Gaussian 09 GINC-KIMIK2077 CBGUSER 000029429 EM64L-G09RevD.01 3-May-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 222.1805999999999 0 1 AuxInfo=1/0/N:17,15,13,11,9,7,5,4,6,8,10,12,14,16,18,2,3,1/E:(16,17)/CRV:15.3,18.2/rA:51N2NNCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s14;s15;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24908.inp" -scrdir="/scratch/" chk=000029429.chk nprocshared=4 mem=3GB #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 000029429 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 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 17 17 17 16 18 18 48 49 18 50 51 5 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 15 37 38 16 39 40 17 41 42 43 44 45 46 47 1.4649 1.2961 1.3772 1.0143 1.0138 1.375 1.0142 1.0142 1.5326 1.5308 1.097 1.097 1.5329 1.0975 1.0974 1.5305 1.0965 1.0965 1.5305 1.0967 1.097 1.5327 1.0971 1.097 1.5326 1.0969 1.0966 1.5317 1.097 1.0969 1.5326 1.0974 1.0976 1.5314 1.0966 1.0971 1.5294 1.0971 1.0971 1.5242 1.0974 1.0967 1.5209 1.0961 1.096 1.0963 1.0966 1.0946 1.0946 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 18 18 48 18 18 50 5 5 5 6 6 19 4 4 4 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 9 9 9 13 13 33 10 10 10 14 14 35 11 11 11 15 15 37 12 12 12 16 16 39 13 13 13 17 17 41 1 1 1 14 14 43 15 15 15 45 45 46 1 1 2 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 48 49 49 50 51 51 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 17 41 42 41 42 42 14 43 44 43 44 44 45 46 47 46 47 47 2 3 3 116.7069 121.0101 122.2425 116.7472 121.5358 121.0804 117.3838 113.4748 108.8017 108.9205 109.3983 109.2614 106.765 115.7517 108.4198 108.7391 108.5578 108.6384 106.3352 111.2847 109.5657 109.5755 109.6041 109.5363 107.1837 113.3877 109.1766 108.7595 109.374 109.1509 106.7786 113.3792 109.0962 109.3989 108.9969 108.9841 106.7734 113.2755 109.0896 109.4481 108.7899 109.2342 106.7969 113.3103 108.9503 109.2743 109.3265 108.9788 106.7947 115.6788 108.4963 108.7583 108.8107 108.3636 106.3405 113.3008 108.6854 108.9369 109.9309 108.9759 106.8021 113.5219 108.8372 108.8832 109.2164 109.429 106.7287 113.5609 108.8727 109.3315 109.3742 108.6312 106.855 111.4298 109.7508 109.7727 109.2591 109.2766 107.2557 108.7526 110.6205 110.5938 108.6801 109.3477 108.8128 111.0056 111.006 110.2454 108.3152 108.0853 108.0772 127.9091 120.2719 111.819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 16 16 48 48 49 49 50 50 51 51 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 12 12 12 39 39 39 40 40 40 13 13 13 41 41 41 42 42 42 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 18 18 18 18 18 18 18 18 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 43 44 2 3 1 3 1 3 1 2 1 2 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 1 43 44 1 43 44 1 43 44 45 46 47 45 46 47 45 46 47 -178.7059 -59.4216 61.2063 0.0139 179.9935 179.9946 0.0136 -0.1093 179.9097 -179.9207 0.0619 -0.0122 179.9705 178.8623 56.6481 -58.567 -59.1071 178.6787 63.4636 56.921 -65.2932 179.4917 178.9925 -59.6347 57.6982 57.2943 178.6671 -64.0 -59.2561 62.1167 179.4496 -177.5595 60.2273 -55.934 -55.4186 -177.6318 66.2068 59.8165 -62.3966 -178.558 179.4911 -58.844 57.6232 58.1406 179.8056 -63.7272 -59.1917 62.4732 178.9404 176.8086 55.4825 -61.0368 -61.088 177.5859 61.0665 55.4024 -65.9236 177.557 176.9581 -61.1065 55.2343 55.2376 177.173 -66.4862 -60.9428 60.9925 177.3334 -176.1543 61.2907 -53.9817 -54.6598 -177.2148 67.5128 61.572 -60.9831 -176.2554 177.0954 -60.3933 55.6242 55.3704 177.8817 -66.1008 -61.0156 61.4957 177.5132 -177.8147 -55.9598 60.0242 -55.4265 66.4284 -177.5876 59.8029 -178.3422 -62.3583 -176.6275 61.263 -55.1383 61.5552 -60.5543 -176.9557 -55.1781 -177.2877 66.311 -179.6903 -58.5315 59.114 58.6661 179.8249 -62.5296 -57.8325 63.3263 -179.0282 -59.676 179.8342 61.1815 62.1549 -58.3349 -176.9876 178.4446 57.9547 -60.6979 -60.2586 60.2733 -179.9975 178.2961 -61.172 58.5572 61.226 -178.2421 -58.5129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 284 306 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 51 51 51 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= 15225 NPrTT= 74397 LenC2= 10303 LenP2D= 31649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.07D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00331 0.00334 0.00335 0.00341 0.00345 0.00351 0.00351 0.00361 0.00375 0.00436 0.00489 0.00568 0.00729 0.01887 0.01997 0.02022 0.02026 0.02245 0.03048 0.03426 0.03430 0.03431 0.03436 0.03438 0.03443 0.03446 0.03450 0.03461 0.03537 0.03585 0.04159 0.04737 0.04763 0.04790 0.04796 0.04796 0.04799 0.04800 0.04803 0.04806 0.04823 0.04865 0.04876 0.05113 0.05533 0.05613 