Gaussian 09 GINC-KIMIK2064 CBGUSER 000273265 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 275.1797609999998 0 1 AuxInfo=1/0/N:15,16,17,18,9,10,11,12,21,19,20,13,14,6,7,4,5,8,2,3,1/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(14,15)(16,17)(19,20)/CRV:9.3,10.3,11.3,12.3,13.3,18.3/rA:54PNNCCCCC3CCCCC3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s3s5;s1;s2;s2;s3;s3;s8;s8;s9;s10;s11;s12;s13;s14;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29304.inp" -scrdir="/scratch/" chk=000273265.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000273265 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 31 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 4 5 8 6 9 10 7 11 12 6 22 23 7 24 25 26 27 28 29 13 14 15 30 31 16 32 33 17 34 35 18 36 37 19 38 20 39 40 41 42 43 44 45 46 47 48 49 50 51 21 52 21 53 54 1.9163 1.9132 1.8765 1.505 1.4995 1.4916 1.5048 1.4996 1.492 1.529 1.1069 1.1068 1.5296 1.1077 1.1065 1.1131 1.1139 1.113 1.1146 1.3953 1.3984 1.5298 1.114 1.1117 1.532 1.1131 1.1135 1.5299 1.1135 1.1117 1.5318 1.1132 1.1134 1.4009 1.0926 1.3996 1.091 1.0986 1.0953 1.0944 1.0948 1.0959 1.0952 1.0985 1.0954 1.0944 1.095 1.0958 1.0953 1.3975 1.0882 1.3987 1.088 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 4 4 5 6 6 9 7 7 11 1 1 1 6 6 22 1 1 1 7 7 24 2 2 2 4 4 26 3 3 3 5 5 28 1 1 13 2 2 2 15 15 30 2 2 2 16 16 32 3 3 3 17 17 34 3 3 3 18 18 36 8 8 19 8 8 20 9 9 9 40 40 41 10 10 10 43 43 44 11 11 11 46 46 47 12 12 12 49 49 50 13 13 21 14 14 21 19 19 20 1 1 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 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 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 18 18 19 19 19 20 20 20 21 21 21 5 8 8 9 10 10 11 12 12 6 22 23 22 23 23 7 24 25 24 25 25 4 26 27 26 27 27 5 28 29 28 29 29 13 14 14 15 30 31 30 31 31 16 32 33 32 33 33 17 34 35 34 35 35 18 36 37 36 37 37 19 38 38 20 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 21 52 52 21 53 53 20 54 54 101.7844 101.1454 104.7257 111.5411 111.9304 112.8196 111.5967 111.8749 112.7762 110.2711 110.9858 108.9324 110.2149 110.9576 105.3776 110.3152 111.266 108.5257 110.3257 110.933 105.3648 108.2728 112.039 107.735 111.4338 110.7719 106.5376 108.3508 112.2251 107.65 111.1321 111.1021 106.3424 122.7976 116.6814 120.4732 110.2098 108.0516 112.7375 109.026 110.0639 106.6099 116.4365 107.1708 107.3331 109.813 109.6204 105.9301 110.2262 108.1089 112.7105 109.0199 110.0402 106.594 116.4219 107.1652 107.3462 109.773 109.6356 105.9679 119.6338 121.9066 118.4594 119.6734 121.8524 118.4738 110.817 111.971 111.0208 107.0729 107.8839 107.885 112.0043 111.622 110.9304 107.4085 107.3318 107.3011 110.8392 111.9604 111.0164 107.0768 107.8852 107.8725 111.9735 111.6615 110.9283 107.4336 107.2783 107.3225 120.2237 119.7864 119.9898 120.1436 119.9215 119.9346 119.8508 120.1002 120.049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 9 9 9 10 10 10 6 6 6 10 10 10 6 6 6 9 9 9 11 11 11 12 12 12 7 7 7 12 12 12 7 7 7 11 11 11 1 1 1 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 1 1 14 14 1 1 13 13 2 2 2 30 30 30 31 31 31 2 2 2 32 32 32 33 33 33 3 3 3 34 34 34 35 35 35 3 3 3 36 36 36 37 37 37 8 8 38 38 8 8 39 39 13 13 52 52 14 14 53 53 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 14 14 14 14 19 19 19 19 20 20 20 20 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 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 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 6 22 23 6 22 23 7 24 25 7 24 25 13 14 13 14 4 26 27 4 26 27 15 30 31 15 30 31 16 32 33 16 32 33 5 28 29 5 28 29 17 34 35 17 34 35 18 36 37 18 36 37 2 26 27 2 26 27 2 26 27 3 28 29 3 28 29 3 28 29 19 38 19 38 20 39 20 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 21 52 21 52 21 53 21 53 20 54 20 54 19 54 19 54 87.0528 -35.3724 -150.9562 -165.1434 72.4315 -43.1524 -172.1959 65.015 -50.4704 82.7934 -39.9957 -155.4811 -109.7184 72.7884 -4.2323 178.2745 -77.41 45.8771 162.741 155.1157 -81.5972 35.2667 161.1736 42.1385 -75.4146 -71.8337 169.1311 51.578 61.4155 -61.9395 -175.3535 -65.3703 171.2747 57.8607 -77.0164 46.0667 162.7453 155.5675 -81.3494 35.3292 161.3602 42.2884 -75.266 -71.7118 169.2164 51.6619 61.4367 -61.8511 -175.3119 -65.3433 171.3689 57.908 -175.2083 61.1396 -57.282 -52.331 -175.9831 65.5953 64.0053 -59.6468 -178.0684 -168.6645 67.5938 -50.6033 -45.3269 -169.0686 72.7343 71.0465 -52.6952 -170.8923 -177.6393 2.5242 -0.2382 179.9253 178.0237 -1.7367 0.4685 -179.2918 -48.8302 70.6472 -168.7022 69.609 -170.9136 -50.263 -173.7849 -54.3075 66.3431 -62.5022 57.9815 177.5922 59.4744 179.9581 -60.4311 175.4604 -64.056 55.5548 -48.9842 70.506 -168.8697 69.5308 -170.979 -50.3546 -173.8992 -54.409 66.2153 -62.7122 57.8098 177.4724 59.2138 179.7359 -60.6015 175.2312 -64.2468 55.4158 -0.0876 -179.9712 179.7546 -0.129 -0.3741 179.829 179.3942 -0.4027 0.18 -179.887 -179.9367 -0.0037 0.052 -179.881 179.8489 -0.0842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 293 324 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 94067 LenC2= 16186 