Gaussian 09 GINC-KIMIK2075 CBGUSER 000186848 EM64L-G09RevD.01 13-Oct-2017 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 326.28489999999977 1 1 AuxInfo=1/0/N:27,22,21,25,26,20,19,18,17,16,15,14,13,12,23,24,11,10,9,8,7,5,3,4,6,2,1/E:(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:45NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s5s7;s6;s6;s1s4;s3;s5;s9s12;s10s13;s7;s8;s9;s10;s18s19;s16;s17s21;s1;s1;s23;s24;s25s26;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21494.inp" -scrdir="/scratch/" chk=000186848.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 000186848 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 11 23 24 3 5 6 4 12 7 11 8 13 9 10 8 16 17 14 18 15 19 28 29 14 30 15 31 32 33 21 34 22 35 20 36 20 37 38 22 39 40 25 41 26 42 27 43 27 44 45 1.5137 1.3744 1.3793 1.4423 1.4075 1.4448 1.3926 1.4575 1.44 1.4967 1.4424 1.4425 1.4274 1.4191 1.4187 1.4309 1.4301 1.4528 1.3967 1.4427 1.4146 1.1239 1.1178 1.3536 1.0874 1.361 1.0939 1.0937 1.0932 1.3747 1.0901 1.3734 1.0948 1.4051 1.0917 1.3878 1.0923 1.0921 1.4207 1.092 1.0912 1.399 1.109 1.3943 1.1022 1.3967 1.0987 1.402 1.0983 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 23 3 3 5 2 2 4 3 3 7 2 2 8 2 2 9 4 4 8 5 5 7 6 6 14 6 6 15 1 1 1 4 4 28 3 3 14 5 5 15 9 9 12 10 10 13 7 7 21 8 8 22 9 9 20 10 10 20 18 18 19 16 16 22 17 17 21 1 1 25 1 1 26 23 23 27 24 24 27 25 25 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 23 24 24 5 6 6 4 12 12 7 11 11 8 13 13 9 10 10 8 16 16 7 17 17 14 18 18 15 19 19 4 28 29 28 29 29 14 30 30 15 31 31 12 32 32 13 33 33 21 34 34 22 35 35 20 36 36 20 37 37 19 38 38 22 39 39 21 40 40 25 41 41 26 42 42 27 43 43 27 44 44 26 45 45 120.3342 119.583 120.0826 120.5429 119.7519 119.7052 119.6958 117.8145 122.4892 120.6716 120.4451 118.87 119.6309 119.0536 121.3156 120.5785 120.1561 119.2654 119.6969 121.747 118.5559 119.7347 121.2842 118.9802 118.2692 119.8825 121.8468 118.7025 119.5702 121.7271 110.9207 107.5554 109.3171 111.6113 111.098 106.1572 121.9999 118.1256 119.8566 121.49 118.1371 120.3722 121.5814 117.293 121.125 120.8923 118.1252 120.9824 121.1646 119.292 119.5098 121.2529 118.5987 120.1479 120.3661 120.3271 119.3066 120.4425 119.4389 120.1185 120.4734 119.4091 120.1174 120.2465 120.8471 118.9052 119.7962 120.9963 119.2047 120.4194 118.305 121.275 120.5335 118.4133 121.053 120.0696 119.2029 120.7274 119.9314 119.5558 120.5128 118.9634 120.6297 120.4069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 23 23 23 24 24 24 11 11 24 24 11 11 23 23 5 5 6 6 3 3 6 6 3 3 5 5 2 2 12 12 2 2 4 4 3 3 11 11 3 3 3 7 7 7 2 2 13 13 2 2 8 8 2 2 10 10 2 2 9 9 4 4 16 16 4 4 8 8 5 5 7 7 6 6 18 18 6 6 14 14 6 6 19 19 6 6 15 15 3 3 30 30 5 5 31 31 7 7 34 34 8 8 35 35 9 9 36 36 10 10 37 37 16 16 39 39 1 1 41 41 1 1 42 42 23 23 43 43 24 24 44 44 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 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 11 11 11 11 11 11 23 23 23 23 24 24 24 24 3 3 3 3 5 5 5 5 6 6 6 6 4 4 4 4 12 12 12 12 7 7 7 7 11 11 11 11 11 11 8 8 8 8 13 13 13 13 9 9 9 9 10 10 10 10 8 8 8 8 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 14 14 14 14 15 15 15 15 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 28 29 4 28 29 25 41 25 41 26 42 26 42 4 12 4 12 8 13 8 13 9 10 9 10 7 11 7 11 14 30 14 30 8 16 8 16 1 28 29 1 28 29 7 17 7 17 15 31 15 31 14 18 14 18 15 19 15 19 5 17 5 17 21 34 21 34 22 35 22 35 12 32 12 32 20 36 20 36 13 33 13 33 20 37 20 37 9 32 9 32 10 33 10 33 22 39 22 39 21 40 21 40 19 38 19 38 18 38 18 38 17 40 17 40 27 43 27 43 27 44 27 44 26 45 26 45 25 45 25 45 -40.2659 82.0443 -163.1102 139.9067 -97.7832 17.0623 -179.713 0.5892 0.1135 -179.5843 179.7586 -0.1187 -0.0693 -179.9466 0.8365 -179.4172 -179.2421 0.5041 0.1266 -179.8784 -179.7948 0.2002 -0.1929 179.8715 179.7291 -0.2065 -1.8647 179.4783 178.4014 -0.2556 -0.2014 178.2532 179.5372 -2.0081 1.9392 -178.2122 -179.383 0.4657 -83.1577 156.9234 38.6507 98.1614 -21.7575 -140.0302 -0.0511 179.5987 179.954 -0.3962 -0.1387 -179.834 179.8562 0.1609 -0.4155 -179.972 179.5207 -0.0358 0.142 179.9924 -179.7945 0.0559 -0.956 179.3861 179.1905 -0.4674 -179.5835 2.5344 0.2668 -177.6152 -179.5359 0.1933 0.1165 179.8458 0.7345 -178.9841 -179.7182 0.5632 -0.0292 179.8236 -179.5693 0.2835 -0.0785 179.8026 -179.9255 -0.0444 -0.0115 -179.9082 179.8343 -0.0625 -0.426 179.2818 -178.8546 0.8532 0.0765 -179.8011 179.7651 -0.1125 0.292 -179.2985 178.1696 -1.421 0.4435 179.8355 -179.2816 0.1104 0.0749 179.9229 -179.7794 0.0687 -0.0542 -179.9012 179.8419 -0.0051 -0.6508 179.9463 178.9477 -0.4553 -0.1463 179.9869 179.5424 -0.3244 0.0573 179.9819 179.9313 -0.1441 0.1325 -179.8493 179.9973 0.0154 -0.0887 179.8932 179.9874 -0.0307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 19701 NPrTT= 102096 LenC2= 17081 LenP2D= 54000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.52D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00661 0.01359 0.01418 0.01450 0.01530 0.01618 0.01652 0.01669 0.01684 0.01707 0.01727 0.01745 0.01763 0.01846 0.01862 0.01944 0.01956 0.01962 0.01976 0.01987 0.02008 0.02025 0.02052 0.02057 0.02067 0.02076 0.02080 0.02098 0.02109 0.02111 0.02116 0.02119 0.02137 0.02158 0.02162 0.02167 0.02207 0.02247 0.02266 0.04935 0.06182 0.09810 0.13451 0.14159 0.15792 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16020 0.16028 0.16087 0.16126 0.16199 0.21554 0.21981 0.22009 0.22094 0.22249 0.22475 0.22577 0.22783 0.22890 0.23534 0.24423 0.24495 0.24696 0.24817 0.24981 0.24994 0.25164 0.26408 0.29299 0.30434 0.31368 0.31860 0.32816 0.33191 0.33526 0.33825 0.33888 0.33929 0.34064 0.34310 0.34394 0.34446 0.34517 0.34554 0.34569 0.34586 0.34624 0.34683 0.34770 0.35141 0.36008 0.36549 0.36896 0.37809 0.38312 0.38642 0.38893 0.39179 0.39799 0.40481 0.40980 0.41928 0.42141 0.42257 0.42585 0.43304 0.44474 0.45209 0.45581 0.45844 0.46533 0.47260 0.48176 0.48239 0.48902 0.49935 0.50661 0.52203 0.52573 RFO step: Lambda=-1.92781163D-07. 