0.06096 0.08332 0.08428 0.08442 0.08452 0.08458 0.08459 0.08464 0.08468 0.08470 0.08476 0.08478 0.08489 0.10917 0.12153 0.12276 0.12287 0.12294 0.12295 0.12300 0.12303 0.12303 0.12308 0.12312 0.12334 0.12419 0.13576 0.14068 0.15975 0.16000 0.16006 0.16007 0.16053 0.16113 0.21394 0.21627 0.21906 0.21908 0.21911 0.21911 0.21912 0.21919 0.21926 0.21971 0.22018 0.22361 0.22911 0.25037 0.25678 0.26991 0.29131 0.29159 0.29183 0.29188 0.29207 0.29248 0.29355 0.29375 0.29441 0.29467 0.29675 0.29937 0.30733 0.33787 0.33882 0.33956 0.33968 0.33971 0.33991 0.34000 0.34008 0.34011 0.34012 0.34014 0.34015 0.34018 0.34020 0.34023 0.34029 0.34040 0.34053 0.34063 0.34068 0.34079 0.34090 0.34117 0.34125 0.34145 0.34256 0.34284 0.34296 0.35898 0.38198 0.45258 0.45275 0.45364 0.45602 0.49327 0.51632 0.69765 RFO step: Lambda=-1.62103154D-07. 1 2 3 0.00193701 0.00000234 0.00000000 0.00000127 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 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 2.78958 2.48113 2.65521 1.92024 1.91758 2.64245 1.91671 1.91901 2.92038 2.92023 2.09821 2.09832 2.92026 2.09825 2.09817 2.92021 2.09852 2.09827 2.92034 2.09823 2.09827 2.92048 2.09782 2.09848 2.92052 2.09821 2.09820 2.91830 2.09964 2.09836 2.92044 2.09825 2.09827 2.91550 2.09208 2.10043 2.92128 2.09823 2.09830 2.91694 2.09357 2.09808 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1.91255 1.90484 1.85355 1.97937 1.90643 1.90688 1.90689 1.90651 1.85354 1.97781 1.92323 1.90738 1.88412 1.90667 1.86088 1.97899 1.90780 1.90810 1.90587 1.90543 1.85346 1.96742 1.90963 1.91760 1.88651 1.90623 1.87391 1.97265 1.90462 1.90486 1.91171 1.91210 1.85411 1.91272 1.94784 1.95395 1.89465 1.88888 1.86365 1.93681 1.93648 1.94753 1.87743 1.88145 1.88134 2.20072 2.07887 2.00360 3.12010 -1.06380 1.02412 -0.00692 3.13303 -3.13351 0.00966 -0.01088 3.13228 -3.13713 0.00301 -0.00171 3.13843 -3.13830 1.01348 -1.00689 -1.00735 -3.13875 1.12406 1.01330 -1.11809 -3.13847 -3.13849 -1.00695 1.01369 1.01318 -3.13846 -1.11782 -1.00701 1.12453 -3.13801 -3.13957 1.01227 -1.00826 -1.00816 -3.13950 1.12315 1.01252 -1.11882 -3.13935 -3.13812 -1.00791 1.01316 1.01358 -3.13939 -1.11832 -1.00667 1.12355 -3.13857 -3.13867 1.01324 -1.00733 -1.00773 -3.13901 1.12361 1.01313 -1.11815 -3.13871 3.13956 -1.00728 1.01259 1.00724 -3.13961 -1.11973 -1.01166 1.12468 -3.13862 -3.14087 1.01098 -1.00969 -1.00946 -3.14079 1.12173 1.01117 -1.12016 -3.14083 3.13960 -1.03041 1.00892 1.00715 3.12032 -1.12353 -1.01580 1.09737 3.13670 -3.14041 -1.00965 1.01236 -1.00934 1.12142 -3.13975 1.01139 -3.14104 -1.11903 3.08384 0.98422 -1.06897 0.94877 -1.15085 3.07915 -1.06827 3.11530 1.06211 -3.13947 -1.00782 1.01140 1.01188 -3.13965 -1.12043 -1.00757 1.12408 -3.13988 -1.10816 3.04363 1.02710 1.00469 -1.12670 3.13995 3.03825 0.90685 -1.10968 -1.04227 1.04396 -3.14093 3.11325 -1.08371 1.01458 1.08598 -3.11097 -1.01268 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000015 0.009719 0.001938 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.718053e-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 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 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 17 17 17 16 18 18 48 49 18 50 51 5 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 15 37 38 16 39 40 17 41 42 43 44 45 46 47 1.4762 1.313 1.4051 1.0161 1.0147 1.3983 1.0143 1.0155 1.5454 1.5453 1.1103 1.1104 1.5453 1.1103 1.1103 1.5453 1.1105 1.1104 1.5454 1.1103 1.1104 1.5455 1.1101 1.1105 1.5455 1.1103 1.1103 1.5443 1.1111 1.1104 1.5454 1.1103 1.1104 1.5428 1.1071 1.1115 1.5459 1.1103 1.1104 1.5436 1.1079 1.1103 1.5442 1.1093 1.1093 1.1176 1.1194 1.1065 1.1066 1.1057 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 18 18 48 18 18 50 5 5 5 6 6 19 4 4 4 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 9 9 9 13 13 33 10 10 10 14 14 35 11 11 11 15 15 37 12 12 12 16 16 39 13 13 13 17 17 41 1 1 1 14 14 43 15 15 15 45 45 46 1 1 2 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 48 49 49 50 51 51 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 17 41 42 41 42 42 14 43 44 43 44 44 45 46 47 46 47 47 2 3 3 119.0504 122.8013 118.9715 118.2208 123.3934 116.3595 120.2465 113.4421 109.2652 109.2356 109.2072 109.2457 106.1895 113.4113 109.2404 109.2333 109.2475 109.2585 106.1969 113.4245 109.246 109.2603 109.2487 109.2225 106.1842 113.4123 109.2248 109.2486 109.2634 109.2403 106.1986 113.4854 109.3354 109.2383 109.1079 109.2397 106.1748 113.4121 109.2494 109.2373 109.2385 109.2552 106.1952 113.2752 109.179 109.2244 109.5788 109.1405 106.1981 113.4048 109.232 109.2549 109.2611 109.2331 106.2029 113.3285 110.2019 109.2768 