LenP2D= 47820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 9.74D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 293 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00182 0.00256 0.00290 0.00333 0.00344 0.00366 0.00374 0.00379 0.00436 0.00446 0.00469 0.00524 0.00817 0.00852 0.01546 0.01669 0.01776 0.01999 0.02091 0.02101 0.02105 0.02111 0.02114 0.02122 0.02176 0.03754 0.03816 0.03931 0.04041 0.04132 0.04235 0.04730 0.04915 0.05207 0.05309 0.05329 0.05365 0.05401 0.05424 0.05437 0.05443 0.05469 0.05488 0.05529 0.05573 0.05590 0.05636 0.05660 0.05680 0.07091 0.08839 0.08974 0.09171 0.09272 0.09426 0.09496 0.09852 0.09960 0.11450 0.12584 0.12733 0.12843 0.12930 0.12971 0.13146 0.13223 0.13333 0.14682 0.15557 0.15795 0.15924 0.15946 0.15983 0.15997 0.16000 0.16001 0.16002 0.16008 0.16010 0.16043 0.16058 0.16069 0.16124 0.16134 0.16274 0.18228 0.18712 0.19050 0.19238 0.19809 0.20118 0.20731 0.21441 0.21902 0.22004 0.22044 0.22433 0.23113 0.23300 0.23638 0.23698 0.25315 0.25844 0.26687 0.29156 0.29306 0.29444 0.29535 0.29594 0.29634 0.31713 0.31855 0.32116 0.32161 0.32216 0.32249 0.32278 0.32302 0.32322 0.32341 0.32374 0.32470 0.32575 0.32625 0.32843 0.32968 0.32987 0.33170 0.33661 0.33793 0.33860 0.33904 0.34094 0.34164 0.34207 0.34235 0.34247 0.34264 0.34279 0.34322 0.34363 0.34565 0.34587 0.34718 0.35023 0.35036 0.35173 0.35236 0.36032 0.41590 0.42369 0.45568 0.45832 0.46050 0.49216 RFO step: Lambda=-5.60107446D-08. 1 2 3 0.00249789 0.00000346 0.00000000 0.00000128 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 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 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0.00028 0.00026 0.00017 0.00026 0.00025 0.00015 0.00029 0.00027 0.00017 0.00158 0.00153 0.00144 0.00163 0.00158 0.00148 0.00173 0.00168 0.00159 -0.00008 -0.00021 -0.00002 -0.00015 0.00009 0.00013 0.00003 0.00008 0.00090 0.00097 0.00105 0.00092 0.00099 0.00107 0.00106 0.00113 0.00121 -0.00007 -0.00013 -0.00009 -0.00006 -0.00013 -0.00009 0.00000 -0.00007 -0.00003 -0.00037 -0.00041 -0.00040 -0.00030 -0.00033 -0.00033 -0.00036 -0.00040 -0.00039 -0.00026 -0.00015 -0.00015 -0.00027 -0.00015 -0.00016 -0.00039 -0.00028 -0.00028 -0.00001 -0.00003 0.00012 0.00010 -0.00002 0.00002 -0.00007 -0.00003 0.00002 0.00000 0.00004 0.00003 -0.00001 0.00001 -0.00004 -0.00003 3.63900 3.63157 3.58914 2.80735 2.80477 2.80515 2.80891 2.80521 2.80703 2.91804 2.08905 2.08905 2.91552 2.08996 2.09090 2.11415 2.09225 2.11358 2.09033 2.68079 2.68033 2.91091 2.08966 2.11653 2.93840 2.09240 2.08977 2.91075 2.09053 2.11656 2.93807 2.09204 2.08984 2.67074 2.07321 2.67422 2.07228 2.08689 2.08813 2.08936 2.08930 2.08870 2.09038 2.08727 2.08809 2.08943 2.08871 2.08885 2.09031 2.67456 2.07156 2.67138 2.07132 2.07120 1.71605 1.71297 1.75446 1.97358 1.98987 2.01064 1.96912 1.98701 2.00922 1.95867 1.92215 1.85104 1.91617 1.93589 1.87739 1.95818 1.93641 1.84954 1.91591 1.92714 1.87394 1.95150 1.96216 1.87850 1.90750 1.90109 1.85975 1.95393 1.95907 1.88631 1.90682 1.89502 1.85913 2.15497 2.05595 2.07220 1.97784 1.87218 1.95558 1.89011 1.91019 1.85212 2.03449 1.87179 1.88863 1.90416 1.90433 1.85192 1.97981 1.87121 1.95450 1.89164 1.90952 1.85126 2.03256 1.87052 1.88898 1.90373 1.90677 1.85297 2.10653 2.09689 2.07976 2.10757 2.08162 2.09399 1.92121 1.95935 1.92166 1.88904 1.89573 1.87513 1.94503 1.94890 1.92137 1.88496 1.88193 1.87905 1.92262 1.95768 1.92257 1.88860 1.89552 1.87510 1.94174 1.94955 1.92193 1.88648 1.88214 1.87953 2.09687 2.09129 2.09502 2.09511 2.09154 2.09653 2.08805 2.09715 2.09798 1.31507 -0.82530 -2.85171 3.09478 0.95441 -1.07199 2.90170 0.75161 -1.27706 1.15720 -0.99288 -3.02156 -1.04675 2.08213 0.70027 -2.45404 -1.37516 0.77813 2.82084 2.56675 -1.56314 0.47956 2.86022 0.77505 -1.25085 -1.09158 3.10643 1.08054 1.19398 -0.94525 -2.93623 -1.12988 3.01407 1.02309 -1.41529 0.73663 2.78170 2.53618 -1.59508 0.44999 2.88212 0.79451 -1.22918 -1.08009 3.11548 1.09180 1.19004 -0.94631 -2.93804 -1.12259 3.02425 1.03252 3.10075 0.91686 -1.10860 -1.03868 3.06061 1.03515 1.03381 -1.15008 3.10765 3.08294 0.90181 -1.11918 -1.03868 3.06338 1.04239 1.02403 -1.15710 3.10510 3.12596 -0.01788 -0.00281 3.13654 -3.12216 0.02147 0.00734 -3.13222 -0.93460 1.17091 -3.02407 1.14027 -3.03741 -0.94920 -3.13114 -1.02563 1.06258 -1.03103 1.07872 -3.11831 1.09124 -3.08219 -0.99603 3.10731 -1.06612 1.02003 -0.92871 1.17610 -3.01939 1.14720 -3.03117 -0.94348 -3.12475 -1.01994 1.06776 -1.02861 1.08124 -3.11440 1.09026 -3.08307 -0.99552 3.10868 -1.06465 1.02290 -0.00281 -3.14146 3.14100 0.00235 -0.00626 3.13924 3.13329 -0.00440 0.00396 -3.13957 -3.14058 -0.00092 0.00053 -3.13913 3.13821 -0.00145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000008 0.009750 0.002498 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.919195e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 4 5 8 6 9 10 7 11 12 6 22 23 7 24 25 26 27 28 29 13 14 15 30 31 16 32 33 17 34 35 18 36 37 19 38 20 39 40 41 42 43 44 45 46 47 48 49 50 51 21 52 21 53 54 1.9256 1.9217 1.8993 1.4855 