1 2 3 0.00158445 0.00000138 0.00000000 0.00000062 0.00000014 0.00000014 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 2.93536 2.58777 2.59696 2.75335 2.71500 2.72492 2.68969 2.74634 2.73494 2.83877 2.74907 2.72426 2.72249 2.72163 2.73969 2.71757 2.70731 2.72933 2.67969 2.71667 2.69379 2.08326 2.08053 2.60918 2.06915 2.61908 2.06357 2.07132 2.07054 2.63770 2.07006 2.63886 2.06438 2.67180 2.07082 2.65820 2.07044 2.06785 2.69369 2.06904 2.06804 2.65557 2.06400 2.64699 2.06529 2.66902 2.06411 2.67676 2.06441 2.06677 2.10818 2.06218 2.11282 2.10016 2.08945 2.09352 2.08852 2.05542 2.13922 2.10729 2.09403 2.08086 2.09133 2.06561 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YES YES YES -2.849757e-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 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 11 23 24 3 5 6 4 12 7 11 8 13 9 10 8 16 17 14 18 15 19 28 29 14 30 15 31 32 33 21 34 22 35 20 36 20 37 38 22 39 40 25 41 26 42 27 43 27 44 45 1.5533 1.3694 1.3743 1.457 1.4367 1.442 1.4233 1.4533 1.4473 1.5022 1.4547 1.4416 1.4407 1.4402 1.4498 1.4381 1.4326 1.4443 1.418 1.4376 1.4255 1.1024 1.101 1.3807 1.0949 1.386 1.092 1.0961 1.0957 1.3958 1.0954 1.3964 1.0924 1.4139 1.0958 1.4067 1.0956 1.0943 1.4254 1.0949 1.0944 1.4053 1.0922 1.4007 1.0929 1.4124 1.0923 1.4165 1.0924 1.0937 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 23 3 3 5 2 2 4 3 3 7 2 2 8 2 2 9 4 4 8 5 5 7 6 6 14 6 6 15 1 1 1 4 4 28 3 3 14 5 5 15 9 9 12 10 10 13 7 7 21 8 8 22 9 9 20 10 10 20 18 18 19 16 16 22 17 17 21 1 1 25 1 1 26 23 23 27 24 24 27 25 25 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 23 24 24 5 6 6 4 12 12 7 11 11 8 13 13 9 10 10 8 16 16 7 17 17 14 18 18 15 19 19 4 28 29 28 29 29 14 30 30 15 31 31 12 32 32 13 33 33 21 34 34 22 35 35 20 36 36 20 37 37 19 38 38 22 39 39 21 40 40 25 41 41 26 42 42 27 43 43 27 44 44 26 45 45 120.7896 118.1544 121.0558 120.3304 119.7166 119.9501 119.6632 117.7669 122.5683 120.7391 119.979 119.2247 119.8242 118.3508 121.8232 120.7732 120.3609 118.8659 119.8096 121.8522 118.3341 119.5602 121.9575 118.4822 118.4092 119.8971 121.6937 118.4817 119.7316 121.7864 114.6036 105.0157 105.0908 111.7933 112.1041 107.6517 121.9743 119.9929 118.0311 121.7601 119.8537 118.3857 121.342 118.4727 120.1853 121.0937 118.8172 120.0892 121.6567 120.3322 118.0111 121.7964 119.9023 118.3011 120.7308 119.3094 119.9597 120.7285 119.0927 120.1787 120.0459 119.9058 120.0483 119.9009 120.2114 119.8877 119.8189 120.1898 119.9911 120.321 115.9181 123.7607 120.6731 116.563 122.7639 119.5917 118.9595 121.4487 119.2501 119.2929 121.457 119.108 120.5148 120.3771 -DE/DX = -0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 23 23 23 24 24 24 11 11 24 24 11 11 23 23 5 5 6 6 3 3 6 6 3 3 5 5 2 2 12 12 2 2 4 4 3 3 11 11 3 3 3 7 7 7 2 2 13 13 2 2 8 8 2 2 10 10 2 2 9 9 4 4 16 16 4 4 8 8 5 5 7 7 6 6 18 18 6 6 14 14 6 6 19 19 6 6 15 15 3 3 30 30 5 5 31 31 7 7 34 34 8 8 35 35 9 9 36 36 10 10 37 37 16 16 39 39 1 1 41 41 1 1 42 42 23 23 43 43 24 24 44 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 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 11 11 11 11 11 11 23 23 23 23 24 24 24 24 3 3 3 3 5 5 5 5 6 6 6 6 4 4 4 4 12 12 12 12 7 7 7 7 11 11 11 11 11 11 8 8 8 8 13 13 13 13 9 9 9 9 10 10 10 10 8 8 8 8 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 14 14 14 14 15 15 15 15 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 28 29 4 28 29 25 41 25 41 26 42 26 42 4 12 4 12 8 13 8 13 9 10 9 10 7 11 7 11 14 30 14 30 8 16 8 16 1 28 29 1 28 29 7 17 7 17 15 31 15 31 14 18 14 18 15 19 15 19 5 17 5 17 21 34 21 34 22 35 22 35 12 32 12 32 20 36 20 36 13 33 13 33 20 37 20 37 9 32 9 32 10 33 10 33 22 39 22 39 21 40 21 40 19 38 19 38 18 38 18 38 17 40 17 40 27 43 27 43 27 44 27 44 26 45 26 45 25 45 25 -0.0753 122.9903 -123.5881 180.0927 -56.8418 56.5798 -180.0035 0.1236 -0.1763 179.9508 -179.9651 -0.0054 0.2033 -179.837 -0.5192 179.0313 178.8621 -1.5873 -1.675 178.8073 178.9452 -0.5726 0.9805 -178.9614 -179.6358 0.4223 2.6522 -174.5758 -176.8759 5.8961 1.1633 -178.3492 -179.3001 1.1874 -2.572 176.6717 174.6766 -6.0796 -94.497 146.1639 25.1754 88.2331 -31.106 -152.0945 1.7456 -178.372 -178.7539 1.1285 0.2865 -179.4678 -179.2211 1.0246 0.1117 -179.9685 -179.9455 -0.0257 0.0257 179.8379 -179.9173 -0.1051 0.3487 -179.5378 -178.9215 1.192 179.679 -0.4039 -1.0665 178.8505 179.5452 -0.2911 -0.5711 179.5926 -0.5737 179.4569 179.5081 -0.4613 0.1431 -179.9943 -179.9398 -0.0773 -0.3206 179.6644 179.8712 -0.1437 0.1225 -179.8026 179.9283 0.0032 -0.0806 179.8883 179.4411 -0.59 0.1648 -179.8201 179.9226 -0.0623 0.2712 -179.7078 -179.6477 0.3733 -0.2333 179.9384 179.6056 -0.2227 -0.1279 179.8339 -179.9896 -0.0278 -0.0063 -179.968 179.9181 -0.0436 0.3934 -179.778 -179.6275 0.2011 0.0539 179.9795 179.9164 -0.158 -0.106 179.8813 179.9369 -0.0758 0.0393 -179.9778 -179.8844 0.0985 -0.0137 -179.9966 179.9993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 326.28489999999977 AuxInfo=1/0/N:27,22,21,25,26,20,19,18,17,16,15,14,13,12,23,24,11,10,9,8,7,5,3,4,6,2,1/E:(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:45NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s5s7;s6;s6;s1s4;s3;s5;s9s12;s10s13;s7;s8;s9;s10;s18s19;s16;s17s21;s1;s1;s23;s24;s25s26;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.525433 