Gaussian 09 GINC-KIMIK2033 CBGUSER 000235623 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 340.2915999999998 0 1 AuxInfo=1/0/N:27,28,25,26,24,22,23,20,21,18,19,16,17,14,15,11,12,13,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:48NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5;s6;s1;s2;s3s5;s4s6;s9s10;s3;s4;s7s14;s8s15;s9;s10;s5;s6;s7;s8;s18s19;s20;s21;s22s25;s23s26;s11;s12;s1;s2;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31488.inp" -scrdir="/scratch/" chk=000235623.chk nprocshared=4 mem=7GB #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 000235623 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 28 3 9 31 4 10 32 11 14 12 15 7 11 20 8 12 21 16 22 17 23 13 18 13 19 29 30 33 16 34 17 35 36 37 24 38 24 39 25 40 26 41 27 42 28 43 44 27 45 28 46 47 48 1.4204 1.4146 1.0206 1.4205 1.4146 1.0206 1.3816 1.4411 1.3816 1.4411 1.4202 1.4269 1.4319 1.4202 1.4269 1.4319 1.4317 1.4291 1.4317 1.4291 1.4052 1.416 1.4052 1.4161 1.0884 1.0884 1.0887 1.3683 1.0878 1.3683 1.0878 1.0908 1.0908 1.393 1.0841 1.393 1.0841 1.3722 1.0942 1.3722 1.0942 1.3731 1.0891 1.3731 1.0891 1.0916 1.4253 1.0891 1.4253 1.0891 1.0878 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 9 4 4 10 1 1 11 2 2 12 7 7 11 8 8 12 5 5 16 6 6 17 1 1 13 2 2 13 3 3 5 4 4 6 9 9 10 3 3 16 4 4 17 7 7 14 8 8 15 9 9 24 10 10 24 5 5 25 6 6 26 7 7 27 8 8 28 18 18 19 20 20 27 21 21 28 22 22 25 23 23 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 9 31 31 10 32 32 11 14 14 12 15 15 11 20 20 12 21 21 16 22 22 17 23 23 13 18 18 13 19 19 5 29 29 6 30 30 10 33 33 16 34 34 17 35 35 14 36 36 15 37 37 24 38 38 24 39 39 25 40 40 26 41 41 27 42 42 28 43 43 19 44 44 27 45 45 28 46 46 25 47 47 26 48 48 127.5713 116.033 116.3691 127.5725 116.0316 116.3697 123.5933 115.9404 120.4004 123.5926 115.9406 120.4006 119.808 118.8031 121.3866 119.8078 118.8033 121.3866 118.9247 119.452 121.6231 118.9249 119.4519 121.6231 122.7246 116.4894 120.7081 122.7265 116.4885 120.7071 119.9856 121.2761 118.7264 119.9855 121.2762 118.7265 118.9162 120.4835 120.4849 119.8861 119.3952 120.7151 119.886 119.3949 120.7155 120.9911 118.517 120.4918 120.9911 118.5168 120.4919 119.1622 120.8741 119.9614 119.1628 120.8738 119.9611 120.546 118.6004 120.8486 120.546 118.6005 120.8486 120.4778 118.6992 120.8229 120.4777 118.6993 120.823 121.3397 119.3299 119.3297 120.5499 120.8067 118.6432 120.5498 120.8066 118.6434 120.1707 120.9927 118.8365 120.1708 120.9926 118.8365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 31 31 3 3 31 31 10 10 32 32 4 4 32 32 1 1 14 14 1 1 11 11 2 2 15 15 2 2 12 12 11 11 20 20 7 7 20 20 7 7 11 11 12 12 21 21 8 8 21 21 8 8 12 12 5 5 22 22 5 5 16 16 6 6 23 23 6 6 17 17 1 1 18 18 1 1 13 13 2 2 19 19 2 2 13 13 3 3 34 34 4 4 35 35 9 9 38 38 10 10 39 39 5 5 40 40 6 6 41 41 7 7 42 42 8 8 43 43 20 20 45 45 21 21 46 46 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 3 3 3 3 9 9 9 9 4 4 4 4 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 7 7 7 7 11 11 11 11 20 20 20 20 8 8 8 8 12 12 12 12 21 21 21 21 16 16 16 16 22 22 22 22 17 17 17 17 23 23 23 23 13 13 13 13 18 18 18 18 13 13 13 13 19 19 19 19 16 16 16 16 17 17 17 17 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 11 14 11 14 13 18 13 18 12 15 12 15 13 19 13 19 5 29 5 29 16 34 16 34 6 30 6 30 17 35 17 35 16 22 16 22 3 29 3 29 25 40 25 40 17 23 17 23 4 30 4 30 26 41 26 41 14 36 14 36 27 42 27 42 15 37 15 37 28 43 28 43 10 33 10 33 24 38 24 38 9 33 9 33 24 39 24 39 7 36 7 36 8 37 8 37 19 44 19 44 18 44 18 44 27 45 27 45 28 46 28 46 25 47 25 47 26 48 26 48 22 47 22 47 23 48 23 48 25.5803 -157.3699 -152.458 24.5918 22.018 -161.1746 -159.9494 16.8581 -25.6189 157.3359 152.4352 -24.6101 -21.9991 161.1929 159.9525 -16.8554 177.5898 -1.1423 0.6658 -178.0662 -177.4482 3.2357 -0.2974 -179.6134 -177.5859 1.1452 -0.6667 178.0644 177.4448 -3.24 0.2984 179.6136 0.5057 -179.3613 179.9655 0.0985 -0.7735 177.9907 179.7811 -1.4547 -0.1872 179.0119 179.2637 -1.5372 -0.5056 179.3609 -179.9649 -0.0984 0.7738 -177.9895 -179.7813 1.4554 0.187 -179.0119 -179.2634 1.5377 -0.141 179.7353 179.723 -0.4007 0.099 -179.9075 -179.7643 0.2292 0.141 -179.7353 -179.7225 0.4012 -0.099 179.9077 179.7638 -0.2295 177.3624 1.2482 0.6859 -175.4282 -177.129 3.4159 -0.2528 -179.7079 -177.364 -1.2499 -0.687 175.4271 177.1318 -3.4139 0.255 179.7093 0.0309 -179.8431 179.3377 -0.5362 -0.0314 179.8425 -179.3374 0.5365 -0.1943 -179.8896 179.2658 -0.4295 0.1933 179.8885 -179.2662 0.4291 0.0798 179.9225 -179.1011 0.7416 -0.0798 -179.9222 179.101 -0.7415 -0.2101 179.9379 179.7966 -0.0554 0.2099 -179.9377 -179.7969 0.0555 0.1216 179.9768 -179.7245 0.1307 -0.1214 -179.977 179.7244 -0.1312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 274 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 112276 LenC2= 18386 LenP2D= 56653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.62D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 52 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00368 0.00442 0.00812 0.00968 0.01366 0.01408 0.01590 0.01670 0.01710 0.01714 0.01741 0.01753 0.01767 0.01820 0.01864 0.01878 0.01893 0.01933 0.01936 0.01950 0.01961 0.01976 0.01990 0.01993 0.02033 0.02055 0.02063 0.02073 0.02085 0.02095 0.02098 0.02113 0.02138 0.02158 0.02164 0.02174 0.02205 0.02238 0.02255 0.02275 0.02319 0.02465 0.02610 0.02679 0.06115 0.12404 0.14483 0.15577 0.15785 0.15842 0.15965 0.15979 0.15986 0.15990 0.15993 0.15997 0.15999 0.16000 0.16000 0.16002 0.16007 0.16027 0.16041 0.16062 0.16079 0.20681 0.21092 0.21948 0.21983 0.22010 0.22181 0.22325 0.22514 0.22657 0.22798 0.22944 0.23259 0.23483 0.23883 0.24128 0.24411 0.24552 0.24771 0.25005 0.27408 0.33918 0.34330 0.34450 0.34660 0.34699 0.34730 0.34740 0.34882 0.34906 0.34915 0.34922 0.34974 0.35051 0.35063 0.35071 0.35144 0.35189 0.35351 0.35495 0.36410 0.36928 0.37901 0.38549 0.38784 0.38931 0.39056 0.39144 0.39406 0.39713 0.40522 0.40676 0.41161 0.41197 0.41426 0.41661 0.41881 0.42323 0.43769 0.43960 0.44248 0.44327 0.45123 0.45978 0.46363 0.46889 0.48170 0.48502 0.48535 0.48653 0.49475 0.49893 0.50104 0.80301 RFO step: Lambda=-1.53784052D-07. 