1.4842 1.4844 1.4864 1.4845 1.4854 1.5442 1.1055 1.1055 1.5429 1.1059 1.1065 1.1187 1.1072 1.1185 1.1062 1.4186 1.4184 1.5404 1.1058 1.12 1.555 1.1072 1.1059 1.5403 1.1063 1.12 1.5548 1.107 1.1059 1.4133 1.0971 1.4151 1.0966 1.1043 1.105 1.1057 1.1056 1.1053 1.1062 1.1045 1.105 1.1057 1.1053 1.1054 1.1061 1.4153 1.0962 1.4136 1.0961 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 4 4 5 6 6 9 7 7 11 1 1 1 6 6 22 1 1 1 7 7 24 2 2 2 4 4 26 3 3 3 5 5 28 1 1 13 2 2 2 15 15 30 2 2 2 16 16 32 3 3 3 17 17 34 3 3 3 18 18 36 8 8 19 8 8 20 9 9 9 40 40 41 10 10 10 43 43 44 11 11 11 46 46 47 12 12 12 49 49 50 13 13 21 14 14 21 19 19 20 1 1 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 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 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 18 18 19 19 19 20 20 20 21 21 21 5 8 8 9 10 10 11 12 12 6 22 23 22 23 23 7 24 25 24 25 25 4 26 27 26 27 27 5 28 29 28 29 29 13 14 14 15 30 31 30 31 31 16 32 33 32 33 33 17 34 35 34 35 35 18 36 37 36 37 37 19 38 38 20 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 21 52 52 21 53 53 20 54 54 98.3261 98.1548 100.5217 113.0868 114.0181 115.2072 112.814 113.8473 115.1196 112.2155 110.1386 106.0622 109.7841 110.9161 107.5692 112.1902 110.9435 105.9853 109.7831 110.4075 107.364 111.8125 112.4264 107.6353 109.2853 108.925 106.5539 111.9523 112.245 108.0841 109.2511 108.5768 106.5165 123.4748 117.7963 118.7251 113.326 107.2676 112.0496 108.2902 109.4486 106.1131 116.5686 107.2479 108.2145 109.0959 109.1067 106.1078 113.4342 107.2082 111.9819 108.3849 109.4127 106.069 116.4507 107.1727 108.2279 109.0819 109.2505 106.1702 120.6965 120.1412 119.1621 120.7571 119.2625 119.9804 110.0783 112.2579 110.1059 108.2324 108.622 107.4345 111.4434 111.6643 110.0824 108.0025 107.8268 107.6617 110.1555 112.1683 110.1555 108.2111 108.6049 107.4341 111.2485 111.6914 110.1238 108.09 107.8432 107.6915 120.1425 119.8214 120.0359 120.0408 119.8369 120.1219 119.6365 120.1575 120.2059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 9 9 9 10 10 10 6 6 6 10 10 10 6 6 6 9 9 9 11 11 11 12 12 12 7 7 7 12 12 12 7 7 7 11 11 11 1 1 1 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 1 1 14 14 1 1 13 13 2 2 2 30 30 30 31 31 31 2 2 2 32 32 32 33 33 33 3 3 3 34 34 34 35 35 35 3 3 3 36 36 36 37 37 37 8 8 38 38 8 8 39 39 13 13 52 52 14 14 53 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 14 14 14 14 19 19 19 19 20 20 20 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 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 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 6 22 23 6 22 23 7 24 25 7 24 25 13 14 13 14 4 26 27 4 26 27 15 30 31 15 30 31 16 32 33 16 32 33 5 28 29 5 28 29 17 34 35 17 34 35 18 36 37 18 36 37 2 26 27 2 26 27 2 26 27 3 28 29 3 28 29 3 28 29 19 38 19 38 20 39 20 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 21 52 21 52 21 53 21 53 20 54 20 54 19 54 19 75.3703 -47.2585 -163.3726 177.3408 54.7121 -61.402 166.3712 43.1751 -73.0594 66.4094 -56.7867 -173.0212 -59.8945 119.3804 40.2076 -140.5176 -78.766 44.6025 161.6435 147.0629 -89.5685 27.4724 163.7904 44.3227 -71.7473 -62.6048 177.9275 61.8574 68.4477 -54.1174 -168.1964 -64.7276 172.7073 58.6283 -81.0562 42.2368 159.4094 145.3556 -91.3513 25.8213 165.1681 45.5574 -70.387 -61.8591 178.5303 62.5858 68.204 -54.2027 -168.3231 -64.2864 173.307 59.1866 177.6436 52.517 -63.5279 -59.5272 175.3462 59.3013 59.2168 -65.9098 178.0453 176.5489 51.5822 -64.2066 -59.6048 175.4285 59.6396 58.5736 -66.393 177.8181 179.1083 -1.0124 -0.1601 179.7192 -178.8914 1.2224 0.4189 -179.4674 -53.6004 67.0324 -173.3264 65.2799 -174.0873 -54.4461 -179.4617 -58.8288 60.8123 -59.0701 61.8137 -178.6606 62.5272 -176.589 -57.0633 178.0358 -61.0804 58.4453 -53.1903 67.409 -172.9752 65.7465 -173.6542 -54.0384 -179.0147 -58.4154 61.2003 -58.92 61.9587 -178.433 62.4826 -176.6386 -57.0304 178.137 -60.9842 58.6241 -0.1604 -179.9906 179.9591 0.129 -0.3574 179.864 179.5281 -0.2505 0.2257 -179.884 -179.9445 -0.0543 0.0308 -179.8594 179.8087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.1797609999998 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-0.04200 -0.02913 0.01376 -0.06184 -0.03140 0.01037 -0.00328 -0.07034 0.10631 -0.06532 0.07993 -0.07469 -0.00408 0.01065 -0.03657 -0.06006 -0.06615 0.03314 0.04699 -0.03796 0.08786 -0.03671 -0.07743 -0.01761 -0.11524 -0.01180 0.03066 -0.03933 0.09448 -0.08426 -0.09715 0.12989 0.18029 0.31488 0.62622 -0.45008 0.06026 -0.46226 -0.11802 -0.01131 -0.13486 -0.26807 -0.28539 -0.57100 -0.42925 0.24485 0.22550 -0.05065 -0.27167 0.10624 -0.06044 0.05756 0.00844 0.49844 0.43017 -0.23754 -0.21136 0.00452 -0.01038 0.00137 0.01600 0.02175 0.00162 -0.00248 0.00598 0.00928 -0.00226 -0.00443 -0.00096 -0.00686 0.00041 0.00023 -0.00074 0.00032 0.00206 0.00063 0.00085 -0.00002 0.01302 0.00052 0.00050 0.00283 0.00010 0.00009 0.00003 -0.00014 -0.00025 -0.00002 0.00000 -0.00003 0.00002 -0.00080 0.00200 -0.00125 0.00223 -0.00066 0.00155 -0.00001 -0.00047 -0.00003 0.00003 -0.00004 0.00001 0.00116 -0.00002 