0.000000 3.249450 1.442339 0.000000 2.479748 2.451457 1.392568 0.000000 5.085097 1.407525 2.474837 2.847546 0.000000 5.583934 1.444815 2.497218 3.766847 2.466593 0.000000 3.400236 2.841976 2.461424 1.439975 2.474492 4.286779 0.000000 4.620461 2.463595 2.853675 2.471888 1.442433 3.786863 1.418663 0.000000 5.662767 2.494629 2.886803 4.279285 3.773249 1.427381 5.158452 4.958207 0.000000 6.861117 2.482220 3.795209 4.933432 2.855207 1.419118 5.150941 4.297639 2.455970 0.000000 1.513674 3.831295 2.508285 1.496678 4.344128 5.005300 2.528778 3.831104 5.206707 6.280946 0.000000 3.426357 2.483273 1.457540 2.498832 3.782771 2.839660 3.815478 4.310253 2.450000 4.258601 2.934493 0.000000 6.479271 2.456433 3.786500 4.289701 1.442533 2.824027 3.802413 2.514849 4.251262 2.439210 5.786354 4.938321 0.000000 4.674394 2.850697 2.459161 3.733208 4.258192 2.472318 4.920470 5.128916 1.452809 3.772189 4.287951 1.353562 5.114621 0.000000 7.221246 2.837837 4.280175 5.116056 2.446265 2.462047 4.920709 3.762182 3.767999 1.442666 6.583082 5.124085 1.360988 4.933994 0.000000 3.666780 4.272541 3.775918 2.507853 3.773342 5.717323 1.430906 2.449657 6.562453 6.543370 2.917034 5.006025 4.964476 6.211676 6.188251 0.000000 5.718047 3.779033 4.283494 3.773548 2.503654 4.970168 2.454355 1.430124 6.247250 5.186150 4.982596 5.740284 2.934861 6.532056 4.295837 2.795589 0.000000 6.962192 3.767780 4.283500 5.675954 4.910918 2.444329 6.520823 6.204237 1.396705 2.817124 6.571090 3.724999 5.081470 2.490541 4.259606 7.935485 7.414453 0.000000 7.967951 3.772404 4.945893 6.191633 4.269701 2.448707 6.530025 5.712124 2.815011 1.414561 7.453803 5.093821 3.734576 4.267551 2.495719 7.935507 6.572325 2.424505 0.000000 8.007821 4.263105 5.136105 6.494720 5.106864 2.818295 7.105070 6.516645 2.430922 2.432344 7.572945 4.880916 4.871544 3.773950 3.761272 8.535557 7.549944 1.405124 1.387799 0.000000 4.953740 5.105399 4.905309 3.764795 4.263688 6.518268 2.443996 2.821314 7.535895 7.118830 4.291443 6.234422 5.165510 7.364231 6.495460 1.374681 2.417316 8.864459 8.533260 9.301356 0.000000 5.859027 4.906782 5.115800 4.270673 3.762216 6.202121 2.830792 2.443230 7.401338 6.528731 5.170385 6.550894 4.308212 7.506564 5.669179 2.423937 1.373363 8.634915 7.925185 8.860364 1.420652 0.000000 1.374357 4.649212 3.669698 2.889714 4.959327 5.745571 3.371312 4.404945 6.027755 6.867998 2.506268 4.138535 6.243977 5.280633 7.056569 3.544171 5.324494 7.306428 8.018018 8.203616 4.619779 5.417994 0.000000 1.379333 5.528020 4.176049 3.661525 6.280382 6.392572 4.731619 5.943456 6.182525 7.738860 2.501052 3.882895 7.661839 4.984730 8.277245 4.974631 7.084520 7.368406 8.710777 8.547766 6.265834 7.224735 2.385759 0.000000 2.406862 5.746992 4.843175 4.241632 6.090333 6.689118 4.707125 5.620596 6.855444 7.764793 3.797451 5.106606 7.272455 6.096016 8.000029 4.808449 6.452380 8.023404 8.815349 8.925618 5.743502 6.508971 1.398970 2.774110 0.000000 2.408522 6.483017 5.238380 4.803592 7.215118 7.255357 5.767710 6.902517 6.990632 8.549870 3.791339 4.896642 8.530400 5.836106 9.103110 5.950601 7.979088 8.077905 9.453654 9.243637 7.146099 8.087973 2.776641 1.394350 2.410997 0.000000 2.794776 6.584839 5.527436 5.046318 7.139120 7.394635 5.765268 6.771864 7.305360 8.567079 4.308421 5.439953 8.362871 6.351160 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7.161400 3.698119 5.545148 7.181499 8.019523 8.145044 4.846848 5.671032 0.000000 1.374252 6.059697 4.686598 3.825752 6.626243 7.101120 4.645931 6.024491 7.050403 8.448500 2.513137 4.642931 8.051977 5.897795 8.836056 4.526201 7.006255 8.334792 9.535184 9.486418 5.771410 6.914040 2.388601 0.000000 2.406863 5.895645 4.895408 4.289652 6.306044 6.840711 4.793167 5.807867 6.941090 7.996496 3.840443 5.050475 7.544066 6.087647 8.281084 4.821041 6.655561 8.139378 9.049358 9.113153 5.813516 6.670181 1.405265 2.787998 0.000000 2.411347 7.085952 5.770958 4.982805 7.637677 8.070957 5.708204 7.030535 7.968273 9.395381 3.819588 5.655541 9.025312 6.810104 9.792355 5.494310 7.937161 9.191626 10.440972 10.351596 6.618969 7.774743 2.795429 1.400728 2.438786 0.000000 2.794432 7.019875 5.862552 5.175197 7.503484 7.960392 5.773950 6.941921 7.923439 9.196958 4.347453 5.833870 8.804489 6.898027 9.547702 5.623947 7.786869 9.106190 10.223577 10.184088 6.641293 7.669871 2.435124 2.430516 1.412386 1.416479 0.000000 2.124958 4.596134 3.397489 2.168318 4.874140 5.851330 2.698811 4.103861 6.169985 7.072146 1.102413 3.958921 6.288719 5.321546 7.224361 2.617008 5.035203 7.560379 8.307864 8.519038 3.927279 4.978927 3.214468 2.716177 4.405179 4.047220 4.745210 0.000000 2.124955 4.103182 2.681241 2.171050 4.889711 5.052983 3.434182 4.630357 4.987350 6.428111 1.100970 2.591452 6.292206 3.892780 6.927728 3.975208 5.870486 6.297635 7.478762 7.424973 5.358079 6.177207 3.217728 2.715037 4.407832 4.046439 4.746067 1.778630 0.000000 3.120312 3.490708 2.214032 2.778305 4.714511 3.943872 4.217132 5.009801 3.441542 5.383612 2.617064 1.094945 5.953336 2.127496 6.223524 5.200236 6.417973 4.625908 6.191045 5.882046 6.543999 7.070871 3.602991 3.861117 4.658722 4.864125 5.209829 3.616952 1.980347 0.000000 7.314242 3.464945 4.703033 4.981922 2.199542 3.933129 4.207100 2.767481 5.373439 3.437036 6.460185 5.946846 1.091997 6.213550 2.133623 5.147307 2.640517 6.182453 4.633390 5.878986 5.066255 3.973403 6.964134 8.658412 8.085291 9.610490 9.358393 6.791283 7.034939 6.893546 0.000000 5.461457 3.961805 3.471493 4.672338 5.398466 