1 2 3 0.00127247 0.00000252 0.00000000 0.00000037 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 R51 R52 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 2.66851 2.66760 1.93094 2.66881 2.67849 1.92948 2.65681 2.72944 2.65650 2.72448 2.73746 2.70786 2.71384 2.73979 2.70309 2.71520 2.71095 2.70544 2.71098 2.70601 2.68045 2.69834 2.68279 2.68495 2.06375 2.06863 2.06028 2.62539 2.07485 2.62862 2.07359 2.07201 2.07214 2.65810 2.07283 2.66623 2.07077 2.64049 2.07201 2.64041 2.07361 2.64184 2.07297 2.64166 2.07295 2.07038 2.70506 2.07080 2.70584 2.07087 2.07014 2.06991 2.30557 1.99012 1.98746 2.24499 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2.70580 2.07087 2.07013 2.06990 2.30560 1.99014 1.98742 2.24482 2.01896 2.01691 2.19181 2.01974 2.07117 2.15790 2.04722 2.07741 2.09424 2.06761 2.12132 2.09040 2.06735 2.12531 2.06080 2.08642 2.13596 2.06282 2.08469 2.13563 2.15965 2.04100 2.08101 2.11423 2.06932 2.09802 2.11015 2.11547 2.05699 2.11091 2.09557 2.07590 2.09850 2.10729 2.07409 2.11638 2.07391 2.09288 2.10969 2.07575 2.09768 2.11338 2.07782 2.09195 2.11505 2.07639 2.09170 2.09397 2.09141 2.09781 2.08044 2.09705 2.10546 2.10830 2.07964 2.09516 2.10952 2.07595 2.09759 2.10700 2.07541 2.10078 2.10860 2.07483 2.09974 2.11364 2.08345 2.08578 2.10447 2.09200 2.08670 2.10334 2.09374 2.08610 2.09257 2.10069 2.08992 2.09278 2.10075 2.08965 0.27992 -2.89524 -2.87082 0.23721 0.27539 -2.92615 -2.85707 0.22458 -0.34728 2.83360 2.71434 -0.38796 -0.58299 2.61941 2.63849 -0.44229 3.12721 0.02277 0.02009 -3.08436 -3.11306 0.03436 -0.00258 -3.13835 -3.11186 -0.01388 -0.01020 3.08778 3.10732 -0.04649 0.00314 3.13251 0.00568 -3.13335 3.14156 0.00253 -0.02174 3.08392 3.12575 -0.05178 -0.00286 3.12431 3.13293 -0.02309 0.00601 3.13809 -3.11944 0.01264 0.00557 -3.09289 3.13047 0.03200 -0.00729 3.11739 -3.13240 -0.00772 0.01166 -3.13964 -3.13257 -0.00069 0.00008 -3.14093 -3.13884 0.00334 -0.01312 3.13852 3.13828 0.00674 -0.00738 3.13766 3.12428 -0.01386 3.10929 0.05613 0.02894 -3.02422 -3.08096 0.06426 0.00351 -3.13446 -3.11507 -0.06024 -0.03527 3.01956 3.09018 -0.07440 0.00881 3.12742 -0.01344 3.13794 3.12226 -0.00954 0.00870 3.14016 -3.12052 0.01094 -0.03027 3.13802 3.10768 -0.00721 0.02403 3.13889 -3.09446 0.02040 0.00058 3.13585 -3.12646 0.00880 -0.00351 3.13653 -3.12798 0.01206 -0.00241 -3.14040 3.13859 0.00060 -0.00348 -3.14034 3.13461 -0.00224 0.00210 3.14012 -3.13318 0.00483 0.00905 -3.13725 -3.13099 0.00589 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000014 0.004847 0.001274 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.667694e-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 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 28 3 9 31 4 10 32 11 14 12 15 7 11 20 8 12 21 16 22 17 23 13 18 13 19 29 30 33 16 34 17 35 36 37 24 38 24 39 25 40 26 41 27 42 28 43 44 27 45 28 46 47 48 1.4121 1.4116 1.0218 1.4123 1.4174 1.021 1.4059 1.4444 1.4058 1.4417 1.4486 1.4329 1.4361 1.4498 1.4304 1.4368 1.4346 1.4317 1.4346 1.432 1.4184 1.4279 1.4197 1.4208 1.0921 1.0947 1.0903 1.3893 1.098 1.391 1.0973 1.0965 1.0965 1.4066 1.0969 1.4109 1.0958 1.3973 1.0965 1.3972 1.0973 1.398 1.097 1.3979 1.097 1.0956 1.4315 1.0958 1.4319 1.0959 1.0955 1.0954 -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 = -0.0001|-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 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 3 3 9 4 4 10 1 1 11 2 2 12 7 7 11 8 8 12 5 5 16 6 6 17 1 1 13 2 2 13 3 3 5 4 4 6 9 9 10 3 3 16 4 4 17 7 7 14 8 8 15 9 9 24 10 10 24 5 5 25 6 6 26 7 7 27 8 8 28 18 18 19 20 20 27 21 21 28 22 22 25 23 23 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 9 31 31 10 32 32 11 14 14 12 15 15 11 20 20 12 21 21 16 22 22 17 23 23 13 18 18 13 19 19 5 29 29 6 30 30 10 33 33 16 34 34 17 35 35 14 36 36 15 37 37 24 38 38 24 39 39 25 40 40 26 41 41 27 42 42 28 43 43 19 44 44 27 45 45 28 46 46 25 47 47 26 48 48 132.0997 114.0254 113.8728 128.6286 115.6784 115.556 125.5836 115.7129 118.6765 123.6311 117.2889 119.0418 119.9887 118.4648 121.5457 119.7692 118.452 121.772 118.0782 119.5434 122.3782 118.1987 119.4423 122.3565 123.7337 116.9406 119.2379 121.1465 118.5535 120.2102 120.8988 121.2063 117.8624 120.9371 120.0699 118.9462 120.2347 120.7356 118.839 121.2525 118.8305 119.9161 120.8678 118.9387 120.1898 121.0902 119.044 119.8633 121.1797 118.9663 119.8513 119.9699 119.8242 120.2056 119.1974 120.1511 120.6385 120.7966 119.1503 120.0483 120.8659 118.9405 120.186 120.7224 118.9129 120.3646 120.8144 118.8758 120.3095 121.103 119.3742 119.5033 120.5777 119.8669 119.5544 120.5133 119.9655 119.5212 119.8947 120.3647 119.7403 119.9075 120.3689 119.723 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 31 31 3 3 31 31 10 10 32 32 4 4 32 32 1 1 14 14 1 1 11 11 2 2 15 15 2 2 12 12 11 11 20 20 7 7 20 20 7 7 11 11 12 12 21 21 8 8 21 21 8 8 12 12 5 5 22 22 5 5 16 16 6 6 23 23 6 6 17 17 1 1 18 18 1 1 13 13 2 2 19 19 2 2 13 13 3 3 34 34 4 4 35 35 9 9 38 38 10 10 39 39 5 5 40 40 6 6 41 41 7 7 42 42 8 8 43 43 20 20 45 45 21 21 46 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 3 3 3 3 9 9 9 9 4 4 4 4 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 7 7 7 7 11 11 11 11 20 20 20 20 8 8 8 8 12 12 12 12 21 21 21 21 16 16 16 16 22 22 22 22 17 17 17 17 23 23 23 23 13 13 13 13 18 18 18 18 13 13 13 13 19 19 19 19 16 16 16 16 17 17 17 17 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 11 14 11 14 13 18 13 18 12 15 12 15 13 19 13 19 5 29 5 29 16 34 16 34 6 30 6 30 17 35 17 35 16 22 16 22 3 29 3 29 25 40 25 40 17 23 17 23 4 30 4 30 26 41 26 41 14 36 14 36 27 42 27 42 15 37 15 37 28 43 28 43 10 33 10 33 24 38 24 38 9 33 9 33 24 39 24 39 7 36 7 36 8 37 8 37 19 44 19 44 18 44 18 44 27 45 27 45 28 46 28 46 25 47 25 47 26 48 26 48 22 47 22 47 23 48 23 15.9634 -165.9604 -164.6066 13.4695 15.7738 -167.6667 -163.6568 12.9027 -20.0476 162.2257 155.4686 -22.2581 -33.2744 150.1638 151.2048 -25.357 179.1914 1.313 1.1671 -176.7114 -178.3732 1.9562 -0.1565 -179.8271 -178.2812 -0.7938 -0.5921 176.8953 178.0082 -2.6955 0.1732 179.4695 0.3015 -179.5356 179.992 0.1549 -1.245 176.7025 179.0742 -2.9783 -0.1798 179.0185 179.5057 -1.296 0.356 179.7953 -178.7181 0.7212 0.3241 -177.191 179.3665 1.8513 -0.403 178.5943 -179.4575 -0.4602 0.6997 -179.881 -179.4681 -0.0488 0.0011 -179.9612 -179.8287 0.209 -0.7775 179.8169 179.8005 0.3949 -0.4278 179.7709 178.9872 -0.814 178.1548 3.2309 1.67 -173.254 -176.5003 3.6874 0.2209 -179.5915 -178.5181 -3.4986 -2.0128 173.0066 177.0403 -4.2639 0.4453 179.1411 -0.7859 179.7995 178.8812 -0.5334 0.5223 179.9227 -178.7653 0.6352 -1.8072 179.8059 178.0043 -0.3826 1.4693 179.8541 -177.2201 1.1648 0.0481 179.6762 -179.143 0.4851 -0.22 179.6969 -179.2049 0.712 -0.1359 -179.925 179.8259 0.0368 -0.1987 -179.9248 179.5998 -0.1264 0.1126 179.903 -179.5166 0.2738 0.5298 -179.7423 -179.3875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2915999999998 AuxInfo=1/0/N:27,28,25,26,24,22,23,20,21,18,19,16,17,14,15,11,12,13,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:48NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5;s6;s1;s2;s3s5;s4s6;s9s10;s3;s4;s7s14;s8s15;s9;s10;s5;s6;s7;s8;s18s19;s20;s21;s22s25;s23s26;s11;s12;s1;s2;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.946124 