107.9469 109.2452 106.6153 113.391 109.3078 109.3252 109.2003 109.1706 106.194 112.723 109.4162 109.8761 108.0957 109.2066 107.3662 113.0296 109.1228 109.1378 109.5367 109.5589 106.2264 109.5765 111.6191 111.9297 108.5633 108.2407 106.7785 110.9721 110.9514 111.5851 107.565 107.8005 107.7945 126.0828 119.1023 114.8148 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001 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 18 18 18 16 16 48 48 49 49 50 50 51 51 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 12 12 12 39 39 39 40 40 40 13 13 13 41 41 41 42 42 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 18 18 18 18 18 18 18 18 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 14 43 44 2 3 1 3 1 3 1 2 1 2 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 1 43 44 1 43 44 1 43 44 45 46 47 45 46 47 45 46 178.9251 -60.784 58.8391 -0.4287 179.4902 -179.654 0.4241 -0.5963 179.4818 -179.8086 0.1192 -0.1128 179.8149 -179.81 58.077 -57.6879 -57.7094 -179.8225 64.4127 58.0616 -64.0515 -179.8163 -179.7941 -57.6664 58.1014 58.0731 -179.7991 -64.0314 -57.6714 64.4564 -179.7758 -179.8633 58.0139 -57.7527 -57.7542 -179.877 64.3564 58.0286 -64.0942 -179.8608 -179.8679 -57.8142 57.9798 58.0058 -179.9405 -64.1466 -57.7424 64.3113 -179.8947 -179.7909 58.1005 -57.6695 -57.6895 -179.7981 64.4319 58.094 -64.0146 -179.7846 179.9157 -57.683 58.0443 57.7357 -179.863 -64.1357 -57.9327 64.4686 -179.8041 -179.9212 57.9587 -57.8205 -57.8065 -179.9265 64.2942 57.9674 -64.1527 -179.9319 179.9163 -59.0024 57.8362 57.7375 178.8188 -64.3426 -58.1654 62.9159 179.7545 -179.9 -57.8123 58.0378 -57.7962 64.2915 -179.8583 57.9872 -179.9251 -64.075 176.6871 56.3785 -61.2637 54.3438 -65.9648 176.393 -61.2152 178.4762 60.834 -179.8288 -57.6894 57.9927 58.0236 -179.8369 -64.1549 -57.6806 64.4588 -179.8592 -63.5009 174.3634 58.8129 57.5633 -64.5724 179.8771 174.0731 51.9374 -63.6131 -59.7169 59.8108 -179.9639 178.3758 -62.0965 58.1288 62.2256 -178.2468 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1805999999999 AuxInfo=1/0/N:17,15,13,11,9,7,5,4,6,8,10,12,14,16,18,2,3,1/E:(16,17)/CRV:15.3,18.2/rA:51N2NNCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s14;s15;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7941891 0.0524554 0.0515117 -9.87653 -9.87331 -9.87262 -9.87217 -9.87185 -9.86998 -9.86938 -9.86866 -9.86831 -9.86538 -9.86218 -9.86174 -9.85559 -0.89058 -0.78735 -0.78158 -0.72805 -0.71773 -0.70272 -0.68517 -0.66187 -0.63601 -0.60605 -0.57559 -0.55313 -0.53466 -0.51375 -0.50653 -0.50220 -0.49882 -0.49340 -0.48764 -0.47068 -0.42559 -0.42090 -0.41637 -0.40726 -0.39532 -0.38969 -0.37631 -0.37559 -0.36686 -0.35649 -0.35366 -0.34343 -0.33603 -0.33222 -0.32677 -0.31336 -0.30856 -0.30032 -0.29318 -0.28912 -0.28166 -0.27581 -0.27091 -0.26667 -0.26463 -0.26337 -0.26274 -0.26081 -0.25918 -0.25338 -0.23652 -0.21256 -0.17528 -0.16125 0.04297 0.04725 0.08248 0.09454 0.09750 0.09861 0.10254 0.10571 0.11156 0.11853 0.12211 0.13171 0.13761 0.13920 0.15201 0.15307 0.15553 0.15748 0.16489 0.16605 0.16737 0.17376 0.17563 0.18237 0.18618 0.18857 0.18878 0.19363 0.20121 0.20266 0.20716 0.20923 0.21209 0.21408 0.21783 0.22116 0.22200 0.22342 0.23305 0.23687 0.24126 0.24334 0.24973 0.25513 0.26238 0.26771 0.27229 0.27879 0.28416 0.28626 0.29127 0.29938 0.30177 0.30665 0.31239 0.31523 0.31749 0.31834 0.32088 0.32666 0.33041 0.34350 0.35249 0.35753 0.37345 0.37395 0.37602 0.38148 0.38952 0.40006 0.40471 0.40717 0.42056 0.43052 0.44134 0.44164 0.44450 0.45656 0.46920 0.47605 0.47959 0.48799 0.49557 0.50046 0.51075 0.51913 0.52347 0.53186 0.53608 0.54147 0.54859 0.55320 0.55820 0.56251 0.57270 0.59494 0.60688 0.65234 0.66505 0.69629 0.72551 0.74503 0.78364 0.79706 0.84437 0.85332 0.86180 0.87180 0.89343 0.90730 0.92946 0.94366 0.95263 0.96735 0.97123 0.97856 0.98375 0.99244 0.99920 1.00997 1.01651 1.02474 1.02691 1.04251 1.04829 1.06632 1.07391 1.09823 1.11080 1.12669 1.13293 1.13516 1.13870 1.14974 1.16023 1.17579 1.18336 1.18820 1.19419 1.20094 1.20583 1.20944 1.21762 1.22018 1.24121 1.28297 1.29324 1.32043 1.35429 1.39422 1.40733 1.42297 1.46585 1.51082 1.53272 1.58193 22.42274 22.49883 22.54151 22.57145 22.59226 22.61150 22.63212 22.65231 22.67109 22.68724 22.70111 22.71219 22.71542 22.71867 22.72381 31.43657 31.50078 31.59343 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 3.8953 -1.0675 -1.3708 4.2652 -65.3374 -109.6777 -114.8884 -11.0884 -11.5326 -4.1929 31.2971 -13.0432 -18.2539 -11.0884 -11.5326 -4.1929 733.5550 -28.2286 1.9760 84.5075 -130.6794 -109.3175 22.8216 -2.0683 8.7864 -14.6964 -20234.4772 -715.8990 -288.2488 -1223.2957 -902.6426 -228.9186 -42.3880 