3.465614 5.950589 6.255476 2.190175 4.666416 4.973692 2.151668 6.209019 1.096095 5.921275 7.189944 7.670873 2.722737 4.914172 4.131346 8.417024 8.630131 5.619966 6.204097 6.505589 7.025254 7.165504 5.960123 4.352364 2.446497 7.286720 0.000000 8.569841 3.950360 5.407199 6.238923 3.461709 3.462754 5.954789 4.684542 4.663903 2.187628 7.712990 6.215095 2.155007 5.924003 1.095682 7.163114 5.001597 4.913373 2.728259 4.129217 7.347688 6.378478 8.188449 9.914217 9.269607 10.852571 10.564185 8.272822 8.017070 7.297054 2.454448 6.842195 0.000000 2.962837 4.980395 4.184765 2.769645 4.707528 6.402641 2.204346 3.480503 7.078772 7.389117 2.589404 5.192244 5.991401 6.518937 7.176501 1.095430 3.910637 8.494715 8.757719 9.241479 2.141130 3.423621 3.382441 3.714307 4.407901 4.672390 4.972212 2.016912 3.617246 5.116872 6.203735 7.328420 8.129318 0.000000 6.769169 4.189259 4.983424 4.692690 2.762210 5.158017 3.472129 2.192325 6.545032 5.079606 6.001819 6.409062 2.636746 7.047816 3.960776 3.907779 1.092421 7.595071 6.401957 7.535571 3.422652 2.142395 6.462172 8.036274 7.539087 8.950525 8.732701 6.074625 6.795203 7.158558 1.940819 8.142827 4.394326 5.002489 0.000000 7.644864 4.678200 4.952358 6.357456 5.940224 3.464459 7.351860 7.178739 2.175552 3.938784 7.056591 4.102497 6.193143 2.727007 5.376221 8.743336 8.453635 1.095829 3.435182 2.178828 9.778832 9.649877 7.580926 8.547943 8.454026 9.346770 9.306845 8.015250 6.584036 4.775128 7.260935 2.489770 5.993007 9.124744 8.619564 0.000000 9.284181 4.676908 5.957072 7.164970 4.944780 3.466630 7.359510 6.379658 3.938413 2.179729 8.481275 6.200787 4.108812 5.382556 2.728337 8.734963 7.076643 3.437629 1.095631 2.174535 9.221393 8.471854 8.946291 10.540399 9.959522 11.439414 11.176616 9.232170 8.496843 7.269413 4.785515 5.994018 2.495729 9.551032 6.674456 4.341945 0.000000 9.377245 5.395033 6.249001 7.647449 6.235591 3.953073 8.279814 7.666353 3.449928 3.452288 8.680744 5.893868 5.893034 4.673890 4.670449 9.716984 8.678869 2.176949 2.172001 1.094258 10.494966 10.024616 9.145519 10.461382 10.062043 11.293420 11.111730 9.568542 8.412103 6.796594 6.798240 4.828026 4.830373 10.330755 8.525388 2.506674 2.505361 0.000000 5.309501 6.243292 5.941106 4.684399 5.409701 7.663104 3.465277 3.955037 8.656016 8.296474 4.965798 7.203183 6.296505 8.412573 7.659146 2.164505 3.431245 10.019038 9.721698 10.494762 1.094887 2.187702 5.370258 6.045982 6.178511 6.785643 6.849102 4.388777 5.990167 7.348143 6.071647 9.347299 8.399957 2.461307 4.320080 10.810820 10.311359 11.582473 0.000000 6.846715 5.946277 6.246065 5.402748 4.687628 7.177708 3.955512 3.461167 8.444726 7.373968 6.279851 7.683156 5.009987 8.627283 6.376986 3.431617 2.164385 9.651405 8.751111 9.787154 2.188381 1.094358 6.645262 7.883985 7.555166 8.685544 8.539806 5.982842 7.249617 8.163974 4.405224 9.683358 6.858944 4.320036 2.464715 10.602943 9.103684 10.820290 2.518056 0.000000 2.091806 3.769689 2.936637 2.392231 4.098820 4.845724 2.835982 3.691152 5.219462 5.951695 2.665261 3.529949 5.359452 4.620536 6.140706 3.332587 4.694729 6.521151 7.118589 7.362683 4.410795 5.001575 1.092223 3.346007 2.207634 3.885242 3.450482 3.419156 3.423157 3.554203 5.935621 5.333769 7.147220 3.355646 5.538271 7.042147 8.000477 8.384147 5.102141 5.988391 0.000000 2.103871 6.396246 4.978822 4.106137 6.990216 7.428214 4.965259 6.381899 7.329793 8.799734 2.625342 4.868533 8.431312 6.123371 9.211751 4.807677 7.369750 8.605466 9.874819 9.790570 6.061500 7.248708 3.350691 1.092903 3.879213 2.193950 3.442254 2.560195 2.557591 4.009974 9.044602 6.376575 10.298292 3.928880 8.415787 8.779832 10.894038 10.757478 6.294181 8.217203 4.193991 0.000000 3.385725 6.146377 5.351380 4.879658 6.471466 7.008019 5.234968 6.042599 7.167275 8.041815 4.699616 5.567107 7.579246 6.468532 8.273049 5.315686 6.793994 8.290336 9.052382 9.163644 6.154233 6.854260 2.157371 3.879750 1.092279 3.441268 2.190363 5.305851 5.309761 5.327329 8.075054 6.910434 9.197443 5.064328 7.580713 8.638623 9.901633 10.081650 6.537091 7.670804 2.541562 4.970198 0.000000 3.392211 8.090233 6.735349 5.943859 8.668189 9.053282 6.680209 8.039556 8.876299 10.403644 4.670180 6.526297 10.069863 7.650048 10.833153 6.380492 8.925518 10.068570 11.424046 11.275142 7.471809 8.693289 3.887375 2.157045 3.440852 1.092438 2.194288 4.769687 4.767766 5.646521 10.655859 7.767728 11.901014 5.474141 9.957942 10.152336 12.439619 12.194891 7.540105 9.578071 4.976275 2.526911 4.365962 0.000000 3.888120 7.995056 6.883739 6.239247 8.464519 8.884838 6.788669 7.908946 8.812183 10.089969 5.441110 6.809111 9.722461 7.797292 10.443790 6.586807 8.693482 9.936442 11.075023 11.006821 7.514124 8.532403 3.430469 3.425450 2.181668 2.183892 1.093689 5.815225 5.815954 6.180828 10.255124 8.000593 11.435998 5.934586 9.613826 10.093768 12.013007 11.900331 7.648211 9.347771 4.370769 4.359867 2.537621 2.539672 0.000000 0.2944755 0.1461147 0.1060451 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= 297 297 297 297 297 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 19701 NPrTT= 102096 LenC2= 16935 LenP2D= 53311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.39D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 295 296 296 296 296 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1054.40296684604 -1054.46800055943 -0.065033713387 -1054.44551005445 0.022490504985 -1054.43442079557 0.011089258878 -1053.98048453267 0.453936262895 -1054.68615807406 -0.705673541390 -1054.70699672838 -0.020838654320 -1054.71183244997 -0.004835721591 -1054.71217377119 -0.000341321215 -1054.71239826225 -0.000224491062 -1054.71247718292 -0.000078920667 -1054.71248347870 -0.000006295785 -1054.71245896159 0.000024517117 -1054.71244186104 0.000017100549 -1054.71240202964 0.000039831400 -1054.71245275837 -0.000050728730 -1054.71245242052 0.000000337846 -1054.71245286003 -0.000000439514 -1054.71245287001 -0.000000009972 -1054.71245287080 -0.000000000798 -1054.71245287092 -0.000000000116 -1054.71245287096 -0.000000000043 -1054.71245287097 -0.000000000009 -1054.71245287 23 1.050107609539e+03 -6.884788377744e+03 2.550973913351e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 402653184 MDV= 402460547 LenX= 402460547 LenY= 402366470 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. 