51874 0.27467 0.51504 0.26111 0.50972 0.23521 0.51511 0.25178 0.52199 0.25272 0.51995 0.30110 0.51615 0.22135 0.51955 0.25535 0.51832 0.28201 0.51908 0.29611 0.51752 0.24354 0.52363 0.25245 0.52010 0.28051 0.51941 0.28500 0.51992 0.24273 0.51982 0.24093 0.51666 0.27146 0.51580 0.26472 0.51540 0.26967 0.51581 0.27390 0.51624 0.26664 0.51569 0.27167 0.51774 0.24395 0.51808 0.26470 0.51993 0.25209 0.51751 0.24237 0.51751 0.27444 0.51720 0.23580 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 O O O O O 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 -0.213717 -0.216257 -0.247561 -0.246077 -0.185123 0.197712 0.432911 -0.404188 -0.518748 -0.346765 -0.602715 -0.056267 0.058735 -0.379104 0.006406 -0.045453 0.064871 -0.400769 -0.348872 -0.254719 -0.698900 -0.708227 -0.544649 -0.536953 0.206587 0.223857 0.255071 0.233112 0.225284 0.178953 0.262500 0.225094 0.199668 0.184814 0.238946 0.223919 0.199395 0.195595 0.237353 0.239248 0.211877 0.219489 0.214927 0.210286 0.217125 0.212639 0.238318 0.217226 0.227985 0.240124 0.208042 0.246995 0.00000 -10.02800 -9.98594 -9.98310 -9.98129 -9.97750 -9.96209 -9.95571 -9.93511 -9.92529 -9.92380 -9.89125 -9.88008 -9.87948 -9.87929 -9.87585 -9.87551 -9.87522 -9.87190 -9.86843 -1.03975 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0.24550 0.25377 0.25493 0.25794 0.26276 0.26899 0.27007 0.27569 0.27886 0.28335 0.28484 0.28596 0.29536 0.29669 0.30247 0.30981 0.31894 0.31937 0.32395 0.32830 0.33132 0.33835 0.34370 0.35207 0.35304 0.35621 0.36685 0.37628 0.37858 0.39223 0.39623 0.39854 0.41397 0.41636 0.42716 0.43621 0.43793 0.44933 0.45107 0.45382 0.46002 0.46710 0.48192 0.48661 0.49655 0.50309 0.50383 0.51242 0.53117 0.53411 0.54746 0.55790 0.56930 0.57518 0.58690 0.60659 0.60891 0.61838 0.64138 0.64334 0.66052 0.68593 0.71603 0.73196 0.76513 0.77053 0.78629 0.79813 0.80153 0.80847 0.82360 0.83088 0.84662 0.86372 0.87311 0.88982 0.90210 0.90565 0.91901 0.92997 0.93224 0.93427 0.96143 0.96473 0.97647 0.99856 0.99953 1.01482 1.02074 1.03843 1.04436 1.05073 1.05435 1.06618 1.07304 1.08336 1.09103 1.09152 1.09223 1.10152 1.10624 1.11007 1.11589 1.12905 1.14070 1.15447 1.16092 1.16580 1.17704 1.18334 1.18596 1.19304 1.19944 1.20514 1.22882 1.23898 1.24873 1.25282 1.27500 1.28695 1.30987 1.32362 1.34967 1.41173 1.46419 1.52988 1.71217 1.73982 1.76255 1.79406 1.80045 22.29719 22.45187 22.50510 22.51700 22.53173 22.54970 22.57229 22.58588 22.59272 22.62412 22.63881 22.66704 22.66951 22.69171 22.69418 22.70293 22.71583 22.71803 22.81927 41.51308 41.53784 41.55763 41.57263 41.58137 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82169 -18.82108 -18.80853 -18.77536 -18.74340 -10.02800 -9.98594 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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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13242 0.85923 0.95249 0.92099 1.12827 1.00637 1.26989 0.32226 0.25339 0.42274 1.13242 0.85924 0.95141 0.92072 