0.000000 1.420434 5.438755 0.000000 5.438744 1.420454 5.572512 0.000000 3.761337 6.211569 2.432163 5.783269 0.000000 6.211830 3.761354 5.783533 2.432165 4.940735 0.000000 4.240558 7.349113 2.823639 6.968670 1.420227 6.164890 0.000000 7.349116 4.240573 6.968699 2.823636 6.164730 1.420226 7.283903 0.000000 1.414637 3.738116 2.543478 4.467431 4.502890 5.677785 5.275531 6.742608 0.000000 3.738109 1.414631 4.467409 2.543504 5.677535 4.503012 6.742557 5.275570 2.420541 0.000000 2.469472 5.142058 1.381645 4.982764 1.426857 4.728428 2.463261 6.002193 3.088830 4.415430 0.000000 5.142359 2.469484 4.983045 1.381648 4.728368 1.426860 6.002339 2.463260 4.415719 3.088978 4.113117 0.000000 2.474910 2.474938 3.072690 3.072712 4.421088 4.421295 5.399434 5.399467 1.405231 1.405241 3.113853 3.114122 0.000000 2.425917 6.723245 1.441057 6.809711 2.824040 6.873873 2.437109 7.989882 3.755851 5.774710 2.449625 6.220704 4.377715 0.000000 6.722996 2.425933 6.809516 1.441051 6.873507 2.824043 7.989734 2.437110 5.774538 3.755777 6.220290 2.449626 4.377562 7.948696 0.000000 3.687459 7.545326 2.431860 7.398368 2.456368 7.022941 1.431710 8.115729 4.940985 6.754282 2.822034 6.633335 5.352550 1.368313 8.456403 0.000000 7.545112 3.687475 7.398203 2.431855 7.022620 2.456368 8.115594 1.431709 6.754154 4.940945 6.632987 2.822033 5.352436 8.456395 1.368314 8.760985 0.000000 2.406942 4.219790 3.749212 5.252779 5.807460 6.762338 6.542836 7.778254 1.416048 2.807900 4.386738 5.406988 2.451976 4.820122 6.522173 6.093035 7.642222 0.000000 4.219782 2.406928 5.252732 3.749267 6.762096 5.807602 7.778169 6.542923 2.807886 1.416052 5.406730 4.386880 2.451976 6.522288 4.820111 7.642291 6.093057 2.428822 0.000000 4.961367 6.462696 3.748281 5.776990 1.431922 4.380058 2.455011 5.593523 5.457553 6.178858 2.492891 4.525281 5.113088 4.255616 6.758305 3.760846 6.672783 6.745896 7.343661 0.000000 6.463205 4.961379 5.777508 3.748283 4.380356 1.431920 5.593905 2.455011 6.179287 5.457728 4.525667 2.492892 5.113424 6.758871 4.255618 6.673294 3.760846 7.344047 6.746082 3.468272 0.000000 5.669495 8.501561 4.252585 7.956136 2.460771 6.793066 1.429122 7.819505 6.684036 8.019768 3.766171 6.896296 6.717162 3.746764 8.861924 2.497565 8.793428 7.962136 9.116096 2.812840 6.004638 0.000000 8.501580 5.669511 7.956185 4.252583 6.792971 2.460771 7.819528 1.429123 8.019834 6.684082 6.896218 3.766171 6.717203 8.862060 3.746765 8.793555 2.497565 9.116199 7.962235 6.004365 2.812841 8.114118 0.000000 3.686333 3.686327 4.944125 4.944180 6.795274 6.795470 7.670844 7.670942 2.422380 2.422390 5.373881 5.374079 2.812441 6.103416 6.103364 7.338924 7.338915 1.392975 1.392975 7.567242 7.567527 9.068794 9.068909 0.000000 6.175683 7.711318 4.867380 6.907824 2.435232 5.218636 2.814261 6.271157 6.778119 7.508595 3.742930 5.634186 6.443539 5.074223 7.747275 4.245776 7.470093 8.077627 8.701723 1.372150 4.103440 2.425691 6.393110 8.930755 0.000000 7.711756 6.175697 6.908277 4.867382 5.218943 2.435231 6.271520 2.814263 7.508968 6.778274 5.634548 3.742932 6.443818 7.747767 5.074226 7.470549 4.245777 8.702077 8.077807 4.103548 1.372152 6.393389 2.425692 8.931026 4.312195 0.000000 6.480045 8.658242 5.076071 7.932004 2.824372 6.396593 2.432750 7.380980 7.316346 8.346597 4.251103 6.744864 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8.692478 8.055047 4.556265 1.397245 7.299005 2.449573 8.900219 5.027063 0.000000 6.550132 8.888471 5.150191 8.242130 2.860747 6.968333 2.459485 7.786882 7.465090 8.605891 4.293583 7.246828 7.358554 4.918386 8.936756 3.783665 8.736822 8.808606 9.789443 2.456918 6.262247 1.398004 7.923978 9.863003 1.431455 6.455387 0.000000 8.765035 6.540446 8.180634 5.146576 6.694911 2.861396 7.974899 2.460785 8.418836 7.376816 6.846923 4.291672 7.264193 9.242203 4.922261 9.153807 3.784348 9.534695 8.631058 5.533588 2.456457 8.219307 1.397905 9.621221 5.906124 1.431870 7.314999 0.000000 2.801770 4.336077 2.181819 4.082311 2.169949 3.880708 3.469871 5.126636 2.989642 3.815443 1.092092 3.235301 2.625969 3.455886 5.268159 3.931022 5.691464 4.337073 4.942923 2.707611 3.887471 4.655788 6.082838 5.139237 4.099099 5.075112 4.906914 6.067158 0.000000 4.445168 2.745994 4.477235 2.171763 4.553358 2.181763 5.954620 3.477422 3.742042 2.846377 3.643229 1.094671 2.680163 5.882364 3.451856 6.482464 3.931873 4.677216 4.004051 4.489505 2.729750 6.998997 4.667090 4.779528 5.792321 4.120953 6.937628 4.924416 2.554489 0.000000 1.021811 5.776534 2.052585 6.417310 4.512563 7.294336 4.737087 8.455474 2.050444 4.499514 3.352399 6.193235 3.347686 2.495648 7.703298 3.877680 8.602411 2.507183 4.724089 5.815006 7.541616 6.143950 9.616578 3.901649 6.973738 8.808676 7.119572 9.776352 3.774226 5.408614 0.000000 5.769198 1.021038 6.427103 2.070437 7.328274 4.514693 8.539004 4.774921 4.499994 2.073684 6.185054 3.333255 3.317485 7.770541 2.575824 8.697900 3.949378 4.757604 2.600891 7.543818 5.799829 9.719528 6.184872 3.983727 8.840245 6.971370 9.856891 7.141231 5.346541 3.699346 6.505271 0.000000 2.770336 2.691874 2.935093 2.857445 3.810375 3.871263 4.937496 4.829937 2.186618 2.167321 2.612130 2.746124 1.090251 4.282596 4.050652 5.095569 4.873080 3.448918 3.438843 4.352588 4.552949 6.181788 6.076917 3.909346 5.703110 5.837751 6.503656 6.502254 1.992860 2.409684 3.741732 3.624596 0.000000 2.605314 7.385752 2.195710 7.752490 3.933093 8.179627 3.452920 9.297772 3.984932 6.297672 3.440048 7.354606 4.958062 1.097961 8.917237 2.158052 9.605718 4.728142 6.787843 5.368915 8.207658 4.666602 10.266313 6.101000 6.185113 9.283179 5.896143 10.264343 4.360475 6.647495 2.242236 8.189284 4.901474 0.000000 7.240521 2.637217 7.514582 2.193999 7.730823 3.938406 8.996641 3.456256 6.208204 4.018601 6.926458 3.441292 4.829680 8.800936 1.097297 9.449736 2.161956 6.813161 4.908479 7.573117 5.374899 9.941376 4.670489 6.252900 8.666448 6.191303 9.801931 5.900710 6.068285 4.351575 8.108638 2.364201 4.596849 9.400994 0.000000 4.574647 8.820276 3.461805 8.825511 3.466759 8.631107 2.188036 9.678602 5.934375 7.978053 3.936589 8.185112 6.560716 2.156242 9.845562 1.096460 10.226459 6.943560 8.748874 4.661716 8.363932 2.744998 10.358541 8.279092 4.921776 9.145820 4.136301 10.121575 5.027350 7.578548 4.556117 9.715150 6.136873 2.482864 10.468409 0.000000 8.623520 4.594072 8.532039 3.457369 8.005768 3.468578 9.312887 2.187254 7.823219 5.923200 7.591266 3.934555 6.408403 9.756545 2.157704 10.096443 1.096527 8.677472 7.017110 7.405060 4.662627 9.963188 2.743447 8.317116 8.213367 4.922234 9.481349 