3.88006076e+00 -2.09237015e+00 6.05794292e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007132480 -0.010676386 -0.001194234 -0.009698362 -0.013513325 -0.001159905 -0.010221673 -0.014443659 -0.000565573 0.009828501 0.012544566 -0.005066107 -0.002743479 0.012860909 0.005327393 0.011940823 0.002528684 -0.002765090 0.010430097 -0.007698710 -0.004790529 -0.012014054 0.010127017 0.005578038 0.015465797 -0.002155249 -0.005214878 -0.004287278 0.011338678 0.004398906 0.003334594 0.006298368 -0.018240752 0.017568309 0.015742835 -0.000718021 0.017808121 0.012230704 -0.001949965 -0.022595135 -0.011435074 0.003638278 -0.017740832 -0.011260278 0.002115029 0.000981969 -0.010763834 -0.003458990 -0.016326378 -0.006356488 0.003167910 -0.007025489 -0.009400252 -0.000628607 -0.005577934 0.009245192 0.004409743 -0.008869174 -0.011717393 -0.000853710 0.007207828 0.014602694 0.002045824 0.010266692 0.012399033 0.000245566 -0.005519307 0.012374342 0.002165314 -0.002131061 0.000586365 -0.007776864 -0.002147259 0.011134821 0.010865434 0.005414004 -0.012906502 -0.004674021 0.007502709 -0.009418269 0.008341552 -0.007447449 -0.011540471 0.005626527 0.006014730 0.002177663 0.010182217 0.002548088 -0.004973810 -0.001495050 -0.003969694 -0.002252261 0.000624567 0.000802610 -0.001703000 -0.000922967 -0.001054559 0.001268260 0.000678583 0.004512339 0.002401947 0.000504897 0.004005363 0.001808892 -0.000651579 0.001061939 -0.002551067 -0.001077161 -0.001475899 0.001405423 0.000858439 -0.001504626 -0.000568795 0.000270240 0.002183404 0.000204089 -0.000740042 -0.000659267 0.002060560 0.000800211 0.003114559 -0.010412856 -0.005939225 -0.001417027 0.005932739 0.005097120 -0.000944577 -0.000326816 -0.004394816 -0.002309558 0.003379599 -0.000623361 -0.001444886 0.001421118 -0.002040338 0.022595135 0.007685309 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1054.72044042260 -1054.72230531156 -0.001864888963 -1054.72230164682 0.000003664744 -1054.72230430842 -0.000002661599 -1054.72230466763 -0.000000359212 -1054.72230352765 0.000001139981 -1054.72229914106 0.000004386588 -1054.72231862048 -0.000019479417 -1054.72233429595 -0.000015675471 -1054.72234063482 -0.000006338867 -1054.72233967592 0.000000958899 -1054.72233675159 0.000002924333 -1054.72233369686 0.000003054725 -1054.72253793132 -0.000204234457 -1054.72255752745 -0.000019596134 -1054.72255751060 0.000000016854 -1054.72255753138 -0.000000020785 -1054.72255753271 -0.000000001329 -1054.72255753325 -0.000000000537 -1054.72255753329 -0.000000000044 -1054.72255753334 -0.000000000047 -1054.72255753340 -0.000000000064 -1054.72255753 22 1.049304151911e+03 -6.826063387503e+03 2.522205591885e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 402653184 MDV= 402460547 LenX= 402460547 LenY= 402366470 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 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 1.15937 0.83083 0.85172 0.69016 1.01312 1.01101 1.01329 0.15888 0.29582 0.04701 1.17429 0.81365 0.74371 0.50825 0.90804 0.91247 0.79772 -0.03903 0.02257 0.19052 1.17435 0.81370 0.75037 0.49191 0.91222 0.91367 0.77416 -0.21824 -0.12954 0.12349 1.17423 0.81381 0.73128 0.45136 0.87885 0.89794 0.85041 -0.02066 0.04529 0.20488 1.17434 0.81368 0.75110 0.50325 0.91584 0.91242 0.77326 -0.07277 -0.20514 0.18334 1.17429 0.81364 0.74538 0.51896 0.91142 0.91493 0.79331 -0.03071 -0.01382 0.19070 1.17434 0.81371 0.74876 0.49205 0.91613 0.90247 0.78774 -0.19450 -0.09692 0.12950 1.17432 0.81371 0.74753 0.48796 0.90197 0.91462 0.79293 -0.06783 -0.10167 0.16508 1.17432 0.81379 0.75414 0.43898 0.91980 0.91030 0.78960 -0.07416 -0.37414 0.16725 1.17433 0.81378 0.75546 0.43826 0.91632 0.91716 0.78335 -0.27263 -0.16480 0.15517 1.17432 0.81400 0.73167 0.74938 0.87362 0.94066 0.82251 0.15563 0.26003 0.11655 1.17431 0.81396 0.74395 0.57467 0.93519 0.90086 0.79718 0.19200 0.07425 0.25964 1.17433 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0.301570 0.217625 0.238282 0.249746 0.255603 0.224059 0.243027 0.256763 0.260272 0.248417 0.244838 0.251071 0.324477 0.292441 0.280322 0.278693 0.287737 1.00000 4.05592709e+00 -2.06408876e+00 5.16605535e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.3091 -5.2464 1.3131 11.6416 -54.5143 -111.2503 -144.1339 -24.4167 -1.3621 3.7742 48.7852 -7.9508 -40.8344 -24.4167 -1.3621 3.7742 147.8935 26.8610 15.1335 43.7453 -159.8766 45.1363 63.8045 -30.4995 12.3962 -29.5103 -6081.2493 -3570.3146 -654.3543 -545.6736 -67.6945 126.0408 80.9885 53.9683 -73.9534 -1466.5586 -1406.8070 -820.9184 -72.6069 24.8164 -104.6365 0 -1054.7225575 2.893E-9 3.201E-5 36.2706145,-5.9112203,-30.3593942,-18.1532161,-1.0126714,2.8060389 C01 [X(C26H18N1)] 3.9436533 -2.019671 0.5027573 @ 0.000038333 0.000011682 -0.000183559 0.000007679 0.000025383 0.000037373 0.000052747 0.000044389 -0.000017281 -0.000076666 0.000013319 0.000110690 0.000017718 -0.000018070 -0.000035796 0.000004256 