4.2911 -5.2610 -3951.5151 -4334.9820 -173.4267 -158.4836 66.2353 -12.9302 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1805999999999 AuxInfo=1/0/N:17,15,13,11,9,7,5,4,6,8,10,12,14,16,18,2,3,1/E:(16,17)/CRV:15.3,18.2/rA:51N2NNCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s14;s15;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6341235 0.0519404 0.0509127 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= 218 219 219 219 220 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 15225 NPrTT= 74397 LenC2= 10252 LenP2D= 31413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.11D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 217 217 218 219 219 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -754.020246692174 -754.153669552906 -0.133422860731 -754.510054876759 -0.356385323853 -753.835160350975 0.674894525784 -754.520937374027 -0.685777023052 -754.596175594726 -0.075238220699 -754.596279512159 -0.000103917432 -754.596345971048 -0.000066458889 -754.596350243119 -0.000004272071 -754.596302813146 0.000047429972 -754.596303541888 -0.000000728742 -754.596303343707 0.000000198181 -754.596303613751 -0.000000270043 -754.596303623546 -0.000000009795 -754.596303623620 -0.000000000074 -754.596303623644 -0.000000000023 -754.596303624 16 7.514543463911e+02 -4.142035045201e+03 1.441699426639e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203152 IEndB= 203152 NGot= 402653184 MDV= 402527435 LenX= 402527435 LenY= 402466478 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.53251024e+00 -4.19984953e-01 -5.39317769e-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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010285770 0.002877330 0.004483048 0.019088027 0.012203666 -0.017703164 0.007194263 -0.026812331 0.011410818 -0.006854653 0.000548726 0.001566390 -0.000774338 0.002061118 0.001394552 -0.000034666 -0.005901447 -0.003753090 0.003549970 0.000650682 -0.000322168 0.003251266 0.004360673 0.003384264 -0.003199612 0.000273443 -0.001168490 0.000918541 -0.001382209 -0.001883748 0.000432371 -0.002335585 -0.001081973 -0.002174047 0.000820595 0.001021410 0.007437118 -0.001492394 0.000501733 -0.004568337 0.000880113 -0.000089516 0.002702778 0.003484119 0.001570004 -0.006896536 -0.006377165 0.009768397 -0.005461865 -0.002283082 -0.001252930 -0.003868829 -0.006359874 0.005771134 0.002200433 -0.007959236 0.001912958 0.000708524 -0.001412387 -0.008323957 -0.001383140 0.008317404 -0.001938530 0.000093010 0.001573724 0.008448647 -0.001195728 0.008027749 -0.002072656 -0.000030217 0.001540631 0.008121750 0.000656478 -0.008489918 0.001976611 -0.000423261 -0.001753995 -0.008474482 0.000963814 -0.007867867 0.002201037 -0.000309398 -0.001626572 -0.008065462 -0.000192196 0.008643742 -0.001805620 -0.000090125 0.001536690 0.008469419 -0.001294174 0.008604364 -0.002493326 -0.000410619 0.001973438 0.008332698 0.000283295 -0.008437159 0.002137374 0.001160080 -0.001679262 -0.008307242 0.004490574 -0.005411173 0.001776757 0.000280093 -0.002364568 -0.008974958 -0.001655855 0.001950582 0.008256853 -0.001594836 0.007903967 -0.002548220 0.002098468 0.000369728 0.006732377 -0.002145897 0.008553702 -0.003551476 0.001751451 -0.002236652 -0.007797198 0.001825613 -0.007733686 0.002172770 0.008806471 0.010061316 0.000359677 -0.000309951 0.002334042 -0.013215369 -0.001405871 0.001565700 0.007076538 -0.001446281 0.006896000 -0.002327932 -0.007667016 -0.002601968 -0.001447621 0.002044454 0.000074951 -0.001246105 -0.003067457 0.000832158 0.001198845 0.000744094 -0.001043445 0.000237893 -0.003940512 0.004641624 -0.000438722 0.026812331 0.005596378 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -754.605796823414 -754.606103810332 -0.000306986919 -754.606100045197 0.000003765135 -754.606105063358 -0.000005018161 -754.606294569434 -0.000189506076 -754.606295159722 -0.000000590287 -754.606295086901 0.000000072821 -754.606295246245 -0.000000159344 -754.606295260751 -0.000000014506 -754.606295261009 -0.000000000258 -754.606295261067 -0.000000000058 -754.606295261 11 7.504378961604e+02 -4.118022847539e+03 1.430309536635e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203152 IEndB= 203152 NGot= 402653184 MDV= 402527435 LenX= 402527435 LenY= 402466478 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.005832 -13.994869 -13.938008 -9.985852 -9.902636 -9.882006 -9.878830 -9.878417 -9.877891 -9.877165 -9.876254 -9.875075 -9.874304 -9.873514 -9.871252 -9.868948 -9.868095 -9.862195 -0.878935 -0.786440 -0.772997 -0.722660 -0.711840 -0.697669 -0.679867 -0.657964 -0.631970 -0.602905 -0.573239 -0.548445 -0.530749 -0.511625 -0.504785 -0.500394 -0.496324 -0.492608 -0.485541 -0.471558 -0.420738 -0.419432 -0.411698 -0.404215 -0.391035 -0.383436 -0.372789 -0.372097 -0.363969 -0.353567 -0.351415 -0.340864 -0.332559 -0.331241 -0.325456 -0.312687 -0.306908 -0.299744 -0.293451 -0.288543 -0.281089 -0.274697 -0.271883 -0.267441 -0.266330 -0.263725 -0.262508 -0.260569 -0.260155 -0.254304 -0.237155 -0.212956 -0.176949 -0.162263 0.037266 0.044404 0.080664 0.091469 0.094735 0.096242 0.099155 0.105375 0.108243 0.114512 0.117983 0.126695 0.132674 0.134643 0.145300 0.148002 0.153219 0.153680 0.158568 0.160992 0.163128 0.168490 0.173336 0.176563 0.178763 0.183787 0.184441 0.185811 0.193803 0.196179 0.200534 0.201926 0.204455 0.206289 0.210258 0.211585 0.212887 0.213510 0.225395 0.232155 0.235321 0.240791 0.243384 0.249255 0.258291 0.260617 0.265432 0.269132 0.280691 0.283910 0.284325 0.291049 0.292580 0.303498 0.313501 0.314543 0.316225 0.319058 0.320207 0.326036 0.330330 0.341557 0.346247 0.356920 0.369939 0.370850 0.373590 0.378858 0.386962 0.397161 0.400431 0.406213 0.415451 0.421484 0.432743 0.434409 0.439464 0.449756 0.452826 0.469212 0.476136 0.478711 0.487596 0.494211 0.505571 0.507637 0.516644 0.522168 0.526649 0.536085 0.539511 0.555738 0.558060 0.563957 0.570732 0.578092 0.595406 0.643264 0.667001 0.692203 0.722946 0.736460 0.774858 0.793004 0.839602 0.845080 0.856805 0.863583 0.885387 0.902505 0.921425 0.936107 0.946974 0.963660 0.965509 0.974592 0.976192 0.986883 0.992669 1.001681 1.013596 1.015578 1.021158 1.036795 1.042491 1.062751 1.068438 1.088471 1.093360 1.105933 1.114759 1.119393 1.125440 1.133471 1.143326 1.163815 1.171159 1.174574 1.183224 1.186097 1.191641 1.193756 1.198899 1.204617 1.227852 1.258323 1.278705 1.320247 1.345934 1.361966 1.401645 1.427437 1.455765 1.502978 1.527443 1.585920 22.404685 22.492583 22.535525 22.566829 22.587714 22.606816 22.626427 22.645144 22.661291 22.675303 22.688661 22.699527 22.703395 22.707808 22.711280 31.430997 31.497886 31.582108 22.047464 22.046955 22.047363 15.961466 15.959133 15.958934 15.958459 15.958125 15.958104 15.958099 15.958095 15.958100 15.957736 15.958102 15.958109 15.958152 15.957536 15.957961 1.860023 1.988241 1.913725 1.311280 1.325852 1.355506 1.387975 1.412931 1.436237 1.465301 1.505578 1.555709 1.514999 1.436682 1.135988 1.253527 1.282839 1.242419 1.402313 1.392538 0.889175 1.430157 0.946417 1.062854 0.992792 1.012402 1.030818 0.973735 1.126832 1.095414 1.034110 1.198449 1.224227 1.129282 1.166566 1.174612 1.102419 1.362348 1.214494 1.118314 1.210313 1.104316 1.187089 1.184087 1.066117 1.035014 1.418818 1.091672 1.144507 1.027544 1.577649 1.696112 1.804001 1.688737 1.970956 1.273585 1.337308 0.983849 1.024108 0.863011 0.967325 1.224910 1.067963 1.104469 1.081771 1.049746 1.241701 1.075142 1.203844 1.099989 1.108388 0.857933 1.328671 1.329008 0.986030 1.224441 1.072333 1.256918 1.190963 1.016615 1.153423 1.341996 1.382350 1.283183 1.101473 1.027121 1.239225 1.153915 1.303374 1.207733 1.322460 1.232246 1.213250 1.238344 1.340886 1.536614 1.584287 1.553510 1.382433 1.634929 1.378521 1.528467 1.374640 1.352280 1.338039 1.530996 1.599171 1.218253 1.633421 1.049737 1.041673 1.220813 1.162178 1.194005 1.351639 1.561655 1.695091 1.416048 1.598836 1.751155 1.616675 1.678144 1.574615 1.578059 1.551927 1.723794 1.942804 2.105189 2.411827 2.007032 1.611525 2.499362 2.346621 2.240239 2.034785 1.945430 2.456929 2.023060 2.553662 2.099070 2.556774 2.270531 2.756738 2.457854 1.793480 1.954814 2.337545 1.274716 1.329597 2.477899 2.190893 2.099494 1.630693 2.102747 2.318814 2.151711 2.421992 2.419673 2.555842 2.984624 2.466495 2.949714 3.061141 3.131222 3.122145 2.717982 3.084002 3.141957 3.171441 2.829955 2.664856 3.117500 3.103403 3.099942 2.491924 3.057070 3.057997 3.075162 3.044600 2.481274 2.812823 2.579623 2.607953 2.602669 2.626358 2.642955 2.573749 2.513395 2.613646 2.549725 2.692867 2.614901 2.591510 2.581258 2.614314 2.554001 2.634980 2.630472 2.650567 2.788887 2.693648 3.023260 2.828574 2.868227 2.846606 3.467829 2.910399 3.603950 2.915762 2.842041 57.398807 57.417035 57.417520 57.416825 57.414865 57.412030 57.407911 57.402172 57.394835 57.386961 57.382422 57.376242 57.371849 57.375130 57.372845 80.072502 80.073379 80.071541 7.504378961604D+02 PT2156.600S Wed May 3 06:27:40 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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 1.15963 0.83051 0.87036 0.70741 1.00618 0.93683 1.02326 0.19083 0.05800 0.31130 1.15902 0.83146 0.81715 0.70938 1.00909 1.03512 1.12848 0.24632 0.29847 0.43275 1.15902 0.83143 0.81578 0.71915 1.02701 1.00683 1.13852 0.25810 0.25924 0.44122 1.17427 0.81419 0.72501 0.60305 0.86731 0.89521 