4.134810 6.721825 5.028324 9.594790 4.648327 5.857205 10.550857 2.488620 11.109730 0.000000 2.631889 5.344426 4.017286 6.347416 6.357625 7.713279 6.854579 8.835114 2.190892 3.927786 5.002872 6.394172 3.449929 4.760830 7.662983 6.128017 8.773770 1.096897 3.445103 7.473966 8.163700 8.278512 10.139016 2.175823 8.763533 9.537612 9.125528 10.452745 4.974218 5.608300 2.283607 5.835983 4.360318 4.474796 7.904952 6.827147 9.756693 0.000000 5.353710 2.666580 6.429853 3.987931 7.961613 6.150823 9.032854 6.785150 3.944652 2.187134 6.598387 4.778076 3.455435 7.711008 4.900313 8.881814 6.211457 3.446183 1.095807 8.487094 7.160285 10.370316 8.197695 2.183410 9.873498 8.477221 10.746000 8.943602 5.884673 4.582873 5.798663 2.433473 4.342268 7.877563 4.784602 9.837577 6.994986 4.349127 0.000000 5.150649 5.859625 4.133022 5.028811 2.190575 3.568651 3.472207 4.579943 5.454739 5.827401 2.732722 3.884843 4.868823 4.913029 5.778371 4.658817 5.593560 6.806969 7.107961 1.096461 2.937725 3.935425 4.973753 7.516947 2.165395 3.536414 3.451325 4.541005 2.478107 3.657075 6.057517 6.834832 3.978521 5.993536 6.751359 5.618002 6.472304 7.443009 7.918027 0.000000 5.949378 5.120528 5.444386 4.133238 4.367950 2.189613 5.754422 3.473088 5.718596 5.332147 4.192809 2.732991 4.903779 6.592716 4.918028 6.715741 4.660222 6.786380 6.467741 3.619030 1.097307 6.375383 3.935538 7.109395 4.549042 2.167532 5.882511 3.452855 3.325180 2.498817 6.896897 6.015993 4.344632 7.561706 5.997558 7.750536 5.618424 7.554543 7.030605 2.609922 0.000000 6.316988 9.691116 4.949242 9.326483 3.477528 8.502694 2.184395 9.414023 7.511319 9.142322 4.676066 8.476793 7.764551 4.125028 10.157250 2.741786 10.196521 8.728083 10.159749 3.936013 7.959710 1.096970 9.755993 9.958902 3.448547 8.376981 2.169838 9.282527 5.613356 8.025880 6.597209 10.641221 7.066264 4.829087 10.914520 2.517852 10.987627 8.813016 11.202797 5.032377 7.457073 0.000000 9.493704 6.320020 9.081246 4.942774 7.901136 3.477732 9.184722 2.184249 8.947724 7.455789 7.872462 4.672021 7.620575 10.203571 4.126204 10.248301 2.741052 9.984396 8.675533 6.908638 3.935285 9.531313 1.096959 9.854820 7.382697 3.448589 8.732426 2.169153 7.054576 5.622609 10.513026 6.655683 6.890555 11.153460 4.832459 11.227711 2.515322 11.001649 8.809512 5.940770 5.032474 10.574993 0.000000 4.584346 4.607609 5.940434 5.887585 8.017223 7.748763 8.797785 8.659703 3.444544 3.435296 6.585132 6.329220 3.919037 6.955142 7.035137 8.288284 8.305832 2.165802 2.171062 8.884912 8.487202 10.219710 10.055831 1.095596 10.263027 9.878306 10.875782 10.599052 6.186471 5.764470 4.587832 4.698488 5.004557 6.810301 7.038955 9.093133 9.187871 2.495879 2.509002 8.574593 8.070620 10.886775 10.798411 0.000000 7.165367 8.257140 5.906779 7.324433 3.455772 5.557698 3.938647 6.221976 7.730870 8.281624 4.663946 6.212068 7.266408 6.182556 7.831035 5.372752 7.354428 9.105525 9.574541 2.162924 4.669606 3.436617 6.092797 9.927008 1.095822 4.531167 2.190280 5.311736 4.798614 6.103462 7.944890 9.199094 6.329588 7.262747 8.791467 6.001052 8.027800 9.629863 10.397156 2.492033 4.508753 4.348270 6.884503 10.980959 0.000000 8.243343 7.146410 7.519384 5.907672 5.824556 3.457718 7.027268 3.941183 8.125450 7.620280 6.147984 4.665987 7.242052 8.469330 6.189246 8.260057 5.375180 9.254108 8.816130 4.592648 2.163972 7.177192 3.436753 9.558519 4.848957 1.095856 6.232839 2.190322 5.478431 4.823310 9.192226 7.932956 6.532592 9.521457 7.269255 9.185067 6.001116 10.024050 9.286887 3.696512 2.496365 8.222578 4.347736 10.525448 4.236252 0.000000 7.627607 9.904587 6.222312 9.197276 3.956137 7.791664 3.454571 8.518451 8.559085 9.671916 5.389010 8.188262 8.439811 5.897913 9.813044 4.676285 9.511873 9.900665 10.872027 3.442866 7.013557 2.168592 8.505037 10.958283 2.192009 7.025198 1.095470 7.807721 5.983198 7.928382 8.167346 10.863923 7.565088 6.825864 10.684511 4.847497 10.193181 10.201758 11.819183 4.347512 6.690243 2.506286 9.254579 11.971037 2.515402 6.700156 0.000000 9.765645 7.618741 9.108833 6.218217 7.454739 3.956668 8.657655 3.455487 9.475183 8.470919 7.746079 5.386990 8.339036 10.101793 5.901002 9.907170 4.676263 10.609405 9.725110 6.194444 3.442362 8.748095 2.168449 10.713842 6.352028 2.192098 7.718897 1.095351 7.027898 6.001305 10.771494 8.192564 7.552164 11.147561 6.829835 10.830675 4.844969 11.513760 10.024748 5.280637 4.349473 9.778613 2.505281 11.690845 5.603812 2.514939 8.075789 0.000000 0.1807343 0.1504376 0.0863673 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= 310 310 310 310 310 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 112276 LenC2= 18161 LenP2D= 55722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.89D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 312 312 312 312 312 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1110.38837328820 -1110.51762413052 -0.129250842320 -1110.69346934109 -0.175845210572 -1110.01402754126 0.679441799833 -1110.71098124192 -0.696953700662 -1110.78872952586 -0.077748283938 -1110.78940892945 -0.000679403590 -1110.78946191216 -0.000052982707 -1110.78947083846 -0.000008926303 -1110.78949858085 -0.000027742394 -1110.78952909611 -0.000030515254 -1110.78952591716 0.000003178944 -1110.78952961551 -0.000003698347 -1110.78952963155 -0.000000016043 -1110.78952963299 -0.000000001432 -1110.78952963306 -0.000000000070 -1110.78952963310 -0.000000000049 -1110.78952963 17 1.106025730064e+03 -7.214421348081e+03 2.680423210779e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329686 IEndB= 329686 NGot= 939524096 MDV= 939313771 LenX= 939313771 LenY= 939210930 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.33353703e-03 -6.05463449e-01 -2.76742001e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004692185 0.009003441 -0.000671806 0.004722138 0.008999043 -0.000683140 0.009342964 -0.025320559 -0.005887345 -0.009425133 -0.025293584 -0.005871969 -0.012823337 -0.003686826 0.007574488 0.012815624 -0.003726804 0.007571714 0.013274738 0.005111109 -0.008724082 -0.013260130 0.005151420 -0.008722660 0.018531208 -0.002344457 0.000077314 -0.018525156 -0.002282795 0.000091372 -0.005684096 0.011893530 0.003713805 0.005723345 0.011872331 0.003708334 -0.000004230 0.004761479 -0.001509544 -0.007637429 -0.009636095 0.003891652 0.007604000 -0.009661885 0.003889044 0.006274261 0.014933873 -0.000543351 -0.006225767 0.014955602 -0.000544164 0.000866008 0.002231510 -0.000341601 -0.000861377 0.002236921 -0.000340838 -0.004535710 -0.016012370 0.002250893 0.004483619 -0.016021461 0.002253285 0.007927325 -0.012105421 -0.007249542 -0.007966413 -0.012080003 -0.007247746 -0.000020505 -0.012642325 0.001900589 0.002515420 