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AuxInfo=1/0/N:27,22,21,25,26,20,19,18,17,16,15,14,13,12,23,24,11,10,9,8,7,5,3,4,6,2,1/E:(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:45NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s5s7;s6;s6;s1s4;s3;s5;s9s12;s10s13;s7;s8;s9;s10;s18s19;s16;s17s21;s1;s1;s23;s24;s25s26;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000186848 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C26H18N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.28489999999977 1 1 AuxInfo=1/0/N:27,22,21,25,26,20,19,18,17,16,15,14,13,12,23,24,11,10,9,8,7,5,3,4,6,2,1/E:(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:45NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s5s7;s6;s6;s1s4;s3;s5;s9s12;s10s13;s7;s8;s9;s10;s18s19;s16;s17s21;s1;s1;s23;s24;s25s26;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22297.inp" -scrdir="/scratch/" chk=000186848-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 000186848 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000258 0.000063 0.118791 0.025814 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.106208e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2199.8310875474 306 720 306 90 90 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.28489999999977 AuxInfo=1/0/N:27,22,21,25,26,20,19,18,17,16,15,14,13,12,23,24,11,10,9,8,7,5,3,4,6,2,1/E:(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:45NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s5s7;s6;s6;s1s4;s3;s5;s9s12;s10s13;s7;s8;s9;s10;s18s19;s16;s17s21;s1;s1;s23;s24;s25s26;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.766566 0.000000 3.459477 1.457010 0.000000 2.571467 2.490253 1.423321 0.000000 5.286771 1.436719 2.510224 2.886957 0.000000 5.867386 1.441966 2.507006 3.803644 2.492389 0.000000 3.410854 2.884807 2.495238 1.447270 2.509805 4.326746 0.000000 4.728655 2.501877 2.896229 2.506512 1.454746 3.821266 1.449784 0.000000 5.968333 2.506114 2.901543 4.324764 3.814782 1.440680 5.208054 5.007889 0.000000 7.170883 2.500578 3.828155 4.990512 2.887213 1.440226 5.210128 4.341875 2.480560 0.000000 1.553325 3.867482 2.533624 1.502211 4.386120 5.038441 2.544442 3.873436 5.246376 6.334802 0.000000 3.658178 2.491571 1.453303 2.522879 3.815444 2.849280 3.842559 4.348252 2.463106 4.289250 2.960108 0.000000 6.702161 2.471742 3.813695 4.327726 1.441615 2.841287 3.842543 2.531052 4.281753 2.458768 5.825848 4.962332 0.000000 4.966249 2.865770 2.478632 3.785028 4.302464 2.478200 4.973510 5.184296 1.444299 3.791991 4.339292 1.380717 5.143520 0.000000 7.499018 2.854688 4.311566 5.169036 2.470324 2.472990 4.980075 3.802976 3.786392 1.437603 6.634042 5.148761 1.385957 4.951156 0.000000 3.529975 4.322121 3.818229 2.521779 3.811663 5.763998 1.438077 2.479713 6.619034 6.608639 2.944043 5.042444 5.010639 6.274012 6.255103 0.000000 5.772935 3.825000 4.328202 3.802856 2.524873 5.016597 2.476964 1.432646 6.306200 5.244745 5.019406 5.780410 2.973306 6.591724 4.359072 2.815649 0.000000 7.305048 3.796976 4.319529 5.742684 4.966791 2.474459 6.591013 6.270591 1.418033 2.842955 6.631831 3.761030 5.123352 2.499766 4.280403 8.012690 7.490877 0.000000 8.308107 3.798951 4.985292 6.257832 4.312654 2.478432 6.599072 5.767285 2.842786 1.425492 7.515366 5.131461 3.766637 4.286956 2.501534 8.010887 6.642521 2.443207 0.000000 8.366840 4.300778 5.182409 6.570883 5.167738 2.858819 7.185563 6.588810 2.461470 2.461687 7.642383 4.924560 4.920454 3.792141 3.785406 8.622734 7.635455 1.413857 1.406660 0.000000 4.838830 5.174830 4.969356 3.801945 4.314836 6.585369 2.474534 2.860168 7.614113 7.201684 4.338292 6.292293 5.227159 7.446938 6.580707 1.395812 2.441613 8.962442 8.626944 9.408828 0.000000 5.830396 4.973605 5.177438 4.308407 3.807357 6.268849 2.861168 2.471981 7.479338 6.609856 5.214619 6.606586 4.369727 7.585453 5.755481 2.442097 1.396422 8.731824 8.017842 8.967432 1.425438 0.000000 1.369388 4.643405 3.577667 2.885951 5.069027 5.694602 3.487032 4.571623 5.889004 6.892871 2.542778 3.898208 6.384572 5.063239 7.161400 3.698119 5.545148 7.181499 8.019522 8.145045 4.846848 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0.000000 5.461458 3.961805 3.471493 4.672338 5.398466 3.465614 5.950589 6.255476 2.190175 4.666416 4.973692 2.151667 6.209019 1.096095 5.921276 7.189944 7.670873 2.722738 4.914172 4.131347 8.417024 8.630131 5.619966 6.204097 6.505589 7.025254 7.165504 5.960123 4.352363 2.446496 7.286720 0.000000 8.569842 3.950361 5.407200 6.238924 3.461709 3.462754 5.954790 4.684542 4.663903 2.187629 7.712990 6.215095 2.155008 5.924004 1.095683 7.163114 5.001598 4.913373 2.728259 4.129217 7.347688 6.378478 8.188449 9.914218 9.269608 10.852571 10.564186 8.272822 8.017070 7.297055 2.454448 6.842196 0.000000 2.962837 4.980394 4.184764 2.769645 4.707527 6.402641 2.204346 3.480503 7.078771 7.389117 2.589403 5.192244 5.991401 6.518936 7.176500 1.095430 3.910636 8.494714 8.757718 9.241478 2.141130 3.423621 3.382441 3.714307 4.407900 4.672390 4.972212 2.016912 3.617246 5.116872 6.203734 7.328420 8.129318 0.000000 6.769169 4.189260 4.983425 4.692690 2.762210 5.158018 3.472129 2.192325 6.545033 5.079607 6.001819 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4.673890 4.670450 9.716984 8.678869 2.176949 2.172002 1.094258 10.494966 10.024615 9.145519 10.461383 10.062043 11.293420 11.111730 9.568542 8.412102 6.796594 6.798240 4.828026 4.830373 10.330754 8.525388 2.506674 2.505361 0.000000 5.309502 6.243293 5.941107 4.684399 5.409701 7.663105 3.465277 3.955038 8.656016 8.296475 4.965798 7.203184 6.296505 8.412573 7.659146 