0.00016 0.00029 -0.00050 0.00055 -0.00411 0.00340 0.00177 -0.00054 -0.00068 -0.00629 -0.00347 -0.00302 0.00068 -0.00383 0.00071 0.00181 0.00073 0.00166 -0.00531 0.01257 -0.00666 0.01814 0.07260 0.00196 0.03199 0.00965 -0.02665 -0.03324 0.01266 -0.00116 0.00634 -0.01456 -0.03903 -0.00664 0.00011 0.00171 -0.08248 -0.00704 0.11253 0.01388 -0.05503 0.02468 -0.04701 -0.05109 -0.01147 0.04630 0.02832 -0.05882 -0.02008 -0.01662 0.00544 -0.01886 0.03775 -0.05849 -0.00935 -0.05986 -0.01882 0.01510 -0.00091 -0.00343 0.00035 -0.00216 -0.00200 -0.00264 0.03862 0.12736 0.19775 -0.07435 0.13455 0.05118 0.00967 -0.18393 -0.01841 0.08155 0.06893 0.01612 -0.47107 0.21500 -0.33401 0.20720 -0.15647 -0.41299 0.03466 -0.57780 0.01138 -0.19796 -0.07873 0.21250 -0.29209 0.01544 0.25696 -0.10565 0.23924 0.00763 0.02902 -0.00475 0.10068 -0.12755 0.01829 0.04429 -0.00860 0.00857 -0.15607 0.02398 -0.24340 0.13203 0.02447 -0.37856 -0.10387 0.26833 -0.19086 -0.74112 -0.03236 -0.20439 0.14127 0.13850 -0.51299 0.17469 -0.40471 -0.35616 0.69066 -0.21439 -0.13939 0.16960 0.04840 -0.17652 0.14535 0.17496 0.28581 -0.16895 0.35160 0.15601 0.38972 -0.18354 0.00262 -0.21859 0.72181 2.13398 0.25298 0.62714 -1.51273 0.84857 -0.96127 0.33895 0.05056 -0.07584 0.26377 -0.37982 0.13222 0.27835 0.21704 -0.41929 0.32103 0.08513 -0.26247 0.06095 0.20246 -0.29007 -0.00354 0.21504 0.23272 0.38636 -0.16907 -0.09948 0.14640 0.50302 0.29747 -0.47432 -2.07184 -2.61862 -1.63212 0.86056 0.65036 -0.06956 -0.09876 -0.33885 0.28652 -0.08996 0.07138 0.03391 -0.38548 -0.00653 -0.38124 0.04778 0.20166 -0.11459 0.06305 -0.37340 0.32798 -0.66464 0.00612 0.20288 0.26323 0.09315 -0.33426 0.26597 0.00824 -0.17166 0.64371 -0.36468 -0.13843 0.48696 -0.17378 0.48998 -0.37551 -0.03584 -0.50598 -0.13397 0.23625 0.24990 -0.36226 -0.49832 -0.95591 -1.65933 1.10663 -0.30407 1.43146 0.18812 0.00120 0.23523 0.90843 0.96131 1.89255 1.49610 -0.94475 -0.88341 0.30516 1.11928 -0.43574 0.24209 -0.24838 -0.09039 -1.73168 -1.22498 0.66007 0.51695 -0.03497 -0.01348 -0.00052 -0.10248 -0.09114 -0.00225 0.03098 -0.06304 -0.08756 0.02083 0.04810 0.03340 0.06941 0.00676 0.00043 -0.00565 0.00634 0.03054 0.01725 0.00355 -0.01424 -0.03282 -0.00248 -0.00470 -0.01931 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 0.2060 -0.8753 -0.4616 1.0108 -128.4226 -128.6603 -145.2863 1.1862 -5.1988 1.7075 5.7004 5.4628 -11.1632 1.1862 -5.1988 1.7075 -18.8464 63.7689 26.8443 -8.5927 -0.4960 -2.0912 -7.9469 14.0422 5.0517 -15.7876 -8786.1451 -4777.6122 -830.1952 -245.7362 195.1325 -299.2308 -33.8502 257.7439 -25.8172 -2293.3714 -1685.4853 -1010.1842 28.1716 29.7207 -94.3357 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.1797609999998 AuxInfo=1/0/N:15,16,17,18,9,10,11,12,21,19,20,13,14,6,7,4,5,8,2,3,1/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(14,15)(16,17)(19,20)/CRV:9.3,10.3,11.3,12.3,13.3,18.3/rA:54PNNCCCCC3CCCCC3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s3s5;s1;s2;s2;s3;s3;s8;s8;s9;s10;s11;s12;s13;s14;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2578960 0.1460983 0.1003017 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= 268 268 268 268 268 MxSgAt= 54 MxSgA2= 54. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 94067 LenC2= 16161 LenP2D= 47770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.13D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 266 266 266 266 266 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1154.65147081763 -1154.81326617667 -0.161795359044 -1155.17419528134 -0.360929104675 -1155.17514094253 -0.000945661186 -1155.18459254632 -0.009451603788 -1155.18497571047 -0.000383164150 -1155.18500638497 -0.000030674506 -1155.18501574275 -0.000009357780 -1155.18509115763 -0.000075414874 -1155.18509580113 -0.000004643503 -1155.18509510560 0.000000695534 -1155.18509597839 -0.000000872798 -1155.18509598965 -0.000000011253 -1155.18509599000 -0.000000000348 -1155.18509599008 -0.000000000088 -1155.18509599009 -0.000000000003 -1155.18509599 16 1.150181943368e+03 -6.335149236214e+03 2.212487548545e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264034 IEndB= 264034 NGot= 402653184 MDV= 402486731 LenX= 402486731 LenY= 402405634 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. 8.10606856e-02 -3.44383236e-01 -1.81593006e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 15 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005419137 -0.004829726 -0.011219184 -0.001875020 -0.000337588 -0.013331829 0.000731064 -0.001538955 -0.013102664 -0.007178420 0.003123003 0.004008603 0.007989854 0.009243856 0.003181810 0.009957195 -0.004391741 0.008861109 -0.009948134 -0.003499369 0.008862945 0.008152614 -0.024860288 -0.003430659 -0.007609403 0.000137669 0.007616383 0.000416133 -0.000772215 0.014135977 0.004178345 0.007731503 0.006102951 -0.001082967 0.003033380 0.013642445 -0.010165520 -0.002207857 0.008226852 0.004999465 0.009984214 -0.004502671 0.001381139 0.001660046 0.002228353 0.001584866 -0.000723105 -0.004058945 0.000626506 -0.001666078 0.002423104 -0.001431067 -0.001328984 -0.003965981 -0.007045422 -0.000344285 0.006103927 0.004982443 0.006603287 -0.003810872 -0.004355009 0.009862698 0.003743036 -0.000967127 -0.002558691 -0.001249881 -0.003462091 -0.000304854 -0.003115892 -0.002048068 0.001081558 -0.001271697 0.002224990 0.002312703 -0.003696890 -0.002066942 0.001798998 -0.001496048 0.000860481 0.003702657 0.001085027 0.002155880 0.000413075 -0.001376731 0.003201013 -0.003413018 0.002058017 0.002901755 -0.005306765 0.000654429 0.000392201 -0.000014581 -0.003111461 0.001927234 0.002287907 -0.001396761 -0.003723858 -0.001019617 -0.002535570 -0.005591827 0.000930932 0.000537385 -0.000158418 -0.000840728 -0.002869938 0.000830733 -0.003153484 -0.000830720 0.001397191 0.002988313 -0.003171308 0.000994557 -0.002374260 0.000047404 0.002334276 -0.003386786 -0.003137289 -0.003788194 0.000476011 0.002114308 0.004981118 -0.003964899 -0.000926334 0.004711844 0.005941642 -0.001780609 -0.006017724 -0.000460476 -0.003524442 0.004320898 0.003703914 -0.002469925 0.003196877 -0.006179710 0.000858268 0.002514167 0.003302885 0.001605982 -0.006013514 -0.002014961 -0.000509723 0.002213410 -0.007489630 -0.000175146 0.002899915 0.004271894 -0.004396606 0.000607751 -0.006233517 -0.001263056 -0.006856627 0.000960240 0.000625925 -0.004013502 0.000310579 0.003676891 0.002281948 0.004550673 -0.002172289 -0.001968147 0.004802526 0.001499993 0.024860288 0.005012491 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1155.19568393217 -1155.19570089805 -0.000016965878 -1155.19570055259 0.000000345462 -1155.19570105591 -0.000000503320 -1155.19570106329 -0.000000007378 -1155.19570106736 -0.000000004075 -1155.19570106751 -0.000000000146 -1155.19570106754 -0.000000000033 -1155.19570107 8 1.149667244689e+03 -6.319930673569e+03 2.205225952978e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264034 IEndB= 264034 NGot= 402653184 MDV= 402486731 LenX= 402486731 LenY= 402405634 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.326089 -13.977564 -13.976361 -9.915239 -9.912363 -9.911982 -9.911331 -9.911231 -9.910632 -9.909371 -9.907075 -9.906626 -9.906131 -9.905684 -9.904576 -9.889484 -9.888732 -9.878893 -9.878411 -9.877772 -9.876984 -6.303639 -4.521121 -4.520436 -4.514206 -0.825899 -0.824524 -0.772956 -0.701734 -0.680431 -0.677383 -0.676538 -0.673051 -0.671904 -0.639806 -0.626536 -0.576594 -0.565110 -0.564158 -0.547380 -0.543434 -0.536561 -0.492999 -0.489553 -0.483852 -0.451452 -0.429380 -0.425503 -0.418592 -0.416018 -0.400730 -0.398427 -0.396604 -0.393492 -0.380545 -0.377531 -0.371597 -0.362155 -0.361059 -0.352217 -0.347968 -0.343986 -0.337304 -0.328424 -0.327780 -0.325838 -0.321843 -0.319562 -0.315994 -0.307731 -0.304177 -0.300593 -0.299123 -0.297391 -0.291684 -0.289462 -0.283096 -0.279906 -0.268646 -0.265712 -0.225359 -0.222118 -0.192871 -0.150304 -0.148960 -0.044136 -0.037243 0.031552 0.041624 0.070808 0.077922 0.082489 0.088450 0.093367 0.098027 0.101115 0.103199 0.107013 0.109088 0.117235 0.122502 0.125114 0.130541 0.132701 0.135982 0.138942 0.139658 0.142174 0.145354 0.153695 0.156280 0.158258 0.161239 0.164159 0.165667 0.166540 0.170544 0.172503 0.176976 0.178621 0.187770 0.190583 0.192543 0.195807 0.199778 0.202853 0.206415 0.210057 0.214934 0.218843 0.224574 0.226985 0.228361 0.234230 0.237276 0.241232 0.245502 0.248316 0.258675 0.262651 0.266943 0.270013 0.277397 0.280252 0.289399 0.297182 0.299839 0.308928 0.314257 0.318922 0.320370 0.323845 0.330868 0.334854 0.343622 0.346523 0.351998 0.353854 0.359712 0.365604 0.367045 0.373446 0.381496 0.387078 0.389963 0.393640 0.404807 0.407005 0.408703 0.414193 0.420772 0.428713 0.431467 0.433368 0.441237 0.445242 0.454370 0.463952 0.470582 0.472336 0.482230 0.489692 0.493127 0.505158 0.512960 0.517096 0.529694 0.540218 0.555138 0.566113 0.593259 0.601531 0.615685 0.618821 0.633816 0.652212 0.664321 0.680030 0.729766 0.746234 0.758911 0.781963 0.802958 0.826843 0.843944 0.849634 0.866592 0.882362 0.893493 0.909774 0.915161 0.916093 0.923741 0.925272 0.933649 0.955235 0.963602 0.976921 0.978800 0.983930 0.994501 0.998868 1.030840 1.035623 1.041137 1.043197 1.066800 1.070324 1.072456 1.078937 1.089874 1.091872 1.101674 1.104777 1.111899 1.120284 1.125827 1.133585 1.144206 1.154025 1.161877 1.166154 1.180157 1.185255 1.200507 1.210631 1.251264 1.280475 1.282269 1.307370 1.323916 1.347903 1.373663 1.382752 1.442254 1.465509 1.489484 1.521857 1.543636 4.746693 4.826774 4.896071 6.563845 22.317647 22.491303 22.498541 22.549770 22.552002 22.561986 22.563264 22.574233 22.582022 22.640427 22.642701 22.648887 22.649989 22.651662 22.674715 22.677269 22.683638 22.779240 31.545229 31.547319 166.976844 106.130557 22.049676 22.049692 15.958752 15.959360 15.958555 15.959208 15.959214 15.959379 15.955791 15.956134 15.955793 15.956135 15.955148 15.955362 15.956348 15.956480 15.957488 15.957106 15.957109 15.957471 15.597457 14.661240 14.663086 14.672773 1.714177 1.713129 1.484713 1.425622 1.403788 1.400614 1.401931 1.594367 1.577635 1.498211 1.491352 1.552621 1.350118 1.361013 1.399766 1.451238 1.482926 1.436777 