0.015977674 0.001289613 -0.002460204 0.015986210 0.001290103 -0.006452284 0.014102429 0.006373782 0.006499358 0.014080323 0.006369897 -0.001178455 -0.001385581 0.002613436 0.001177822 -0.001394221 0.002614825 -0.000941109 -0.000224581 -0.000664112 0.000937914 -0.000233691 -0.000666766 -0.000005690 -0.000064276 -0.001795403 0.002183581 -0.004842999 -0.002594141 -0.002198919 -0.004835115 -0.002592673 0.003230946 0.000734373 -0.002060995 -0.003229479 0.000745730 -0.002059989 0.007761944 -0.002171974 0.001351163 -0.007769442 -0.002145899 0.001356504 0.005985204 0.000187188 0.000853577 -0.005984774 0.000205803 0.000858905 0.004280673 0.001286443 -0.002623177 -0.004277554 0.001301032 -0.002622608 -0.000003975 -0.002900744 0.000987776 -0.003048496 0.002853357 0.002359956 0.003058042 0.002842794 0.002358459 0.002187931 0.004776632 -0.000791440 -0.002172216 0.004783417 -0.000791394 0.025320559 0.007249130 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1110.80359591472 -1110.80363416384 -0.000038249120 -1110.80364021408 -0.000006050237 -1110.80372692805 -0.000086713969 -1110.80375356219 -0.000026634139 -1110.80374185422 0.000011707965 -1110.80375495701 -0.000013102786 -1110.80375542068 -0.000000463671 -1110.80375542229 -0.000000001607 -1110.80375542236 -0.000000000075 -1110.80375542242 -0.000000000054 -1110.80375542 11 1.104982339732e+03 -7.132638465170e+03 2.640092331182e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329686 IEndB= 329686 NGot= 939524096 MDV= 939313771 LenX= 939313771 LenY= 939210930 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.032906 -14.028271 -9.955611 -9.953638 -9.953150 -9.952495 -9.915658 -9.912608 -9.911335 -9.909728 -9.909330 -9.909260 -9.909001 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.15905 0.83121 0.81167 0.77189 0.96816 0.96561 1.19922 0.16865 0.15939 0.49372 1.15904 0.83122 0.80942 0.77051 0.98988 0.96547 1.17971 0.20096 0.16647 0.46725 1.17438 0.81408 0.76313 0.31543 0.92310 0.84066 0.80916 -0.19561 -0.08874 0.14893 1.17439 0.81408 0.76351 0.32512 0.87810 0.82694 0.86579 -0.01226 -0.05250 -0.04969 1.17436 0.81379 0.75432 0.46282 0.90367 0.92478 0.77367 -0.27477 -0.09974 0.17232 1.17437 0.81380 0.75479 0.45883 0.85136 0.91175 0.83904 -0.10288 -0.09663 -0.01136 1.17433 0.81386 0.75374 0.44609 0.90011 0.92173 0.79225 -0.28957 -0.07377 0.17722 1.17433 0.81386 0.75375 0.44645 0.85717 0.91200 0.84456 -0.11552 -0.07363 0.00837 1.17440 0.81406 0.76537 0.31748 0.84983 0.90979 0.80882 -0.11606 -0.16544 0.13433 1.17440 0.81405 0.76426 0.33183 0.85144 0.91492 0.80108 -0.12313 -0.15552 0.14083 1.17426 0.81394 0.74219 0.57032 0.92875 0.90170 0.81644 0.19382 0.14645 0.26869 1.17427 0.81397 0.74298 0.56371 0.89122 0.90405 0.85115 0.24396 0.15218 0.24117 1.17423 0.81404 0.74163 0.54533 0.88717 0.94157 0.83347 0.11273 0.22079 0.25953 1.17434 0.81408 0.74572 0.57016 0.89104 0.93751 0.79769 0.10568 0.19434 0.25472 1.17434 0.81407 0.74568 0.56960 0.86017 0.92275 0.84296 0.16568 0.18566 0.19894 1.17438 0.81400 0.75310 0.54647 0.92543 0.92040 0.76713 0.16935 0.10531 0.24263 1.17438 0.81400 0.75322 0.54858 0.86463 0.91176 0.83543 0.19887 0.12509 0.18445 1.17430 0.81415 0.74240 0.56031 0.92510 0.88792 0.82505 0.20183 0.10957 0.26185 1.17430 0.81414 0.74264 0.55681 0.92523 0.89349 0.81969 0.20458 0.10928 0.26238 1.17437 0.81395 0.75205 0.55893 0.92729 0.91614 0.77279 0.18628 0.07237 0.25113 1.17437 0.81400 0.75142 0.54931 0.86383 0.91011 0.84285 0.21922 0.10620 0.20092 1.17438 0.81402 0.75275 0.54781 0.92582 0.91556 0.77044 0.20173 0.06433 0.25059 1.17439 0.81401 0.75300 0.55080 0.86411 0.90321 0.84336 0.22081 0.07865 0.21367 1.17442 0.81414 0.75715 0.50993 0.91148 0.92541 0.76658 -0.05277 0.13533 0.23063 1.17441 0.81413 0.75448 0.53223 0.90602 0.93596 0.76144 0.04130 0.09715 0.23435 1.17442 0.81414 0.75435 0.53234 0.84756 0.91743 0.83832 0.11166 0.07824 0.18207 1.17440 0.81417 0.75282 0.52998 0.89960 0.93654 0.77152 0.01011 0.12526 0.23621 1.17440 0.81417 0.75270 0.52953 0.84933 0.92535 0.83373 0.10264 0.15239 0.11592 0.51648 0.24029 0.51452 0.21798 0.50012 0.19951 0.49794 0.20319 0.51427 0.19590 0.51590 0.26329 0.51535 0.25595 0.51579 0.24912 0.51570 0.24867 0.51541 0.26033 0.51487 0.25078 0.51597 0.22965 0.51575 0.24244 0.51635 0.24729 0.51620 0.24643 0.51631 0.26064 0.51614 0.25690 0.51630 0.25508 0.51629 0.25814 0.51616 0.25717 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 N N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.528573 -0.539927 0.495473 0.466532 0.394765 0.406930 0.384014 0.378653 0.507425 0.485852 -0.556568 -0.578656 -0.530488 -0.485273 -0.479856 -0.418213 -0.410411 -0.502483 -0.502540 -0.425296 -0.432240 -0.417425 -0.416009 -0.172298 -0.251481 -0.250518 -0.250624 -0.250171 0.243224 0.267509 0.300374 0.298864 0.289831 0.220803 0.228701 0.235085 0.235628 0.224259 0.234351 0.254382 0.241810 0.236358 0.237375 0.223041 0.226959 0.228617 0.225572 0.226667 0.00000 2.83710681e-03 -7.90371831e-01 -2.27644235e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0072 -2.0089 -0.5786 2.0906 -140.2663 -139.4388 -169.2638 -2.7378 5.7829 1.6549 9.3900 10.2175 -19.6075 -2.7378 5.7829 1.6549 44.8274 -15.0382 -2.4521 -5.9684 -36.7579 -75.0669 -16.8817 2.3166 17.8207 -14.8321 -8061.2600 -6541.9893 -648.8446 -46.7061 244.0592 -35.1277 -123.0561 172.2962 -49.3796 -2268.7860 -1622.7383 -1392.4552 -77.3019 57.0789 -13.3744 0 -1110.8037554 6.891E-9 2.706E-5 6.981259,7.5964497,-14.5777087,-2.0354735,4.2994497,1.2303462 C01 [X(C26H20N2)] 0.0028371 -0.7903718 -0.2276442 @ -0.000051638 0.000001507 -0.000020349 -0.000016349 0.000006417 -0.000067487 -0.000023091 -0.000053349 0.000022574 -0.000026866 -0.000070194 -0.000032501 -0.000016578 -0.000008509 -0.000016989 0.000033102 -0.000038988 -0.000008462 0.000013600 0.000022387 0.000030731 -0.000042063 0.000031148 0.000012655 0.000042934 0.000055090 -0.000027329 -0.000016336 -0.000014641 0.000112544 0.000032137 0.000012580 0.000014952 -0.000019149 0.000075578 0.000021879 0.000009457 0.000016925 -0.000052498 0.000022071 0.000059774 -0.000006937 0.000002878 0.000053316 0.000031701 0.000005271 -0.000025324 -0.000043288 0.000034044 0.000001000 -0.000020849 -0.000037742 -0.000062489 -0.000044085 0.000034955 -0.000030333 -0.000050018 0.000004729 -0.000015386 0.000031720 -0.000027602 -0.000010057 0.000027816 0.000011682 -0.000018139 -0.000001990 -0.000007021 -0.000022577 -0.000016698 0.000011636 0.000060595 0.000102984 -0.000000506 0.000008032 -0.000012213 0.000013711 0.000014206 -0.000001674 -0.000015202 0.000013825 0.000003152 0.000010206 0.000019435 0.000015334 -0.000009331 0.000008950 0.000000372 0.000004221 