1.12276 0.94874 1.33289 0.34962 0.18700 0.47231 1.13233 0.85942 0.94109 0.91402 1.21216 1.03059 1.18492 0.34630 0.26234 0.39291 1.13231 0.85938 0.94323 0.90364 1.01014 1.19956 1.22220 0.21085 0.36789 0.40455 1.13252 0.85915 0.97291 0.87680 1.20069 1.16786 1.00127 0.35577 0.35891 0.29869 1.17426 0.81380 0.73858 0.50748 0.89037 0.89779 0.84174 -0.05170 -0.23249 0.20716 1.17442 0.81375 0.75114 0.46962 0.89708 0.90268 0.76527 -0.05902 -0.25186 0.17788 1.17429 0.81420 0.72098 0.64550 0.84525 0.89668 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1.17426 0.81437 0.72553 0.68599 0.89632 0.88945 0.91461 0.19572 0.18459 0.22323 1.17427 0.81436 0.72512 0.68367 0.86835 0.91431 0.91537 0.14081 0.22874 0.23176 1.17438 0.81429 0.74781 0.69044 0.84879 0.94100 0.83529 0.14014 0.19534 0.13578 1.17437 0.81429 0.75158 0.68743 0.84836 0.89834 0.88215 0.14517 0.15218 0.15408 0.51391 0.29424 0.50998 0.26693 0.50486 0.24280 0.50965 0.26605 0.51388 0.26658 0.51387 0.30890 0.50684 0.23510 0.51242 0.25594 0.51306 0.29439 0.51357 0.30807 0.51404 0.26817 0.51588 0.27465 0.51385 0.28861 0.51430 0.29434 0.51446 0.24191 0.51402 0.25853 0.51045 0.26774 0.51142 0.27272 0.51110 0.27674 0.51105 0.28113 0.51149 0.27479 0.51089 0.27785 0.51420 0.25491 0.51268 0.27190 0.50995 0.23601 0.51335 0.25022 0.51095 0.23957 0.51199 0.26118 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 O O O O O 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 -0.268034 -0.277120 -0.276063 -0.253761 -0.224562 0.213000 0.359041 -0.395285 -0.495273 -0.370772 -0.555560 -0.005468 0.072898 -0.344193 -0.030518 0.029324 0.045993 -0.366906 -0.358863 -0.197732 -0.704075 -0.696762 -0.523265 -0.507944 0.191849 0.223092 0.252337 0.224295 0.219531 0.177225 0.258057 0.231641 0.192549 0.178361 0.217797 0.209466 0.197546 0.191369 0.243632 0.227452 0.221803 0.215852 0.212160 0.207827 0.213716 0.211258 0.230885 0.215419 0.254039 0.236433 0.249479 0.226828 0.00000 1.65054565e+00 9.76190766e-01 -8.81451013e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1953 2.4812 -2.2404 5.3644 -132.6922 -135.6710 -146.4784 2.4806 1.0482 -7.0322 5.5884 2.6095 -8.1979 2.4806 1.0482 -7.0322 219.9948 93.7902 -59.0801 61.7280 20.4598 -38.0397 54.0563 20.2441 -3.9348 -20.5365 -10535.3028 -3311.7434 -784.4163 398.3777 -407.7439 468.8097 112.6522 -254.3895 184.9325 -2289.1500 -1896.4960 -686.4050 15.8241 -34.0593 134.1170 0 -1115.4430665 7.885E-9 2.19E-5 4.1548102,1.9401227,-6.0949328,1.8443022,0.7793451,-5.2283016 C01 [X(C19H28O5)] 1.6505457 0.9761908 -0.881451 @ 0.000020274 0.000023703 -0.000036624 -0.000041296 0.000073896 0.000003324 -0.000025157 -0.000009134 -0.000060994 -0.000103526 -0.000037741 -0.000030403 -0.000020266 -0.000003987 0.000005109 -0.000031030 -0.000009709 -0.000021971 0.000049153 -0.000002519 0.000008216 -0.000002928 -0.000014883 0.000002291 0.000000689 0.000024527 0.000001430 -0.000004367 0.000000316 0.000005069 0.000001546 0.000001835 -0.000016382 -0.000037109 -0.000028598 0.000033936 0.000031902 -0.000010187 -0.000012141 0.000004583 -0.000001849 -0.000006145 -0.000042434 0.000020379 0.000032194 0.000008411 -0.000009677 -0.000009184 0.000105722 0.000033278 -0.000006498 -0.000013805 0.000010406 -0.000005294 -0.000000798 0.000002587 0.000003420 0.000006239 0.000020861 0.000082579 0.000004456 -0.000004417 -0.000000929 -0.000002003 0.000000502 -0.000002516 0.000045935 -0.000024017 0.000051654 0.000068854 0.000002931 0.000014699 0.000002815 0.000001999 0.000004566 0.000002530 -0.000000614 0.000004849 -0.000009474 -0.000003985 0.000006125 -0.000006352 -0.000000444 0.000005712 0.000003127 0.000002402 0.000000827 0.000001452 0.000002073 0.000000985 -0.000004631 -0.000000276 0.000002188 0.000003296 -0.000003094 -0.000007986 -0.000001535 -0.000001546 0.000001027 -0.000002164 0.000002121 0.000001618 0.000004439 -0.000000365 0.000000813 0.000006376 -0.000007380 0.000001796 0.000001025 0.000001509 -0.000002566 0.000000610 0.000002869 -0.000000507 0.000006774 -0.000001417 -0.000011632 -0.000014676 -0.000021724 -0.000009469 -0.000000411 -0.000000145 -0.000004147 -0.000000539 0.000002081 -0.000004413 -0.000002623 -0.000001758 -0.000005336 -0.000000205 0.000001557 0.000000451 0.000000946 0.000002218 -0.000001005 0.000000866 0.000000106 -0.000001684 -0.000000787 0.000004586 -0.000007026 -0.000002958 0.000001576 -0.000006636 -0.000004434 0.000001318 -0.000003253 -0.000009489 -0.000012108 0.000014655 -0.000002432 -0.000024070 -0.000025582 0.000005412 -0.000005991 0.000010791 308.2002999999998 AuxInfo=1/0/N:22,21,23,24,19,18,14,10,8,11,9,20,7,13,6,15,12,17,16,5,3,4,1,2/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:52OOOOO1C3C3CCCCC3C3CC3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s8;s7;s1s6;s5s6s9;s10;s3s7;s2s12;s4s15s16;s11;s14;s1s2;s18;s19;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000158224 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C19H28O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 308.2002999999998 0 1 AuxInfo=1/0/N:22,21,23,24,19,18,14,10,8,11,9,20,7,13,6,15,12,17,16,5,3,4,1,2/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:52OOOOO1C3C3CCCCC3C3CC3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s8;s7;s1s6;s5s6s9;s10;s3s7;s2s12;s4s15s16;s11;s14;s1s2;s18;s19;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9672.inp" -scrdir="/scratch/" chk=000158224-Freq.chk nprocshared=8 mem=21GB #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 000158224 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 (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| 0.000242 0.000045 0.112388 0.023969 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.527597e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2140.9445056347 296 688 296 91 91 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 52 52 52 1.00e+00 60 F C19H28O5 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 0 308.2002999999998 