0.90977 0.05088 0.16322 0.19473 1.17427 0.81418 0.72475 0.60341 0.86742 0.89449 0.90958 0.04931 0.16332 0.19332 1.17427 0.81419 0.72540 0.60152 0.86889 0.89360 0.91093 0.05222 0.15912 0.19909 1.17427 0.81419 0.72521 0.60262 0.86626 0.89561 0.91100 0.04845 0.16420 0.19282 1.17427 0.81419 0.72510 0.60249 0.86725 0.89476 0.90979 0.04953 0.16231 0.19450 1.17427 0.81419 0.72529 0.60232 0.86620 0.89673 0.91013 0.04803 0.16196 0.19266 1.17427 0.81419 0.72466 0.60414 0.87013 0.89061 0.91116 0.05099 0.15672 0.19732 1.17427 0.81419 0.72522 0.60208 0.86682 0.89466 0.91028 0.04202 0.16314 0.18646 1.17426 0.81422 0.72581 0.59681 0.85966 0.90446 0.91120 0.04341 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0.21379 0.48962 0.18416 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 N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.094307 -0.667225 -0.656296 -0.397640 -0.394044 -0.399232 -0.394625 -0.394186 -0.391789 -0.394179 -0.379154 -0.371386 -0.362964 -0.405809 -0.367986 -0.475705 -0.701753 0.240108 0.198951 0.197590 0.193868 0.197734 0.199153 0.200912 0.199383 0.194394 0.198976 0.196862 0.192895 0.199454 0.186690 0.196688 0.192652 0.191541 0.234260 0.175891 0.191098 0.191618 0.207510 0.180172 0.199892 0.200732 0.203417 0.194397 0.212006 0.211923 0.216814 0.295138 0.343308 0.286034 0.326218 0.00000 -9.88201 -9.87883 -9.87842 -9.87789 -9.87717 -9.87625 -9.87508 -9.87430 -9.87351 -9.87125 -9.86895 -9.86809 -9.86219 -0.87894 -0.78644 -0.77300 -0.72266 -0.71184 -0.69767 -0.67987 -0.65796 -0.63197 -0.60290 -0.57324 -0.54845 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5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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 1.15964 0.83054 0.86903 0.71506 1.00767 0.92397 1.02205 0.21850 0.05151 0.31962 1.15905 0.83146 0.81592 0.71805 1.00911 1.03139 1.11647 0.26026 0.29823 0.42877 1.15904 0.83143 0.81518 0.72517 1.03485 0.99765 1.12772 0.26924 0.25893 0.43623 1.17431 0.81421 0.72350 0.61834 0.85985 0.88903 0.90157 0.05125 0.16455 0.18922 1.17431 0.81421 0.72349 0.61849 0.86029 0.88828 0.90199 0.05188 0.16324 0.18960 1.17431 0.81421 0.72356 0.61801 0.86087 0.88793 0.90158 0.05203 0.16313 0.18938 1.17431 0.81421 0.72355 0.61834 0.85991 0.88873 0.90197 0.05105 0.16375 0.18880 1.17431 0.81420 0.72355 0.61817 0.85945 0.88992 0.90079 0.05145 0.16584 0.18896 1.17431 0.81421 0.72360 0.61820 0.86000 0.88830 0.90227 0.05141 0.16187 0.18770 1.17431 0.81421 0.72358 0.61881 0.86265 0.88641 0.90129 0.05213 0.15645 0.18565 1.17431 0.81422 0.72389 0.61749 0.86013 0.88846 0.90218 0.04742 0.16148 0.18325 1.17430 0.81423 0.72412 0.61173 0.85398 0.90566 0.89659 0.04540 0.17439 0.16825 1.17432 0.81423 0.72490 0.61155 0.85933 0.88765 0.90195 0.04309 0.15526 0.18097 1.17432 0.81415 0.72630 0.61822 0.85274 0.88579 0.91076 0.05327 0.16645 0.19573 1.17431 0.81428 0.72452 0.60679 0.85317 0.89065 0.90460 0.04535 0.16252 0.18060 1.17435 0.81424 0.72974 0.65414 0.90465 0.82599 0.89489 0.17336 0.08324 0.20233 1.17427 0.81436 0.72501 0.68394 0.87950 0.90841 0.91028 0.16127 0.21732 0.22277 1.17447 0.81459 0.78531 0.16557 0.86200 0.84743 0.80916 0.14028 0.01140 0.14637 0.51396 0.29295 0.51400 0.29377 0.51398 0.29354 0.51396 0.29302 0.51401 0.29505 0.51397 0.29321 0.51392 0.29360 0.51394 0.29378 0.51382 0.29162 0.51404 0.29624 0.51384 0.29478 0.51383 0.29464 0.51418 0.30407 0.51378 0.29510 0.51370 0.29725 0.51371 0.29734 0.51048 0.25815 0.51407 0.31348 0.51359 0.29892 0.51357 0.29917 0.51248 0.28320 0.51434 0.30715 0.51421 0.29131 0.51423 0.29109 0.51382 0.28536 0.51227 0.30500 0.51098 0.27939 0.51098 0.27949 0.51148 0.27414 0.49584 0.20674 0.49379 0.16233 0.49681 0.20966 0.48838 0.18462 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 N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.117580 -0.668698 -0.655445 -0.385828 -0.385786 -0.385018 -0.384631 -0.386646 -0.381865 -0.375497 -0.372821 -0.368653 -0.353256 -0.397733 -0.356787 -0.456944 -0.697127 0.243422 0.193093 0.192229 0.192483 0.193016 0.190938 0.192815 0.192485 0.192279 0.194560 0.189719 0.191374 0.191531 0.181759 0.191119 0.189043 0.188944 0.231373 0.172449 0.187498 0.187265 0.204319 0.178512 0.194477 0.194678 0.200821 0.182740 0.209627 0.209534 0.214371 0.297421 0.343883 0.293530 0.327005 0.00000 1.44415914e+00 -4.76414195e-01 -4.94252769e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6707 -1.2109 -1.2563 4.0643 -68.7569 -109.2806 -115.5809 -12.7349 -10.6842 -4.2660 29.1159 -11.4078 -17.7081 -12.7349 -10.6842 -4.2660 697.2571 -29.0271 1.3262 87.9212 -137.8266 -103.7829 22.3553 -2.7984 9.7969 -16.4839 -20858.2211 -768.0873 -302.6315 -1371.1219 -855.1125 -255.6746 -30.0154 -16.1237 8.5823 -3974.9282 -4416.8883 -186.0006 -158.3630 69.2506 -22.8050 0 -754.6062953 5.273E-9 2.095E-5 21.6469729,-8.4814471,-13.1655258,-9.4680899,-7.9434424,-3.171669 C01 [X(C15H33N3)] 1.4441591 -0.4764142 -0.4942528 @ 0.000061699 -0.000005091 0.000057333 -0.000010777 -0.000025322 0.000102245 0.000001231 0.000073081 -0.000059994 -0.000021116 -0.000010835 -0.000005070 0.000016145 -0.000004116 -0.000018560 -0.000010450 0.000032283 0.000022303 -0.000006016 -0.000001223 -0.000012294 0.000025550 -0.000020706 -0.000016967 -0.000005653 0.000003990 -0.000002969 -0.000024098 0.000045820 0.000022235 -0.000007434 0.000020292 0.000005069 0.000043978 -0.000015559 -0.000015458 0.000004848 0.000000140 0.000011965 -0.000031095 -0.000008246 -0.000034670 0.000023583 -0.000010941 -0.000008870 -0.000025330 -0.000027664 -0.000009534 0.000009287 0.000003719 0.000009794 -0.000057506 -0.000013415 -0.000019755 0.000005758 -0.000012504 0.000006315 0.000001148 -0.000002351 -0.000010243 -0.000009936 0.000019813 -0.000003291 0.000007303 -0.000000098 0.000025856 -0.000004155 -0.000003813 -0.000011689 0.000009821 0.000000892 0.000009754 0.000004544 -0.000008042 0.000008328 -0.000003541 -0.000013543 -0.000007643 -0.000008106 -0.000022273 0.000002946 0.000004026 0.000008316 -0.000008426 -0.000002601 0.000017163 0.000004699 0.000002030 -0.000003608 0.000012046 0.000003450 0.000012037 -0.000007660 -0.000005579 0.000000951 0.000020009 0.000002410 -0.000021325 0.000010861 0.000003089 -0.000009584 -0.000022582 -0.000009827 0.000005440 -0.000003800 0.000017569 -0.000015187 -0.000006280 -0.000006602 0.000003608 0.000016900 -0.000003480 0.000015499 -0.000003477 0.000011940 -0.000004865 -0.000005138 -0.000028033 0.000038288 -0.000018281 -0.000010320 0.000005043 -0.000004868 -0.000001929 -0.000010838 0.000013036 -0.000003989 -0.000005477 0.000017498 -0.000008756 0.000036065 -0.000027890 0.000003724 -0.000003917 0.000020371 -0.000002712 0.000013940 -0.000007947 -0.000017988 -0.000014497 -0.000003855 0.000007682 -0.000017167 -0.000054739 0.000020979 -0.000001846 -0.000021570 0.000016964 -0.000015803 0.000032089 0.000018271 -0.000026522 0.000001865 222.1805999999999 AuxInfo=1/0/N:17,15,13,11,9,7,5,4,6,8,10,12,14,16,18,2,3,1/E:(16,17)/CRV:15.3,18.2/rA:51N2NNCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s14;s15;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000029429 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C15H33N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 222.1805999999999 0 1 AuxInfo=1/0/N:17,15,13,11,9,7,5,4,6,8,10,12,14,16,18,2,3,1/E:(16,17)/CRV:15.3,18.2/rA:51N2NNCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s14;s15;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16342.inp" -scrdir="/scratch/" chk=000029429-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 000029429 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000120 0.000028 0.075933 0.024052 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.557466e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1182.6691139939 246 564 246 72 72 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 51 51 51 1.00e+00 60 F C15H33N3 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 0 222.1805999999999 AuxInfo=1/0/N:17,15,13,11,9,7,5,4,6,8,10,12,14,16,18,2,3,1/E:(16,17)/CRV:15.3,18.2/rA:51N2NNCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s14;s15;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6341235 0.0519404 0.0509127 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= 15225 NPrTT= 74397 LenC2= 10252 LenP2D= 31413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.11D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 219 219 221 221 221 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -754.062022894138 -754.177053288260 -0.115030394122 -754.513021009915 -0.335967721656 -753.749193382434 0.763827627481 -754.519421830649 -0.770228448215 -754.605759787669 -0.086337957021 -754.605868794490 -0.000109006821 -754.605966630872 -0.000097836381 -754.605971396285 -0.000004765413 -754.606252561299 -0.000281165014 -754.606253042764 -0.000000481466 -754.606252873248 0.000000169516 -754.606253158636 -0.000000285388 -754.606253174633 -0.000000015997 -754.606253174755 -0.000000000122 -754.606253174756 -0.000000000001 -754.606253175 16 7.504380626065e+02 -4.118023057983e+03 1.430309628208e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203572 IEndB= 203572 NGot= 402653184 MDV= 402527015 LenX= 402527015 LenY= 402466058 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 402652424 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= 560000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 1.84D+02 5.60D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 4.60D+01 2.54D+00. 