0.000001848 -0.000010188 0.000002857 -0.000010964 0.000026482 -0.000002832 0.000003441 -0.000004789 -0.000012719 -0.000003646 0.000011418 0.000002237 -0.000012601 -0.000003534 -0.000006533 -0.000009307 0.000004285 0.000006792 -0.000009043 0.000005534 -0.000002357 -0.000000718 -0.000003793 -0.000014252 -0.000013658 -0.000004849 0.000011393 -0.000004437 -0.000024839 -0.000002735 0.000005269 -0.000009142 0.000021489 0.000001585 -0.000006291 0.000002773 -0.000008171 0.000002446 0.000004273 0.000004526 0.000005958 0.000002399 -0.000023241 -0.000008405 -0.000000790 -0.000006641 0.000006078 0.000005269 0.000000071 0.000003400 0.000006846 -0.000003955 0.000006249 -0.000001273 -0.000001134 -0.000001066 340.2915999999998 AuxInfo=1/0/N:27,28,25,26,24,22,23,20,21,18,19,16,17,14,15,11,12,13,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:48NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5;s6;s1;s2;s3s5;s4s6;s9s10;s3;s4;s7s14;s8s15;s9;s10;s5;s6;s7;s8;s18s19;s20;s21;s22s25;s23s26;s11;s12;s1;s2;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000235623 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C26H20N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 340.2915999999998 0 1 AuxInfo=1/0/N:27,28,25,26,24,22,23,20,21,18,19,16,17,14,15,11,12,13,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:48NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5;s6;s1;s2;s3s5;s4s6;s9s10;s3;s4;s7s14;s8s15;s9;s10;s5;s6;s7;s8;s18s19;s20;s21;s22s25;s23s26;s11;s12;s1;s2;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1444.inp" -scrdir="/scratch/" chk=000235623-Freq.chk nprocshared=4 mem=7GB #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 000235623 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000034 0.025185 0.008866 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.248110e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2276.7600716724 320 752 320 95 95 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2915999999998 AuxInfo=1/0/N:27,28,25,26,24,22,23,20,21,18,19,16,17,14,15,11,12,13,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:48NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5;s6;s1;s2;s3s5;s4s6;s9s10;s3;s4;s7s14;s8s15;s9;s10;s5;s6;s7;s8;s18s19;s20;s21;s22s25;s23s26;s11;s12;s1;s2;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.965244 0.000000 1.412114 5.522881 0.000000 5.486364 1.412272 5.711367 0.000000 3.799568 6.340669 2.469620 5.952265 0.000000 6.282838 3.783899 6.003523 2.467744 5.267733 0.000000 4.286809 7.576980 2.879495 7.294537 1.448603 6.698672 0.000000 7.441419 4.283341 7.168410 2.873460 6.350226 1.449836 7.729874 0.000000 1.411632 3.763699 2.580619 4.504694 4.614808 5.715887 5.391665 6.814240 0.000000 3.777716 1.417395 4.574847 2.550055 5.860898 4.523705 6.979677 5.327156 2.460772 0.000000 2.506229 5.202301 1.405926 5.047273 1.432937 4.864760 2.495358 6.045562 3.192548 4.549244 0.000000 5.206323 2.483904 5.190557 1.405759 5.056900 1.430416 6.474925 2.491486 4.451363 3.101751 4.287375 0.000000 2.495705 2.471043 3.163555 3.106947 4.558778 4.495732 5.602172 5.487866 1.418431 1.419673 3.204716 3.182485 0.000000 2.418686 6.896905 1.444357 7.087134 2.835230 7.276607 2.458966 8.400786 3.787650 5.931291 2.451872 6.565840 4.527236 0.000000 6.773133 2.437237 6.916244 1.441731 6.918735 2.841245 8.243283 2.461547 5.825520 3.784200 6.182619 2.454075 4.410579 8.229351 0.000000 3.710320 7.782411 2.469504 7.757071 2.472389 7.562898 1.434574 8.637636 5.016908 6.971299 2.840164 7.094560 5.551850 1.389297 8.800560 0.000000 7.622208 3.721873 7.543865 2.464004 7.087389 2.475022 8.433009 1.434591 6.824760 4.989984 6.601072 2.838040 5.417665 8.807257 1.391006 9.189016 0.000000 2.420345 4.247606 3.788903 5.268831 5.968099 6.748202 6.659094 7.817539 1.427899 2.831033 4.551325 5.393175 2.455479 4.798031 6.573706 6.123422 7.703128 0.000000 4.258156 2.439854 5.347801 3.746053 6.973346 5.777813 7.994667 6.565970 2.849159 1.420815 5.585454 4.353080 2.462536 6.618023 4.864154 7.800385 6.141634 2.453486 0.000000 5.008748 6.558149 3.788417 5.868008 1.436100 4.626888 2.478688 5.607251 5.586641 6.359282 2.503782 4.810844 5.229199 4.271033 6.657784 3.778682 6.547348 6.961607 7.593091 0.000000 6.551438 4.988130 6.060907 3.789142 4.909186 1.436820 6.310479 2.480202 6.216787 5.478300 4.780008 2.504973 5.205482 7.226923 4.277639 7.327296 3.781107 7.306523 6.692987 4.028832 0.000000 5.718423 8.755316 4.310861 8.321808 2.488634 7.416706 1.431657 8.341445 6.806153 8.275785 3.797945 7.428680 6.930516 3.777920 9.147858 2.511434 9.156565 8.086679 9.352064 2.839054 6.863478 0.000000 8.595200 5.715246 8.161910 4.305142 6.973092 2.488681 8.295751 1.431959 8.088997 6.736466 6.925274 3.794142 6.808182 9.302760 3.780400 9.359388 2.511453 9.149032 7.981349 5.985255 2.838334 8.690128 0.000000 3.715270 3.727551 5.014407 4.955951 7.002638 6.767321 7.839974 7.702492 2.454405 2.442372 5.570431 5.346359 2.823446 6.124691 6.162720 7.419039 7.401815 1.406606 1.410908 7.837834 7.507412 9.252220 9.093305 0.000000 6.245024 7.872487 4.933258 7.094032 2.463646 5.620315 2.842876 6.432718 6.930907 7.736261 3.778900 6.026590 6.607060 5.112525 7.744203 4.276945 7.458941 8.305053 8.984651 1.397285 4.861034 2.449139 6.539241 9.219795 0.000000 7.822185 6.228371 7.200214 4.932766 5.698077 2.465087 7.000228 2.845396 7.571388 6.826934 5.849090 3.779384 6.558576 8.253373 5.118774 8.167858 4.279401 8.692477 8.055047 4.556265 1.397244 7.299005 2.449573 8.900218 5.027063 0.000000 6.550132 8.888472 5.150192 8.242130 2.860746 6.968333 2.459486 7.786882 7.465090 8.605891 4.293584 7.246829 7.358554 4.918386 8.936757 3.783665 8.736822 8.808606 9.789443 2.456918 6.262247 1.398004 7.923978 9.863003 1.431454 6.455387 0.000000 8.765035 6.540447 8.180634 5.146577 6.694911 2.861396 7.974899 2.460786 8.418836 7.376816 6.846922 4.291672 7.264193 9.242203 4.922262 9.153807 3.784349 9.534694 8.631058 5.533589 2.456457 8.219307 1.397905 9.621221 5.906125 1.431870 7.314999 0.000000 2.801769 4.336077 2.181819 4.082311 2.169950 3.880708 3.469871 5.126635 2.989642 3.815443 1.092091 3.235301 2.625968 3.455886 5.268158 3.931022 5.691464 4.337072 4.942922 2.707611 3.887470 4.655789 6.082837 5.139236 4.099100 5.075111 4.906915 6.067158 0.000000 4.445168 2.745994 4.477235 2.171762 4.553359 2.181763 5.954620 3.477421 3.742042 2.846378 3.643229 1.094670 2.680164 5.882364 3.451856 6.482464 3.931873 4.677216 4.004051 4.489506 2.729750 6.998997 4.667089 4.779528 5.792321 4.120953 6.937628 4.924416 2.554489 0.000000 1.021812 5.776534 2.052586 6.417310 4.512564 7.294337 4.737087 8.455474 2.050444 4.499515 3.352399 6.193236 3.347685 