AuxInfo=1/0/N:22,21,23,24,19,18,14,10,8,11,9,20,7,13,6,15,12,17,16,5,3,4,1,2/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:52OOOOO1C3C3CCCCC3C3CC3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s8;s7;s1s6;s5s6s9;s10;s3s7;s2s12;s4s15s16;s11;s14;s1s2;s18;s19;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3497434 0.1199375 0.0962086 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= 20100 NPrTT= 101164 LenC2= 16640 LenP2D= 50326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.11D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 282 282 282 282 282 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1114.96872297063 -1114.66235789894 0.306365071692 -1115.03702032540 -0.374662426460 -1113.91406842231 1.122951903084 -1115.41046264760 -1.496394225284 -1115.43385470469 -0.023392057094 -1115.44132621887 -0.007471514177 -1115.44260407401 -0.001277855142 -1115.44280938802 -0.000205314012 -1115.44282234320 -0.000012955180 -1115.44298189302 -0.000159549812 -1115.44298147271 0.000000420309 -1115.44298234107 -0.000000868366 -1115.44298243745 -0.000000096373 -1115.44298248572 -0.000000048278 -1115.44298248973 -0.000000004003 -1115.44298249010 -0.000000000369 -1115.44298249010 -0.000000000003 -1115.44298249007 0.000000000029 -1115.44298249 19 1.109980958816e+03 -6.885222937675e+03 2.518854490734e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=979471976. IVT= 286142 IEndB= 286142 NGot= 2818572288 MDV= 1852199201 LenX= 1852199201 LenY= 1852111144 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 2818571468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=979201098. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 5.23D+02 1.52D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 2.50D+02 2.81D+00. 156 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 7.61D-01 5.80D-02. 156 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 2.56D-04 1.07D-03. 83 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 3.03D-08 1.53D-05. 5 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 2.99D-12 1.46D-07. 2 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 2.42D-15 3.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 714 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.666 4.245 250.685 22.373 5.965 156.477 481.447 4.080 454.603 77.911 24.416 282.407 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4828S Sat Sep 2 04:46:43 2017 -18.82170 -18.82107 -18.80853 -18.77535 -18.74340 -10.02800 -9.98595 -9.98310 -9.98129 -9.97751 -9.96210 -9.95571 -9.93511 -9.92530 -9.92380 -9.89125 -9.88007 -9.87948 -9.87929 -9.87584 -9.87551 -9.87522 -9.87190 -9.86843 -1.03975 -0.98598 -0.95338 -0.94721 -0.93933 -0.79499 -0.72230 -0.71980 -0.70875 -0.68989 -0.68110 -0.65780 -0.64165 -0.63553 -0.62203 -0.59355 -0.58439 -0.56335 -0.54996 -0.52091 -0.51083 -0.50270 -0.49871 -0.47968 -0.47761 -0.46995 -0.46110 -0.43807 -0.43029 -0.42026 -0.41633 -0.40121 -0.39785 -0.39726 -0.39322 -0.38406 -0.37755 -0.37356 -0.37157 -0.36533 -0.36020 -0.35704 -0.34473 -0.34373 -0.33934 -0.33289 -0.32554 -0.31951 -0.31618 -0.30985 -0.30765 -0.30362 -0.30165 -0.28998 -0.28531 -0.28482 -0.27597 -0.27503 -0.27127 -0.26789 -0.26285 -0.25725 -0.24857 -0.22430 -0.19874 -0.19149 -0.18729 -0.08282 -0.03314 -0.00774 0.00356 0.02535 0.04963 0.05551 0.06539 0.08207 0.08815 0.09329 0.09861 0.10227 0.10447 0.11256 0.11693 0.12100 0.13084 0.14052 0.14391 0.14939 0.15267 0.15347 0.15718 0.16325 0.16517 0.16678 0.16930 0.17187 0.17481 0.17604 0.17819 0.18356 0.18496 0.18771 0.19116 0.19298 0.19672 0.20004 0.20469 0.20778 0.21016 0.21588 0.21790 0.22260 0.22727 0.23144 0.23481 0.24102 0.24488 0.24548 0.25380 0.25494 0.25794 0.26277 0.26898 0.27007 0.27568 0.27886 0.28333 0.28484 0.28597 0.29536 0.29668 0.30243 0.30981 0.31893 0.31935 0.32395 0.32829 0.33129 0.33833 0.34369 0.35207 0.35304 0.35620 0.36681 0.37627 0.37857 0.39223 0.39622 0.39849 0.41397 0.41636 0.42717 0.43621 0.43791 0.44933 0.45110 0.45382 0.46002 0.46709 0.48195 0.48660 0.49654 0.50305 0.50383 0.51242 0.53117 0.53412 0.54748 0.55791 0.56933 0.57519 0.58692 0.60664 0.60891 0.61840 0.64140 0.64335 0.66052 0.68597 0.71603 0.73195 0.76515 0.77057 0.78631 0.79814 0.80152 0.80848 0.82361 0.83088 0.84662 0.86373 0.87311 0.88983 0.90211 0.90566 0.91900 0.92997 0.93224 0.93427 0.96145 0.96473 0.97646 0.99856 0.99953 1.01482 1.02073 1.03843 1.04435 1.05071 1.05433 1.06616 1.07303 1.08337 1.09103 1.09152 1.09221 1.10142 1.10623 1.11006 1.11589 1.12904 1.14069 1.15444 1.16091 1.16577 1.17704 1.18329 1.18593 1.19303 1.19943 1.20514 1.22880 1.23896 1.24869 1.25281 1.27500 1.28694 1.30986 1.32362 1.34968 1.41173 1.46418 1.52987 1.71219 1.73982 1.76256 1.79408 1.80049 22.29719 22.45187 22.50510 22.51700 22.53173 22.54970 22.57230 22.58587 22.59273 22.62412 22.63881 22.66704 22.66951 22.69172 22.69418 22.70293 22.71583 22.71803 22.81927 41.51307 41.53783 41.55763 41.57263 41.58137 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 O O O O O 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 -0.268129 -0.277130 -0.276108 -0.253684 -0.224583 0.213221 0.358784 -0.395199 -0.495289 -0.370735 -0.555464 -0.005233 0.072879 -0.344137 -0.030097 0.028985 0.045738 -0.366892 -0.358811 -0.197563 -0.704009 -0.696736 -0.523098 -0.507916 0.191815 0.223072 0.252338 0.224285 0.219510 0.177199 0.258015 0.231567 0.192518 0.178333 0.217786 0.209410 0.197523 0.191343 0.243597 0.227403 0.221781 0.215837 0.212138 0.207815 0.213708 0.211245 0.230832 0.215376 0.254013 0.236429 0.249481 0.226834 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 O O O O O C C C C C C C C C C C C C C C C C C C -0.268129 -0.277130 -0.276108 -0.253684 -0.224583 0.213221 0.358784 0.019688 -0.018666 0.025974 -0.065881 -0.005233 0.072879 0.026714 -0.030097 0.028985 0.045738 0.060303 0.030055 0.273437 -0.054253 -0.063967 0.177124 0.204828 0.00000 -1.46848381e+00 -1.27793713e+00 -8.15050668e-01 2.98665689e+02 