2.164505 3.431246 10.019038 9.721698 10.494763 1.094888 2.187703 5.370258 6.045983 6.178511 6.785644 6.849102 4.388777 5.990167 7.348144 6.071647 9.347299 8.399957 2.461308 4.320080 10.810820 10.311359 11.582473 0.000000 6.846716 5.946277 6.246065 5.402748 4.687628 7.177708 3.955512 3.461167 8.444726 7.373969 6.279851 7.683156 5.009987 8.627283 6.376985 3.431616 2.164385 9.651405 8.751111 9.787154 2.188381 1.094358 6.645262 7.883985 7.555167 8.685544 8.539806 5.982842 7.249617 8.163974 4.405224 9.683358 6.858944 4.320036 2.464715 10.602943 9.103684 10.820290 2.518056 0.000000 2.091806 3.769689 2.936636 2.392231 4.098820 4.845724 2.835981 3.691153 5.219462 5.951695 2.665261 3.529949 5.359452 4.620535 6.140706 3.332587 4.694729 6.521151 7.118588 7.362684 4.410795 5.001575 1.092223 3.346007 2.207634 3.885242 3.450482 3.419156 3.423157 3.554203 5.935621 5.333768 7.147221 3.355645 5.538271 7.042147 8.000478 8.384147 5.102142 5.988391 0.000000 2.103870 6.396246 4.978821 4.106136 6.990215 7.428214 4.965258 6.381900 7.329792 8.799734 2.625342 4.868533 8.431312 6.123370 9.211750 4.807678 7.369750 8.605466 9.874818 9.790570 6.061501 7.248709 3.350691 1.092904 3.879212 2.193950 3.442254 2.560196 2.557591 4.009974 9.044601 6.376574 10.298292 3.928880 8.415787 8.779831 10.894037 10.757477 6.294181 8.217203 4.193990 0.000000 3.385725 6.146377 5.351379 4.879658 6.471466 7.008019 5.234967 6.042599 7.167275 8.041815 4.699617 5.567108 7.579245 6.468532 8.273048 5.315685 6.793994 8.290335 9.052381 9.163645 6.154233 6.854260 2.157371 3.879751 1.092279 3.441268 2.190363 5.305852 5.309761 5.327329 8.075053 6.910434 9.197443 5.064328 7.580713 8.638623 9.901633 10.081650 6.537091 7.670804 2.541562 4.970198 0.000000 3.392210 8.090233 6.735349 5.943859 8.668189 9.053283 6.680209 8.039557 8.876299 10.403645 4.670180 6.526297 10.069862 7.650048 10.833153 6.380493 8.925518 10.068570 11.424046 11.275143 7.471809 8.693290 3.887375 2.157045 3.440852 1.092439 2.194289 4.769688 4.767766 5.646521 10.655859 7.767727 11.901015 5.474142 9.957942 10.152336 12.439620 12.194891 7.540106 9.578072 4.976275 2.526911 4.365963 0.000000 3.888120 7.995057 6.883739 6.239247 8.464519 8.884839 6.788669 7.908947 8.812183 10.089970 5.441110 6.809112 9.722461 7.797292 10.443790 6.586808 8.693483 9.936442 11.075023 11.006822 7.514125 8.532403 3.430469 3.425449 2.181669 2.183892 1.093689 5.815226 5.815954 6.180828 10.255124 8.000593 11.435999 5.934586 9.613826 10.093768 12.013008 11.900331 7.648211 9.347772 4.370770 4.359867 2.537622 2.539672 0.000000 C26H18N(1+) 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 0 326.28489999999977 AuxInfo=1/0/N:27,22,21,25,26,20,19,18,17,16,15,14,13,12,23,24,11,10,9,8,7,5,3,4,6,2,1/E:(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:45NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s5s7;s6;s6;s1s4;s3;s5;s9s12;s10s13;s7;s8;s9;s10;s18s19;s16;s17s21;s1;s1;s23;s24;s25s26;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2944755 0.1461147 0.1060451 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= 19701 NPrTT= 102096 LenC2= 16935 LenP2D= 53311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.39D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 296 296 296 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1054.43319762521 -1054.48575063910 -0.052553013889 -1054.44865335485 0.037097284247 -1054.45936909279 -0.010715737943 -1053.95958689838 0.499782194412 -1054.69325836790 -0.733671469521 -1054.71583327353 -0.022574905632 -1054.72142563377 -0.005592360241 -1054.72220435241 -0.000778718634 -1054.72238617257 -0.000181820159 -1054.72246288746 -0.000076714891 -1054.72247817081 -0.000015283349 -1054.72246356783 0.000014602973 -1054.72245276189 0.000010805941 -1054.72244315758 0.000009604318 -1054.72243037597 0.000012781605 -1054.72246652204 -0.000036146073 -1054.72250854078 -0.000042018735 -1054.72250808296 0.000000457821 -1054.72250859157 -0.000000508616 -1054.72250861104 -0.000000019466 -1054.72250861201 -0.000000000969 -1054.72250861242 -0.000000000412 -1054.72250861251 -0.000000000094 -1054.72250861255 -0.000000000035 -1054.72250861251 0.000000000037 -1054.72250861 26 1.049304297336e+03 -6.826063217569e+03 2.522205324073e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303724 IEndB= 303724 NGot= 402653184 MDV= 402460043 LenX= 402460043 LenY= 402365966 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 750000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 2.28D+03 4.04D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 4.98D+02 3.25D+00. 135 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 4.03D+00 1.23D-01. 135 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 2.28D-03 2.77D-03. 108 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 3.30D-07 4.23D-05. 14 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 3.40D-11 2.59D-07. 3 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 1.03D-14 8.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 665 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 324.