1.384285 1.323881 1.155787 1.036808 1.066287 1.065105 1.079021 1.095316 1.159699 1.260989 1.154735 1.042064 1.119604 1.177044 1.055956 1.055028 1.179434 1.197361 1.222823 1.100589 1.143657 1.153601 1.141481 1.046350 1.168426 1.211603 1.138966 1.140512 1.307769 1.235131 1.166316 1.220006 1.220975 1.228774 1.241048 1.480069 1.484744 1.132896 1.221175 1.560406 1.723005 1.739586 1.390922 1.380871 1.505520 1.474393 1.743764 1.104685 1.121671 1.092539 1.494284 1.114170 1.089089 1.110339 1.089431 1.174359 1.191210 1.375145 1.137852 1.409566 1.255088 1.243660 1.177905 1.299774 1.149907 1.273096 1.295162 1.267076 1.033751 1.200366 1.113061 1.088742 1.157429 1.073967 1.109408 1.048473 0.993580 1.226366 1.068019 1.304137 1.210744 1.360268 1.134905 1.315574 1.234336 1.331106 1.382099 1.239814 1.218632 1.379228 1.169399 1.206966 1.256933 1.402600 1.317890 1.359285 1.304247 1.317057 1.264401 1.434573 1.298477 1.342409 1.410759 1.400349 1.592459 1.604254 1.559585 1.329003 1.464004 1.425904 1.712455 1.427184 1.771227 1.622892 1.849299 1.713639 1.630326 2.163409 1.583443 1.929001 2.077984 1.819862 1.855842 1.969684 2.376535 1.891419 1.986938 2.065939 2.179678 1.826250 2.273761 2.304696 2.021658 2.276500 2.106170 2.165333 2.168786 2.104885 2.071302 2.092853 2.039933 1.827799 1.851819 1.972907 1.942321 1.889521 2.231490 1.955719 2.069552 2.099457 2.895104 2.423176 2.088430 2.006063 2.076392 2.492068 2.607147 2.320807 2.449500 2.400785 2.521485 2.642237 2.562098 2.754017 2.801385 2.903494 2.927345 2.934626 2.889273 2.843658 2.853435 2.946640 3.003436 3.002796 2.976435 2.921715 2.964528 2.950916 2.857592 2.947805 2.927310 2.951736 2.846829 2.623096 2.603998 2.589516 2.624898 2.623235 2.622832 2.554572 2.569483 2.612950 2.691965 2.642158 2.659474 2.597215 2.642583 2.617393 2.655661 2.640388 2.642977 2.668750 2.648578 2.715406 2.735850 2.790548 2.845810 2.709736 2.916799 2.726396 2.732573 2.968504 3.084534 3.145968 3.814038 3.509498 11.502620 11.486462 11.487778 25.584096 57.406909 57.404620 57.403864 57.407279 57.406714 57.407901 57.408056 57.411685 57.410575 57.379240 57.378610 57.388079 57.384505 57.386794 57.394561 57.386355 57.384627 57.381426 80.071684 80.071608 431.664499 1.149667244689D+03 PT13726S 2018-03-13T15:02:25.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 0.74241 1.22701 0.95833 1.02286 0.97953 0.83983 1.82614 1.82585 1.83808 0.16714 0.16715 0.16412 0.51183 0.50993 0.65285 0.19340 0.12115 0.66135 1.15951 0.83078 0.83831 0.76384 0.89976 0.89096 1.18722 0.07498 0.04419 0.39804 1.15951 0.83078 0.83838 0.76400 0.90077 0.92105 1.15530 0.06780 0.08372 0.37142 1.17430 0.81413 0.70953 0.78111 0.85236 0.90447 0.90865 0.15243 0.19401 0.23909 1.17428 0.81414 0.70916 0.78583 0.87661 0.89029 0.90485 0.11595 0.24184 0.23856 1.17437 0.81418 0.73216 0.62348 0.80812 0.91665 0.89266 0.05220 0.14474 0.16258 1.17436 0.81418 0.72986 0.64018 0.86069 0.88760 0.87125 0.05300 0.17580 0.14339 1.17438 0.81396 0.73874 0.59057 0.86040 0.91141 0.83262 0.08418 0.03331 0.09351 1.17434 0.81423 0.73294 0.61511 0.87258 0.84781 0.90364 0.08273 0.11870 0.13823 1.17435 0.81424 0.73291 0.61657 0.91603 0.81740 0.88912 0.19810 0.10287 0.11797 1.17434 0.81423 0.73297 0.61573 0.92080 0.79854 0.90494 0.16305 0.04859 0.12399 1.17435 0.81423 0.73288 0.61687 0.79212 0.93628 0.89390 0.08184 0.21094 0.12460 1.17435 0.81403 0.75258 0.54054 0.85724 0.94065 0.83326 0.12372 0.08616 0.15063 1.17436 0.81405 0.75386 0.51955 0.86280 0.91626 0.84917 0.24227 -0.04838 0.22733 1.17422 0.81433 0.72768 0.67127 0.90207 0.92057 0.89912 0.18142 0.22898 0.18779 1.17421 0.81439 0.72704 0.66681 0.92164 0.91863 0.88783 0.22642 0.22611 0.13708 1.17422 0.81433 0.72763 0.67143 0.91849 0.91603 0.88723 0.22043 0.21171 0.16660 1.17421 0.81439 0.72699 0.66700 0.91653 0.92199 0.88979 0.21435 0.22786 0.14647 1.17439 0.81408 0.75540 0.51617 0.85785 0.92189 0.83941 0.20472 -0.03203 0.20713 1.17440 0.81412 0.75667 0.50539 0.84875 0.93573 0.83346 0.11165 0.11070 0.13993 1.17438 0.81415 0.75560 0.51623 0.85056 0.93823 0.83404 0.11113 0.11525 0.13093 0.50570 0.22700 0.51087 0.23886 0.50568 0.23537 0.51049 0.24581 0.51306 0.28333 0.51436 0.27779 0.51325 0.27711 0.51366 0.25197 0.51516 0.28632 0.51612 0.29821 0.51446 0.27030 0.51504 0.27302 0.51568 0.28525 0.51598 0.29846 0.51430 0.26952 0.51515 0.27351 0.51842 0.22869 0.51883 0.23790 0.51001 0.25301 0.51672 0.26929 0.51437 0.27335 0.51652 0.25265 0.51533 0.26415 0.51277 0.26656 0.51018 0.25411 0.51663 0.26835 0.51437 0.27343 0.51630 0.25035 0.51544 0.26523 0.51270 0.26627 0.52014 0.24886 0.52007 0.24938 0.51967 0.24863 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 P N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.591042 -0.087591 -0.092740 -0.730074 -0.751521 -0.321142 -0.350306 -0.133085 -0.300303 -0.379564 -0.297194 -0.378016 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37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 P N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.553536 -0.083541 -0.082466 -0.701866 -0.709243 -0.332113 -0.330910 -0.143214 -0.304604 -0.383672 -0.305166 -0.386132 -0.219967 -0.333704 -0.700477 -0.689465 -0.702547 -0.689673 -0.255219 -0.215736 -0.234489 0.250590 0.251958 0.239446 0.241891 0.194683 0.216678 0.195533 0.229854 0.205729 0.181084 0.213037 0.218761 0.202306 0.181847 0.215676 0.217962 0.234920 0.248246 0.229837 0.213368 0.210652 0.224450 0.220165 0.214852 0.228197 0.215029 0.210256 0.228171 0.218417 0.214449 0.227225 0.227066 0.228333 0.00000 -6.96076750e-02 -1.54646617e-01 4.61811172e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1769 -0.3931 0.1174 0.4468 -131.7845 -130.9800 -140.7256 -3.7576 -2.6264 0.9908 2.7122 3.5167 -6.2289 -3.7576 -2.6264 0.9908 -3.1862 62.4072 47.8684 -30.2636 -0.0607 10.7508 -15.9174 28.9526 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-0.000008885 0.000005002 -0.000003864 0.000010887 0.000021158 0.000003358 -0.000003406 -0.000008731 0.000001895 0.000001563 0.000005199 -0.000007717 -0.000000436 0.000001895 -0.000012975 -0.000001575 0.000007210 0.000012614 0.000013274 -0.000017921 0.000004970 -0.000000446 -0.000006754 0.000003110 0.000005196 0.000004295 0.000006271 -0.000003279 -0.000006793 0.000000356 -0.000003162 0.000005553 0.000003678 -0.000001673 0.000009267 0.000005349 -0.000011101 0.000001181 -0.000005690 0.000001237 0.000003037 0.000000158 0.000001086 0.000001435 -0.000000416 -0.000005671 -0.000006016 -0.000004090 -0.000001087 -0.000002096 -0.000002297 0.000001328 -0.000003396 -0.000009003 -0.000003891 0.000001107 -0.000009813 -0.000002691 -0.000000365 -0.000000073 0.000008219 0.000007774 -0.000002082 -0.000000733 0.000007065 0.000001988 0.000000511 0.000004128 -0.000011618 0.000000478 0.000011607 0.000002884 0.000002553 -0.000000188 0.000001849 -0.000000754 -0.000002954 -0.000001769 0.000003073 -0.000005966 -0.000003831 -0.000004696 -0.000007052 -0.000000732 0.000007320 -0.000007312 -0.000001792 0.000003639 -0.000010895 -0.000009060 0.000002947 -0.000005024 -0.000012610 0.000010902 -0.000014335 0.000001169 0.000001342 -0.000003703 0.000000707 -0.000003563 0.000002322 0.000002552 0.000000392 0.000007946 0.000001885 -0.000002764 0.000006440 275.1797609999998 AuxInfo=1/0/N:15,16,17,18,9,10,11,12,21,19,20,13,14,6,7,4,5,8,2,3,1/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(14,15)(16,17)(19,20)/CRV:9.3,10.3,11.3,12.3,13.3,18.3/rA:54PNNCCCCC3CCCCC3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s3s5;s1;s2;s2;s3;s3;s8;s8;s9;s10;s11;s12;s13;s14;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000273265 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C18H33N2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 275.1797609999998 0 1 AuxInfo=1/0/N:15,16,17,18,9,10,11,12,21,19,20,13,14,6,7,4,5,8,2,3,1/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(14,15)(16,17)(19,20)/CRV:9.3,10.3,11.3,12.3,13.3,18.3/rA:54PNNCCCCC3CCCCC3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s3s5;s1;s2;s2;s3;s3;s8;s8;s9;s10;s11;s12;s13;s14;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2895.inp" -scrdir="/scratch/" chk=000273265-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 000273265 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 31 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000290 0.000064 0.074001 0.023603 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.197799e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1809.8417809341 284 648 284 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C18H33N2P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.1797609999998 AuxInfo=1/0/N:15,16,17,18,9,10,11,12,21,19,20,13,14,6,7,4,5,8,2,3,1/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(14,15)(16,17)(19,20)/CRV:9.3,10.3,11.3,12.3,13.3,18.3/rA:54PNNCCCCC3CCCCC3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s3s5;s1;s2;s2;s3;s3;s8;s8;s9;s10;s11;s12;s13;s14;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2578960 0.1460983 0.1003017 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= 19306 NPrTT= 94067 LenC2= 16161 LenP2D= 47770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.13D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 266 266 266 266 266 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1154.67764891340 -1154.82562582883 -0.147976915429 -1155.18094114352 -0.355315314692 -1155.18330709688 -0.002365953358 -1155.19477999991 -0.011472903030 -1155.19536617233 -0.000586172419 -1155.19542514560 -0.000058973264 -1155.19543258900 -0.000007443405 -1155.19563950938 -0.000206920381 -1155.19564266091 -0.000003151530 -1155.19564158502 0.000001075893 -1155.19564295613 -0.000001371116 -1155.19564298113 -0.000000024995 -1155.19564298171 -0.000000000585 -1155.19564298178 -0.000000000068 -1155.19564298177 0.000000000015 -1155.19564298 16 1.149667390850e+03 -6.319930658964e+03 2.205225844198e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264514 IEndB= 264514 NGot= 402653184 MDV= 402486251 LenX= 402486251 LenY= 402405154 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652356 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 3.24D+02 5.56D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 5.31D+01 1.25D+00. 