4.24478261e+00 2.50685447e+02 2.23732534e+01 5.96504553e+00 1.56476777e+02 -5.7810 -3.2297 -0.0007 -0.0006 0.0000 3.3246 13.1827 15.4919 33.5742 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.1729 15.3216 33.5147 35.9247 43.6299 44.3633 58.1491 77.0203 83.8127 91.5859 96.5949 110.3664 119.3629 128.2344 138.1202 145.9328 148.5723 158.2184 183.9825 209.5997 224.5383 229.6129 231.9371 234.5756 239.4479 269.7683 283.3537 299.8742 313.9054 327.0469 358.8739 370.6926 389.3264 402.3326 419.1493 464.5491 487.4349 509.4967 543.3865 578.3853 646.9316 657.9803 672.5956 683.4563 700.4404 725.7611 750.6346 757.2812 789.9413 824.1721 839.4404 853.2469 867.6588 869.6362 885.2541 888.6677 891.9704 916.1282 939.6834 959.9614 987.8913 997.9605 1010.9326 1022.9662 1038.6877 1050.9550 1074.5715 1079.0170 1082.1491 1089.2842 1102.1753 1106.9562 1109.8680 1110.7812 1112.4896 1141.7031 1144.3325 1155.4551 1165.1460 1188.4274 1204.0640 1221.6621 1235.6012 1252.3129 1262.8196 1280.0069 1285.7773 1287.0506 1291.4372 1300.7633 1311.5775 1336.5374 1342.9136 1350.2795 1357.9462 1362.2756 1375.5368 1384.5959 1387.7501 1388.0636 1416.7148 1421.1052 1433.5895 1449.0470 1451.7781 1455.4633 1459.4126 1461.2179 1462.5144 1466.2650 1467.7869 1471.2010 1474.4030 1476.7939 1477.9325 1479.4655 1480.2402 1485.3075 1487.0536 1572.1590 1584.9748 1615.1834 2950.8094 2955.3002 2966.1586 2970.5773 2971.0057 2971.8498 2975.5970 2977.8372 2979.9359 2986.9498 2992.1017 2993.9571 3010.7084 3025.2318 3027.6227 3032.3829 3033.5276 3053.4854 3067.0997 3069.0105 3069.2230 3071.9863 3075.5016 3100.1562 3101.4175 3121.9904 3123.7249 3135.5482 4.1959 4.1978 1.7789 3.2818 3.9508 3.0356 3.2444 2.6022 3.6830 1.7495 2.6946 3.2356 2.0068 3.0210 2.0744 2.3408 2.3570 1.9162 2.0378 2.5126 1.4017 1.1782 2.1309 4.3690 2.8575 3.8616 4.1181 3.2873 4.3249 4.6649 3.8922 3.1528 5.6174 6.2161 5.4882 2.9933 5.3679 7.3405 4.1715 5.1718 3.6473 6.6595 6.0135 2.5914 8.0338 1.0999 1.1557 1.3949 5.5555 2.9552 2.6843 3.5626 2.4716 1.9504 2.0135 1.9152 2.5909 4.8331 6.7504 1.4050 3.9984 7.5064 2.9099 3.7905 2.8870 2.9567 2.0703 1.9691 1.5433 2.1014 2.4622 1.9168 1.3180 1.5863 1.4439 2.1984 1.1163 1.4365 1.7065 1.4211 1.5681 3.7981 1.4362 1.2857 1.3216 2.0697 1.0802 1.3181 1.1590 1.5617 1.3373 1.4167 1.6494 1.5592 1.5959 1.3307 4.6347 1.2143 3.8028 1.3365 2.3403 1.1402 1.2641 1.3051 1.0873 1.1005 1.2377 1.1283 1.0707 1.0495 1.0765 1.0678 1.0464 1.0425 1.0756 1.1061 1.0578 1.0677 1.0820 8.2574 9.3997 9.9391 1.0592 1.0613 1.0594 1.0368 1.0333 1.0352 1.0624 1.0592 1.0648 1.0655 1.0920 1.0306 1.0978 1.0936 1.1008 1.0681 1.0984 1.1016 1.1006 1.0996 1.0993 1.1003 1.1002 1.1034 1.1018 1.1035 1.1052 1.1046 0.0004 0.0006 0.0012 0.0025 0.0044 0.0035 0.0065 0.0091 0.0152 0.0086 0.0148 0.0232 0.0168 0.0293 0.0233 0.0294 0.0307 0.0283 0.0406 0.0650 0.0416 0.0366 0.0675 0.1416 0.0965 0.1656 0.1948 0.1742 0.2511 0.2940 0.2953 0.2553 0.5017 0.5928 0.5681 0.3806 0.7514 1.1227 0.7257 1.0194 