153 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 8.03D-02 3.55D-02. 150 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 1.06D-05 2.68D-04. 55 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 3.49D-10 1.64D-06. 3 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 2.23D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 667 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.263 10.102 170.741 6.942 -2.026 147.667 298.297 22.969 287.359 14.651 -8.848 257.098 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3308.900S Wed May 3 06:41:42 2017 -14.00584 -13.99487 -13.93801 -9.98585 -9.90263 -9.88200 -9.87883 -9.87841 -9.87789 -9.87716 -9.87625 -9.87507 -9.87430 -9.87351 -9.87125 -9.86895 -9.86809 -9.86219 -0.87894 -0.78644 -0.77300 -0.72266 -0.71184 -0.69767 -0.67987 -0.65796 -0.63197 -0.60290 -0.57324 -0.54844 -0.53075 -0.51162 -0.50478 -0.50039 -0.49632 -0.49261 -0.48554 -0.47156 -0.42074 -0.41943 -0.41170 -0.40421 -0.39103 -0.38344 -0.37279 -0.37210 -0.36397 -0.35357 -0.35141 -0.34086 -0.33256 -0.33124 -0.32546 -0.31269 -0.30691 -0.29974 -0.29345 -0.28854 -0.28109 -0.27470 -0.27188 -0.26744 -0.26633 -0.26372 -0.26251 -0.26057 -0.26016 -0.25430 -0.23715 -0.21296 -0.17695 -0.16226 0.03726 0.04440 0.08066 0.09147 0.09474 0.09624 0.09916 0.10537 0.10824 0.11451 0.11798 0.12669 0.13267 0.13464 0.14530 0.14800 0.15322 0.15367 0.15857 0.16099 0.16312 0.16849 0.17333 0.17656 0.17876 0.18379 0.18444 0.18581 0.19380 0.19618 0.20053 0.20193 0.20446 0.20629 0.21026 0.21159 0.21289 0.21351 0.22540 0.23215 0.23532 0.24079 0.24339 0.24926 0.25829 0.26062 0.26543 0.26913 0.28069 0.28391 0.28432 0.29105 0.29258 0.30351 0.31350 0.31455 0.31623 0.31906 0.32021 0.32604 0.33033 0.34156 0.34625 0.35692 0.36994 0.37085 0.37359 0.37885 0.38696 0.39717 0.40043 0.40622 0.41545 0.42150 0.43274 0.43441 0.43946 0.44975 0.45282 0.46921 0.47613 0.47871 0.48760 0.49421 0.50557 0.50764 0.51664 0.52217 0.52665 0.53608 0.53951 0.55572 0.55806 0.56396 0.57073 0.57809 0.59541 0.64327 0.66701 0.69221 0.72296 0.73645 0.77486 0.79299 0.83960 0.84508 0.85681 0.86358 0.88539 0.90251 0.92143 0.93611 0.94698 0.96366 0.96551 0.97459 0.97619 0.98689 0.99267 1.00168 1.01360 1.01558 1.02116 1.03680 1.04249 1.06275 1.06844 1.08847 1.09336 1.10593 1.11476 1.11939 1.12544 1.13347 1.14333 1.16382 1.17116 1.17458 1.18322 1.18610 1.19164 1.19376 1.19890 1.20462 1.22785 1.25832 1.27870 1.32026 1.34594 1.36197 1.40165 1.42742 1.45577 1.50298 1.52744 1.58592 22.40468 22.49259 22.53553 22.56683 22.58772 22.60682 22.62643 22.64515 22.66130 22.67531 22.68867 22.69953 22.70340 22.70781 22.71128 31.43099 31.49789 31.58211 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 N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.117570 -0.668690 -0.655437 -0.385819 -0.385774 -0.385003 -0.384623 -0.386640 -0.381857 -0.375490 -0.372810 -0.368638 -0.353260 -0.397689 -0.356761 -0.456934 -0.697136 0.243379 0.193088 0.192224 0.192479 0.193010 0.190932 0.192808 0.192481 0.192275 0.194556 0.189713 0.191371 0.191527 0.181756 0.191114 0.189038 0.188940 0.231361 0.172438 0.187496 0.187264 0.204306 0.178507 0.194472 0.194673 0.200827 0.182734 0.209628 0.209533 0.214372 0.297420 0.343884 0.293526 0.327000 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 N N N C C C C C C C C C C C C C C C -0.117570 -0.027386 -0.034911 -0.000507 -0.000285 -0.001263 0.000133 -0.002371 0.001040 -0.002620 0.005168 0.035161 0.021499 -0.014876 0.032384 -0.073373 -0.063603 0.243379 0.00000 1.44425393e+00 4.43334941e-01 5.23934121e-01 2.51262790e+02 1.01018153e+01 1.70740688e+02 6.94206937e+00 -2.02562847e+00 1.47667059e+02 -283.7425 -12.9199 -0.0017 -0.0012 -0.0005 3.6399 9.0523 11.0056 18.5267 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -283.7419 10.4024 18.4736 22.8394 32.7147 35.5479 53.8189 55.1676 72.6683 88.3674 89.8175 118.3956 122.8900 131.6048 138.1538 143.5792 150.1491 161.0261 184.5850 203.5193 226.3628 229.9844 265.7588 297.8920 327.2952 332.8694 352.8206 383.8144 428.2275 442.0365 475.3824 487.2340 496.0921 512.2509 571.0079 677.5991 718.5391 719.7190 723.0903 730.5378 743.9264 765.0414 798.2989 832.9078 866.8293 879.3672 887.9149 909.6952 945.6940 961.6967 976.4847 988.2750 989.8451 1002.6318 1008.6471 1024.7637 1029.7814 1043.6032 1050.8282 1070.5622 1075.4928 1079.0027 1081.2945 1083.3911 1093.4726 1123.7693 1134.2815 1180.3814 1183.1300 1190.5333 1198.3299 1213.7080 1222.4078 1236.5329 1246.5628 1258.0790 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