2.495648 7.703298 3.877680 8.602411 2.507183 4.724089 5.815006 7.541616 6.143950 9.616578 3.901649 6.973738 8.808676 7.119572 9.776352 3.774226 5.408614 0.000000 5.769198 1.021038 6.427103 2.070437 7.328274 4.514693 8.539004 4.774921 4.499994 2.073684 6.185053 3.333255 3.317486 7.770541 2.575823 8.697900 3.949377 4.757603 2.600891 7.543818 5.799829 9.719528 6.184872 3.983727 8.840245 6.971369 9.856891 7.141231 5.346540 3.699346 6.505271 0.000000 2.770335 2.691874 2.935093 2.857445 3.810375 3.871264 4.937495 4.829937 2.186617 2.167321 2.612130 2.746124 1.090250 4.282596 4.050652 5.095569 4.873080 3.448917 3.438843 4.352588 4.552949 6.181788 6.076917 3.909345 5.703110 5.837751 6.503656 6.502255 1.992860 2.409685 3.741732 3.624596 0.000000 2.605314 7.385752 2.195710 7.752490 3.933093 8.179627 3.452920 9.297772 3.984932 6.297673 3.440048 7.354606 4.958061 1.097961 8.917237 2.158052 9.605718 4.728143 6.787843 5.368915 8.207658 4.666601 10.266313 6.101000 6.185113 9.283179 5.896143 10.264344 4.360476 6.647496 2.242236 8.189284 4.901474 0.000000 7.240521 2.637218 7.514583 2.194000 7.730823 3.938406 8.996641 3.456255 6.208205 4.018601 6.926458 3.441293 4.829681 8.800937 1.097297 9.449736 2.161955 6.813161 4.908479 7.573117 5.374899 9.941376 4.670489 6.252900 8.666448 6.191303 9.801931 5.900710 6.068284 4.351575 8.108639 2.364201 4.596849 9.400995 0.000000 4.574647 8.820276 3.461805 8.825511 3.466759 8.631107 2.188035 9.678602 5.934374 7.978053 3.936590 8.185112 6.560716 2.156242 9.845562 1.096459 10.226459 6.943560 8.748874 4.661715 8.363932 2.744997 10.358541 8.279092 4.921776 9.145819 4.136301 10.121575 5.027350 7.578548 4.556118 9.715150 6.136873 2.482864 10.468409 0.000000 8.623520 4.594073 8.532039 3.457370 8.005769 3.468578 9.312887 2.187254 7.823219 5.923200 7.591267 3.934556 6.408404 9.756545 2.157704 10.096444 1.096528 8.677472 7.017110 7.405060 4.662627 9.963189 2.743447 8.317116 8.213368 4.922234 9.481350 4.134810 6.721825 5.028324 9.594791 4.648327 5.857206 10.550857 2.488620 11.109730 0.000000 2.631889 5.344426 4.017286 6.347416 6.357626 7.713280 6.854579 8.835114 2.190892 3.927786 5.002872 6.394173 3.449930 4.760830 7.662983 6.128017 8.773770 1.096897 3.445103 7.473966 8.163701 8.278512 10.139016 2.175823 8.763533 9.537612 9.125528 10.452745 4.974218 5.608301 2.283606 5.835983 4.360318 4.474796 7.904953 6.827147 9.756694 0.000000 5.353711 2.666580 6.429854 3.987931 7.961614 6.150824 9.032854 6.785149 3.944653 2.187134 6.598387 4.778077 3.455436 7.711008 4.900313 8.881814 6.211457 3.446183 1.095807 8.487094 7.160285 10.370317 8.197695 2.183410 9.873499 8.477221 10.746001 8.943603 5.884674 4.582873 5.798663 2.433473 4.342268 7.877564 4.784603 9.837577 6.994986 4.349128 0.000000 5.150648 5.859625 4.133022 5.028811 2.190575 3.568650 3.472207 4.579942 5.454738 5.827401 2.732722 3.884843 4.868823 4.913029 5.778371 4.658817 5.593560 6.806968 7.107961 1.096461 2.937725 3.935425 4.973752 7.516946 2.165395 3.536414 3.451326 4.541005 2.478107 3.657075 6.057518 6.834831 3.978522 5.993536 6.751359 5.618002 6.472305 7.443009 7.918028 0.000000 5.949377 5.120528 5.444386 4.133238 4.367950 2.189613 5.754421 3.473088 5.718596 5.332147 4.192808 2.732991 4.903779 6.592716 4.918029 6.715740 4.660223 6.786379 6.467741 3.619030 1.097308 6.375383 3.935538 7.109394 4.549042 2.167532 5.882511 3.452855 3.325179 2.498817 6.896897 6.015993 4.344632 7.561706 5.997558 7.750535 5.618425 7.554544 7.030606 2.609922 0.000000 6.316987 9.691116 4.949242 9.326482 3.477528 8.502694 2.184396 9.414023 7.511319 9.142322 4.676067 8.476793 7.764551 4.125028 10.157249 2.741786 10.196521 8.728083 10.159749 3.936013 7.959710 1.096970 9.755992 9.958902 3.448546 8.376980 2.169838 9.282526 5.613357 8.025879 6.597209 10.641221 7.066264 4.829087 10.914520 2.517852 10.987627 8.813017 11.202798 5.032377 7.457073 0.000000 9.493704 6.320020 9.081247 4.942774 7.901137 3.477732 9.184722 2.184249 8.947724 7.455789 7.872461 4.672021 7.620576 10.203571 4.126205 10.248301 2.741052 9.984395 8.675533 6.908638 3.935285 9.531314 1.096960 9.854820 7.382698 3.448590 8.732426 2.169154 7.054576 5.622608 10.513026 6.655683 6.890556 11.153460 4.832458 11.227711 2.515321 11.001649 8.809512 5.940770 5.032474 10.574993 0.000000 4.584346 4.607608 5.940434 5.887585 8.017223 7.748763 8.797785 8.659702 3.444544 3.435296 6.585132 6.329220 3.919037 6.955142 7.035136 8.288284 8.305832 2.165802 2.171062 8.884912 8.487202 10.219710 10.055830 1.095597 10.263027 9.878305 10.875782 10.599052 6.186471 5.764470 4.587832 4.698488 5.004557 6.810301 7.038955 9.093133 9.187871 2.495880 2.509002 8.574593 8.070620 10.886775 10.798411 0.000000 7.165367 8.257140 5.906779 7.324433 3.455771 5.557698 3.938646 6.221976 7.730870 8.281624 4.663946 6.212068 7.266408 6.182556 7.831035 5.372751 7.354428 9.105525 9.574541 2.162923 4.669606 3.436617 6.092796 9.927007 1.095822 4.531167 2.190280 5.311736 4.798614 6.103462 7.944891 9.199094 6.329588 7.262747 8.791467 6.001051 8.027800 9.629863 10.397156 2.492033 4.508753 4.348269 6.884503 10.980959 0.000000 8.243344 7.146411 7.519384 5.907673 5.824557 3.457718 7.027268 3.941183 8.125451 7.620280 6.147985 4.665987 7.242052 8.469331 6.189247 8.260057 5.375180 9.254108 8.816131 4.592648 2.163972 7.177192 3.436752 9.558519 4.848958 1.095856 6.232839 2.190321 5.478431 4.823310 9.192227 7.932955 6.532593 9.521458 7.269255 9.185067 6.001116 10.024051 9.286888 3.696512 2.496365 8.222578 4.347736 10.525448 4.236253 0.000000 7.627606 9.904588 6.222312 9.197276 3.956136 7.791664 3.454571 8.518451 8.559085 9.671916 5.389010 8.188262 8.439811 5.897913 9.813044 4.676285 9.511874 9.900665 10.872026 3.442866 7.013557 2.168592 8.505037 10.958282 2.192009 7.025198 1.095470 7.807721 5.983198 7.928382 8.167346 10.863923 7.565088 6.825864 10.684511 4.847496 10.193182 10.201758 11.819184 4.347512 6.690242 2.506285 9.254580 11.971036 2.515402 6.700156 0.000000 9.765644 7.618741 9.108833 6.218217 7.454738 3.956667 8.657655 3.455487 9.475182 8.470918 7.746078 5.386989 8.339036 10.101792 5.901002 9.907170 4.676263 10.609404 9.725109 6.194444 3.442361 8.748095 2.168448 10.713841 6.352028 2.192098 7.718897 1.095350 7.027897 6.001304 10.771494 8.192563 7.552165 11.147560 6.829835 10.830674 4.844969 11.513760 10.024748 5.280637 4.349472 9.778613 2.505281 11.690844 5.603813 2.514938 8.075790 0.000000 C26H20N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2915999999998 AuxInfo=1/0/N:27,28,25,26,24,22,23,20,21,18,19,16,17,14,15,11,12,13,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:48NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5;s6;s1;s2;s3s5;s4s6;s9s10;s3;s4;s7s14;s8s15;s9;s10;s5;s6;s7;s8;s18s19;s20;s21;s22s25;s23s26;s11;s12;s1;s2;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1807343 