0.8994 1.6987 1.6028 0.7132 2.3223 0.3413 0.3837 0.4713 2.0425 1.1827 1.1144 1.5281 1.0963 0.8691 0.9297 0.8911 1.2145 2.3900 3.5119 0.7629 2.2991 4.4046 1.7522 2.3371 1.8351 1.9241 1.4085 1.3507 1.0648 1.4691 1.7623 1.3839 0.9566 1.1531 1.0529 1.6884 0.8612 1.1300 1.3650 1.1825 1.3394 3.3398 1.2918 1.1880 1.2417 1.9980 1.0522 1.2864 1.1389 1.5568 1.3554 1.4910 1.7526 1.6750 1.7339 1.4549 5.1667 1.3716 4.3150 1.5171 2.7675 1.3567 1.5307 1.6146 1.3502 1.3735 1.5532 1.4194 1.3494 1.3294 1.3664 1.3617 1.3403 1.3396 1.3843 1.4265 1.3656 1.3878 1.4097 12.0250 13.9126 15.2771 5.4340 5.4615 5.4919 5.3903 5.3737 5.3868 5.5424 5.5340 5.5711 5.6011 5.7602 5.4432 5.8627 5.8970 5.9452 5.7865 5.9554 6.0516 6.1003 6.1022 6.1014 6.1177 6.1312 6.2483 6.2441 6.3370 6.3536 6.3985 0.4499 0.2400 0.5334 0.6917 0.0691 3.2149 2.7867 3.8821 5.8341 0.5918 3.0636 0.4311 0.2656 0.0665 3.5460 2.3145 9.8156 1.5484 1.4067 0.9362 0.1846 0.3396 2.3380 4.8040 0.7847 1.6288 1.1577 3.6898 5.3004 9.9746 0.3078 11.0486 8.2744 0.4496 0.8050 9.6402 0.6951 2.1961 2.1980 5.5404 4.3503 1.3248 3.2554 0.7667 3.1269 11.2401 19.0760 1.0745 7.4114 7.5163 31.9318 26.5378 12.2153 3.5429 3.4960 1.8093 7.4162 59.9631 17.8593 1.7517 8.2076 254.8353 21.3934 20.1105 5.5531 3.5995 0.9611 0.3922 17.7285 17.9618 115.1108 5.8192 1.4079 30.6283 11.4181 25.4308 3.2222 5.9459 93.9451 3.9273 3.2062 90.3752 24.0914 2.1735 7.8871 171.1260 3.6390 4.4233 19.0912 79.5244 8.1526 4.3690 55.2868 2.1889 0.1781 6.7822 158.9209 9.6411 48.5578 4.6244 11.2773 64.8114 38.8667 2.9074 21.9439 24.4742 7.7624 12.9451 0.7824 34.1752 1.2279 0.6347 9.8300 11.9406 4.4086 1.9157 12.4255 15.1596 16.3493 145.1847 79.7520 125.2913 4.2831 15.9057 74.4915 44.9234 64.5738 63.8216 61.0256 12.0976 111.1468 15.8711 16.5103 62.8660 5.1077 8.1108 24.2336 38.0930 17.1130 49.5713 105.3741 43.4042 54.0574 47.9382 32.9768 29.7579 5.5387 20.2655 23.7461 19.4691 8 8 8 8 8 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 0.06 0.03 -0.05 0.05 -0.01 -0.03 -0.07 -0.01 0.04 -0.02 -0.04 0.01 0.03 0.11 -0.09 0.00 0.04 -0.02 -0.03 0.03 0.01 0.01 0.03 0.06 0.01 0.05 0.04 0.04 -0.04 0.01 -0.07 0.05 0.03 0.03 0.03 -0.02 0.01 0.07 -0.03 0.04 -0.08 0.02 -0.04 0.00 0.02 0.02 0.00 -0.02 -0.01 -0.01 0.00 -0.09 0.11 0.03 0.09 -0.18 -0.04 0.07 0.01 -0.05 -0.15 0.15 0.05 0.09 -0.23 -0.03 -0.08 -0.05 0.05 0.01 -0.05 0.00 -0.01 0.02 0.12 0.00 0.08 0.04 -0.01 0.08 0.06 0.02 0.01 0.04 0.07 -0.02 -0.04 0.04 -0.09 0.03 -0.06 0.06 0.02 -0.10 0.03 0.04 0.05 -0.02 0.00 0.01 -0.10 0.10 -0.09 0.09 0.03 -0.05 0.15 0.02 0.12 -0.16 -0.12 0.09 -0.25 -0.01 0.09 0.00 -0.06 0.07 0.04 -0.06 -0.14 0.16 0.05 -0.16 0.19 0.05 -0.19 0.11 0.06 0.05 -0.25 0.05 0.12 -0.30 -0.07 0.09 -0.16 -0.05 -0.11 -0.05 0.07 -0.07 -0.06 0.05 -0.06 -0.07 0.05 -0.01 -0.06 0.00 0.03 -0.06 -0.02 0.01 -0.02 -0.01 0.00 0.00 0.06 0.03 0.00 -0.03 0.03 0.00 -0.04 0.05 0.00 -0.11 -0.03 0.00 0.11 0.00 0.00 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