162 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 2.89D-01 6.86D-02. 162 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 5.22D-05 5.95D-04. 70 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 3.66D-09 5.74D-06. 3 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 2.19D-13 4.99D-08. 1 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 3.86D-16 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 722 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.539 -20.681 269.952 -5.668 -0.910 193.281 349.282 -40.537 429.674 -16.794 -9.668 383.876 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8248S 2018-03-13T15:37:17.000+01:00 -76.32610 -13.97754 -13.97637 -9.91523 -9.91235 -9.91198 -9.91133 -9.91123 -9.91063 -9.90938 -9.90708 -9.90663 -9.90614 -9.90569 -9.90459 -9.88948 -9.88872 -9.87889 -9.87841 -9.87778 -9.87698 -6.30365 -4.52113 -4.52045 -4.51422 -0.82589 -0.82452 -0.77296 -0.70173 -0.68043 -0.67738 -0.67654 -0.67305 -0.67191 -0.63980 -0.62653 -0.57659 -0.56511 -0.56416 -0.54738 -0.54344 -0.53656 -0.49300 -0.48955 -0.48385 -0.45145 -0.42938 -0.42550 -0.41859 -0.41601 -0.40073 -0.39843 -0.39661 -0.39349 -0.38054 -0.37753 -0.37160 -0.36216 -0.36106 -0.35221 -0.34797 -0.34399 -0.33730 -0.32842 -0.32778 -0.32584 -0.32185 -0.31956 -0.31599 -0.30773 -0.30418 -0.30060 -0.29913 -0.29739 -0.29168 -0.28946 -0.28310 -0.27991 -0.26864 -0.26571 -0.22536 -0.22212 -0.19287 -0.15030 -0.14896 -0.04414 -0.03725 0.03152 0.04162 0.07081 0.07792 0.08249 0.08845 0.09337 0.09803 0.10112 0.10320 0.10701 0.10909 0.11724 0.12251 0.12512 0.13054 0.13269 0.13598 0.13894 0.13966 0.14218 0.14535 0.15369 0.15628 0.15826 0.16124 0.16416 0.16567 0.16654 0.17054 0.17250 0.17698 0.17862 0.18777 0.19058 0.19255 0.19581 0.19978 0.20285 0.20641 0.21005 0.21493 0.21884 0.22457 0.22698 0.22836 0.23423 0.23727 0.24124 0.24551 0.24832 0.25867 0.26265 0.26694 0.27001 0.27739 0.28024 0.28936 0.29716 0.29984 0.30894 0.31426 0.31892 0.32037 0.32385 0.33088 0.33484 0.34361 0.34651 0.35200 0.35387 0.35970 0.36562 0.36704 0.37345 0.38147 0.38708 0.38995 0.39363 0.40478 0.40700 0.40869 0.41417 0.42077 0.42872 0.43148 0.43337 0.44125 0.44524 0.45436 0.46396 0.47058 0.47234 0.48223 0.48968 0.49313 0.50514 0.51296 0.51710 0.52968 0.54022 0.55513 0.56611 0.59327 0.60153 0.61571 0.61883 0.63381 0.65223 0.66432 0.68001 0.72977 0.74624 0.75893 0.78199 0.80297 0.82685 0.84394 0.84963 0.86663 0.88234 0.89349 0.90978 0.91516 0.91610 0.92377 0.92526 0.93364 0.95524 0.96359 0.97692 0.97880 0.98393 0.99450 0.99887 1.03084 1.03562 1.04115 1.04319 1.06681 1.07033 1.07246 1.07894 1.08988 1.09187 1.10167 1.10478 1.11190 1.12028 1.12582 1.13358 1.14421 1.15402 1.16188 1.16616 1.18015 1.18525 1.20051 1.21063 1.25126 1.28045 1.28227 1.30737 1.32393 1.34790 1.37366 1.38276 1.44226 1.46551 1.48948 1.52185 1.54363 4.74668 4.82675 4.89607 6.56383 22.31764 22.49131 22.49854 22.54976 22.55199 22.56199 22.56326 22.57424 22.58203 22.64043 22.64270 22.64889 22.64999 22.65166 22.67471 22.67727 22.68364 22.77923 31.54524 31.54732 166.97683 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 P N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.553759 -0.083425 -0.082469 -0.701735 -0.709329 -0.332106 -0.330905 -0.143403 -0.304687 -0.383494 -0.305219 -0.386188 -0.219897 -0.333722 -0.700563 -0.689486 -0.702505 -0.689610 -0.255219 -0.215699 -0.234513 0.250549 0.251915 0.239455 0.241886 0.194655 0.216648 0.195529 0.229887 0.205724 0.181053 0.212991 0.218707 0.202315 0.181855 0.215693 0.217967 0.234916 0.248247 0.229851 0.213378 0.210677 0.224427 0.220147 0.214846 0.228188 0.215022 0.210247 0.228162 0.218405 0.214442 0.227228 0.227053 0.228348 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 P N N C C C C C C C C C C C C C C C C C C 0.553759 -0.083425 -0.082469 -0.199271 -0.227989 0.079198 0.094511 -0.143403 0.082090 0.048204 0.078951 0.047472 0.015019 -0.085475 -0.046658 -0.030066 -0.049047 -0.028600 -0.027991 0.011354 -0.006165 0.00000 -7.99524635e-02 -1.49715683e-01 4.48575656e-02 2.52539267e+02 -2.06809160e+01 2.69951625e+02 -5.66768753e+00 -9.10052546e-01 1.93281479e+02 -4.9489 -1.4170 -0.0009 -0.0005 0.0017 10.1081 17.2701 24.7956 26.4565 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0166 24.3525 25.9498 26.8001 30.0805 35.0669 48.0498 50.3721 70.2120 72.4560 92.0223 100.0202 138.2672 150.7011 159.4299 180.6757 183.7950 204.0483 215.0283 219.8584 231.9211 258.1567 271.0427 278.2651 286.7443 290.7504 315.4858 350.9316 390.3818 396.3360 399.4079 411.7017 474.7080 481.7106 488.9338 491.5143 501.7874 613.8334 669.9417 683.0036 695.9217 703.4608 734.1173 744.9820 755.2163 760.7860 762.3314 768.8626 772.1101 802.5449 803.8903 857.5084 892.2181 893.6915 925.9623 948.4241 967.4617 976.5599 978.8840 979.9572 988.2488 996.8199 1018.5637 1020.6694 1025.9500 1055.3850 1058.0761 1069.6842 1071.2345 1076.0781 1079.2814 1080.1585 1081.0792 1106.0461 1109.0326 1133.6353 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