0.1504376 0.0863673 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 112276 LenC2= 18161 LenP2D= 55722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.89D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 312 312 312 312 312 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1110.42500724318 -1110.53970548298 -0.114698239795 -1110.69918081437 -0.159475331396 -1110.11232334628 0.586857468094 -1110.74183650085 -0.629513154571 -1110.80138640276 -0.059549901915 -1110.80357298087 -0.002186578111 -1110.80366318862 -0.000090207745 -1110.80367079276 -0.000007604143 -1110.80372039088 -0.000049598116 -1110.80375389840 -0.000033507521 -1110.80374848999 0.000005408413 -1110.80375471739 -0.000006227405 -1110.80375488189 -0.000000164503 -1110.80375488326 -0.000000001363 -1110.80375488341 -0.000000000157 -1110.80375488348 -0.000000000065 -1110.80375488 17 1.104982426207e+03 -7.132638970708e+03 2.640092717946e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330214 IEndB= 330214 NGot= 939524096 MDV= 939313243 LenX= 939313243 LenY= 939210402 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523292 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= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.14D-14 1.00D-09 XBig12= 1.67D+03 1.40D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.14D-14 1.00D-09 XBig12= 2.31D+02 2.34D+00. 144 vectors produced by pass 2 Test12= 2.14D-14 1.00D-09 XBig12= 1.72D+00 7.53D-02. 144 vectors produced by pass 3 Test12= 2.14D-14 1.00D-09 XBig12= 5.25D-04 1.24D-03. 109 vectors produced by pass 4 Test12= 2.14D-14 1.00D-09 XBig12= 9.74D-08 1.83D-05. 19 vectors produced by pass 5 Test12= 2.14D-14 1.00D-09 XBig12= 8.33D-12 1.91D-07. 3 vectors produced by pass 6 Test12= 2.14D-14 1.00D-09 XBig12= 3.90D-15 3.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.14D-13 Solved reduced A of dimension 707 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 331.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 352.353 -2.341 486.534 -19.446 -3.929 156.251 656.372 -17.9291053 .875 -63.270 -32.661 300.351 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9395.100S 2017-12-17T09:09:32.000+01:00 -14.03290 -14.02827 -9.95561 -9.95363 -9.95314 -9.95250 -9.91565 -9.91261 -9.91133 -9.90972 -9.90933 -9.90926 -9.90900 -9.90894 -9.90752 -9.90412 -9.90346 -9.90164 -9.90155 -9.90149 -9.90054 -9.89985 -9.89973 -9.89937 -9.89877 -9.89853 -9.89776 -9.89627 -0.87668 -0.87107 -0.79137 -0.78810 -0.76872 -0.74216 -0.73393 -0.69957 -0.69757 -0.68696 -0.68159 -0.66200 -0.65448 -0.64926 -0.63845 -0.58233 -0.58092 -0.56319 -0.55524 -0.54649 -0.53884 -0.53293 -0.53033 -0.49543 -0.48939 -0.47924 -0.46133 -0.45802 -0.44928 -0.44446 -0.43644 -0.42571 -0.40402 -0.40099 -0.40029 -0.39625 -0.39290 -0.38310 -0.37822 -0.37352 -0.37171 -0.36615 -0.36469 -0.36104 -0.35820 -0.35263 -0.34091 -0.33554 -0.33369 -0.32633 -0.32077 -0.31295 -0.30258 -0.30185 -0.29943 -0.28996 -0.28507 -0.27612 -0.26259 -0.25148 -0.24769 -0.22527 -0.22353 -0.20118 -0.19676 -0.16962 -0.16298 -0.06775 -0.06460 -0.04331 -0.04183 -0.02471 -0.01599 -0.00674 -0.00108 0.04406 0.05498 0.06177 0.06911 0.07960 0.09314 0.09796 0.10307 0.10573 0.11260 0.11472 0.12130 0.12554 0.12732 0.13294 0.13605 0.13710 0.14338 0.14429 0.15235 0.15522 0.16391 0.16993 0.17345 0.17765 0.18481 0.19269 0.19757 0.20403 0.21033 0.21687 0.22107 0.22637 0.23288 0.23531 0.23699 0.23983 0.24213 0.25223 0.25760 0.25894 0.26319 0.26713 0.27055 0.27179 0.27851 0.28594 0.29143 0.29736 0.29967 0.30756 0.31275 0.31812 0.32541 0.32768 0.33205 0.33657 0.34144 0.34334 0.34720 0.35092 0.35293 0.35642 0.35948 0.36263 0.36330 0.36861 0.37119 0.37335 0.37413 0.37660 0.37945 0.38182 0.38419 0.38856 0.39197 0.39435 0.39789 0.39835 0.40475 0.40609 0.41096 0.41214 0.41754 0.41798 0.42070 0.42139 0.42607 0.42996 0.43585 0.43937 0.44478 0.45190 0.45411 0.46117 0.46476 0.46894 0.47720 0.48140 0.48635 0.48933 0.49180 0.51320 0.51697 0.53014 0.53819 0.54160 0.56125 0.56854 0.57421 0.58358 0.58543 0.59520 0.60026 0.60362 0.60955 0.61856 0.62663 0.63363 0.63800 0.64180 0.64603 0.65323 0.65679 0.67541 0.68717 0.69191 0.71011 0.71694 0.72409 0.73617 0.75221 0.76795 0.77774 0.78398 0.78506 0.82106 0.82829 0.84598 0.86896 0.88541 0.89938 0.90460 0.91948 0.92771 0.93546 0.93982 0.94767 0.96080 0.97002 0.98108 0.98427 0.99549 0.99694 1.00176 1.00571 1.01291 1.01483 1.02087 1.05167 1.07995 1.09537 1.09881 1.11224 1.11940 1.13834 1.15115 1.15647 1.15744 1.17331 1.18596 1.19459 1.21869 1.22941 1.24256 1.25423 1.25955 1.30757 1.34093 1.35725 1.39104 1.40945 1.44635 1.45212 1.47002 1.48163 1.48897 1.51776 1.54501 22.26508 22.28244 22.32925 22.47292 22.48272 22.55346 22.56256 22.56789 22.57365 22.58201 22.58577 22.58954 22.59106 22.65115 22.68048 22.68844 22.69696 22.70158 22.70535 22.74490 22.74763 22.76682 22.77667 22.78518 22.80030 22.80773 31.53203 31.55016 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 N N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.528589 -0.539911 0.495510 0.466564 0.394771 0.406973 0.384020 0.378673 0.507382 0.485851 -0.556594 -0.578702 -0.530514 -0.485235 -0.479850 -0.418219 -0.410424 -0.502445 -0.502544 -0.425303 -0.432237 -0.417411 -0.416013 -0.172277 -0.251458 -0.250535 -0.250650 -0.250185 0.243208 0.267518 0.300374 0.298855 0.289830 0.220795 0.228683 0.235079 0.235627 0.224260 0.234351 0.254374 0.241793 0.236360 0.237376 0.223039 0.226950 0.228625 0.225583 0.226672 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 N N C C C C C C C C C C C C C C C C C C C C C C C C C C -0.228215 -0.241056 0.495510 0.466564 0.394771 0.406973 0.384020 0.378673 0.507382 0.485851 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.3221 25.0416 31.8825 48.5599 55.8129 67.9479 113.4266 130.7744 179.1087 186.0233 187.3126 208.9049 241.7464 261.2602 266.9700 296.6893 305.2900 324.9929 391.0734 400.4682 400.9988 404.3287 443.2255 471.7959 475.1944 476.5007 504.7655 508.0317 511.7330 521.1534 532.2297 537.2393 550.9920 589.0063 600.9076 613.9659 635.4128 644.2258 649.4555 654.2460 680.9148 711.3438 740.4369 755.5919 757.2571 760.1481 761.2357 772.4692 782.4075 784.1586 802.6985 816.8042 820.4116 849.0642 849.5806 859.8630 880.5231 894.9928 908.8114 912.8709 924.2833 948.9380 950.4256 954.8414 955.4782 957.7581 967.2108 969.2214 980.3204 986.6354 989.2340 992.7339 1023.0302 1024.7426 1096.4004 1123.4297 1126.1204 1157.3336 1161.9614 1170.7895 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