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 461.913 53.577 350.065 -32.538 17.302 160.862 1079.220 194.466 802.993 -138.979 55.328 326.100 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11398.800S 2017-10-13T06:27:09.000+02:00 -14.25255 -10.12447 -10.12050 -10.09182 -10.08789 -10.08742 -10.08505 -10.03255 -10.02933 -10.02709 -10.02323 -10.02063 -10.02042 -10.01357 -10.01235 -10.01165 -10.01116 -10.01070 -10.00848 -10.00602 -10.00315 -10.00233 -10.00173 -10.00108 -10.00037 -10.00019 -9.99769 -1.08720 -0.92448 -0.91364 -0.88954 -0.88118 -0.86511 -0.85099 -0.83734 -0.80379 -0.79267 -0.77903 -0.77534 -0.76238 -0.75497 -0.74278 -0.72295 -0.68135 -0.67063 -0.66733 -0.65332 -0.64489 -0.63292 -0.61777 -0.60360 -0.59366 -0.59001 -0.57308 -0.56785 -0.56641 -0.55703 -0.55562 -0.54863 -0.53109 -0.52065 -0.51185 -0.50128 -0.49795 -0.49460 -0.49088 -0.48577 -0.47414 -0.47086 -0.46921 -0.46485 -0.45717 -0.44569 -0.44513 -0.43939 -0.43113 -0.42886 -0.41552 -0.41144 -0.40901 -0.40100 -0.39745 -0.38627 -0.37647 -0.36387 -0.34731 -0.32847 -0.32529 -0.30330 -0.27735 -0.25014 -0.21938 -0.20044 -0.15961 -0.14297 -0.13684 -0.11706 -0.10532 -0.09556 -0.06766 -0.05127 -0.04285 -0.03806 -0.02971 -0.01784 -0.01600 -0.00719 -0.00681 0.00419 0.00618 0.01644 0.02181 0.02578 0.02704 0.03657 0.04096 0.04295 0.04439 0.04718 0.05345 0.06394 0.07225 0.07498 0.08048 0.08290 0.08986 0.09677 0.10530 0.10721 0.11147 0.11696 0.12144 0.12431 0.12543 0.13588 0.14013 0.14349 0.14829 0.15259 0.15620 0.16430 0.16553 0.16688 0.17513 0.17865 0.18351 0.19019 0.19184 0.19388 0.19509 0.19868 0.20789 0.20967 0.21367 0.21881 0.22607 0.22944 0.23115 0.23428 0.24391 0.24595 0.24659 0.25085 0.25375 0.25775 0.25819 0.26210 0.26759 0.27007 0.27214 0.27873 0.28059 0.28331 0.28722 0.28849 0.29568 0.29583 0.30117 0.30272 0.31511 0.31794 0.31993 0.32281 0.32858 0.33139 0.33875 0.34686 0.35112 0.36433 0.37211 0.38127 0.38554 0.38639 0.40256 0.41016 0.41314 0.42123 0.42740 0.43301 0.43907 0.44476 0.44907 0.45134 0.45560 0.46017 0.47811 0.48574 0.48822 0.50803 0.51506 0.52270 0.52824 0.53730 0.54363 0.55182 0.55760 0.57043 0.57863 0.58445 0.58869 0.60197 0.60601 0.62126 0.63486 0.65334 0.68015 0.69131 0.71020 0.72642 0.73054 0.74482 0.75339 0.76114 0.78018 0.80237 0.81524 0.82659 0.84300 0.85807 0.85889 0.86636 0.87845 0.88287 0.89430 0.89918 0.90029 0.91614 0.92555 0.93713 0.94379 0.95630 0.96798 0.96893 1.00978 1.02840 1.03721 1.05369 1.06349 1.07396 1.09075 1.09817 1.10927 1.11798 1.13036 1.16213 1.16628 1.17682 1.18325 1.19787 1.21402 1.22991 1.26617 1.28897 1.29271 1.33974 1.36151 1.38154 1.43689 1.49909 22.13287 22.19092 22.30405 22.35071 22.38580 22.40044 22.42037 22.44580 22.46574 22.47887 22.48928 22.51497 22.52559 22.54724 22.54856 22.56301 22.58611 22.59996 22.63066 22.66737 22.67035 22.67746 22.69072 22.70066 22.71395 22.74338 31.29917 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 N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.071223 -0.032463 0.394068 -0.027639 0.250839 -0.018423 0.326861 0.171419 0.480296 0.483671 -0.638247 -0.466033 -0.429554 -0.510684 -0.506790 -0.404269 -0.364501 -0.447207 -0.442414 -0.239268 -0.277616 -0.264176 -0.086600 -0.120370 -0.203556 -0.180670 -0.134477 0.304272 0.301545 0.217601 0.238266 0.249738 0.255590 0.224016 0.243031 0.256746 0.260256 0.248425 0.244846 0.251055 0.324430 0.292471 0.280318 0.278682 0.287739 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 N C C C C C C C C C C C C C C C C C C C C C C C C C C -0.071223 -0.032463 0.394068 -0.027639 0.250839 -0.018423 0.326861 0.171419 0.480296 0.483671 -0.032429 -0.248432 -0.191287 -0.260947 -0.251200 -0.180253 -0.121470 -0.190460 -0.182158 0.009157 -0.032770 -0.013121 0.237830 0.172101 0.076762 0.098012 0.153261 1.00000 4.06230396e+00 -1.76422319e+00 5.20024087e-01 4.61912713e+02 5.35770307e+01 3.50064942e+02 -3.25379402e+01 1.73018174e+01 1.60862160e+02 -7.8094 -4.9019 0.0004 0.0005 0.0007 2.6896 3.0807 24.2279 33.2033 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1.6419 24.1505 33.1799 58.5937 79.0036 126.5245 152.4224 176.0042 190.8409 207.4261 224.7227 259.3895 293.8940 329.4802 340.7108 360.8518 391.0230 394.6753 409.1823 442.6067 457.0372 463.8840 489.7992 509.3723 510.4975 517.8944 525.0025 544.7064 564.9071 572.6425 582.8301 629.3386 640.5277 643.8254 687.6146 695.5999 699.2021 716.3482 726.7493 740.7543 766.5000 775.8645 776.6311 788.3387 797.5812 815.4687 838.9402 857.7521 870.6915 872.4570 873.1133 921.9987 929.9184 955.0711 955.6750 971.8593 980.9604 988.9878 994.2132 999.2414 1004.3121 1008.0922 1010.2149 1023.2040 1024.1519 1050.0740 1053.0622 1065.7463 1073.2529 1084.2959 1096.5165 1128.9308 1146.4216 1174.0661 1182.5311 1188.1013 1192.7277 1209.7173 1211.3754 1227.7959 1239.7196 1262.5882 1267.9478 1284.6979 1293.3948 1322.6030 1350.0633 1356.6854 1376.2655 1377.7322 1399.1392 1404.1047 1418.6573 1427.6716 1432.4933 1441.4990 1463.6734 1466.4240 1472.4648 1480.2524 1490.8860 1497.1467 1520.3251 1556.8345 1573.6570 1587.0460 1589.8297 1603.7759 1617.0307 1623.3465 1634.1543 3034.5723 3093.1562 3124.8637 3125.6858 3136.3315 3140.2549 3143.1832 3148.8002 3149.9357 3162.0257 3170.0158 3174.6738 3174.7754 3179.9544 3184.4303 3185.2001 3196.9596 3204.3222 4.0929 4.8940 5.0683 5.0927 4.3797 4.2155 4.5429 4.4781 4.2641 4.7130 4.3048 5.3666 4.3858 6.5455 4.3486 2.8363 4.9692 2.7330 3.9024 2.8656 4.3616 3.4028 5.9981 5.6075 3.8559 3.4748 6.8851 4.1920 3.2071 4.1260 5.5211 6.3200 6.1993 5.5983 2.2393 5.0596 3.7203 3.1348 5.2361 2.8006 1.4788 1.6867 1.2701 2.4231 4.1114 3.6852 1.7157 1.7691 1.6032 3.0786 1.9260 3.3966 1.4367 1.6132 1.4193 1.7085 1.6780 1.4388 1.6743 1.4021 1.5025 2.5130 5.7428 5.7372 1.3764 2.7445 2.2983 2.9844 2.8511 2.1004 1.9179 2.5424 1.9562 1.3571 1.0643 1.2545 1.1362 1.2579 1.1900 1.2344 1.6295 1.6906 1.7255 1.9979 1.9082 2.3382 1.4091 3.2303 2.6644 3.6834 3.9659 2.7731 3.2813 3.3061 2.9100 4.1473 2.1546 1.7318 2.9135 2.1501 2.0211 3.4977 3.4644 6.1858 5.8820 7.9447 5.5294 6.4910 5.9356 5.1320 7.0841 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