Gaussian 09 GINC-KIMIK2035 CBGUSER 000198998 EM64L-G09RevD.01 2-Nov-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 308.2514999999998 0 1 AuxInfo=1/0/N:21,22,17,19,18,20,25,13,15,14,16,23,24,5,6,8,9,10,11,7,12,4,3,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,21.3,22.2,23.2/rA:47NNN2N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s2s5;s2s6;s7;s7;s2s3s4;s10;s11;s10;s11;s13;s14;s15;s16;s17s19;s18s20;s4;s3;s23s24;s5;s5;s6;s6;s7;s8;s8;s9;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13082.inp" -scrdir="/scratch/" chk=000198998.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 000198998 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 14 14 14 14 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 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 5 6 7 8 9 12 12 24 12 23 8 26 27 9 28 29 10 11 30 31 32 33 34 13 15 14 16 17 35 18 36 19 37 20 38 21 39 22 40 21 41 22 42 43 44 25 45 25 46 47 1.5031 1.5031 1.5109 1.4921 1.4921 1.4006 1.3924 1.3526 1.3924 1.3526 1.5415 1.113 1.1113 1.5415 1.1113 1.113 1.5226 1.5226 1.1268 1.114 1.1146 1.1146 1.114 1.4027 1.4027 1.4027 1.4027 1.398 1.088 1.398 1.088 1.3968 1.0912 1.3968 1.0912 1.398 1.0886 1.3981 1.0886 1.3989 1.0887 1.3989 1.0887 1.0879 1.0879 1.4036 1.0978 1.4036 1.0978 1.0826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 5 5 6 8 8 9 12 12 1 1 1 8 8 26 1 1 1 9 9 28 1 1 1 10 10 11 2 2 2 5 5 31 2 2 2 6 6 33 7 7 13 7 7 14 2 2 3 10 10 17 11 11 18 10 10 19 11 11 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 4 4 25 3 3 25 23 23 24 1 1 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 6 7 7 9 12 12 24 23 8 26 27 26 27 27 9 28 29 28 29 29 10 11 30 11 30 30 5 31 32 31 32 32 6 33 34 33 34 34 13 15 15 14 16 16 3 4 4 17 35 35 18 36 36 19 37 37 20 38 38 21 39 39 22 40 40 21 41 41 22 42 42 19 43 43 20 44 44 25 45 45 25 46 46 24 47 47 109.6789 110.6888 110.6897 111.1769 118.688 118.6873 117.0994 117.0993 109.3396 108.5692 113.1222 108.9209 109.9816 106.7966 109.3405 113.1223 108.5702 109.9804 108.922 106.7947 110.5457 110.5472 110.1629 108.095 108.7138 108.7143 111.5256 110.6427 106.8086 110.2647 110.352 107.098 111.5255 106.8087 110.6428 110.3525 110.2632 107.0991 119.0755 121.2842 119.6303 119.0774 121.2828 119.6297 118.1849 118.1836 123.3643 120.0473 120.3737 119.5781 120.0475 120.3712 119.5804 120.1124 119.5113 120.3755 120.1128 119.5106 120.3759 120.2168 119.8015 119.9817 120.217 119.8035 119.9795 120.1875 119.8501 119.9621 120.1872 119.8484 119.9642 119.8054 120.1083 120.0862 119.8057 120.1059 120.0883 122.6199 115.8556 121.523 122.62 115.8572 121.5214 117.137 121.4318 121.4304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 24 24 12 12 23 23 12 12 1 1 1 26 26 26 27 27 27 1 1 1 28 28 28 29 29 29 1 1 11 11 30 30 1 1 10 10 30 30 7 7 15 15 7 7 13 13 7 7 16 16 7 7 14 14 10 10 35 35 11 11 36 36 10 10 37 37 11 11 38 38 13 13 39 39 14 14 40 40 15 15 41 41 16 16 42 42 4 4 45 45 3 3 46 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 24 24 12 12 23 23 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 8 26 27 8 26 27 9 28 29 9 28 29 10 11 30 10 11 30 5 31 32 5 31 32 6 33 34 6 33 34 3 4 3 4 2 4 25 46 2 3 25 45 2 31 32 2 31 32 2 31 32 2 33 34 2 33 34 2 33 34 13 15 13 15 13 15 14 16 14 16 14 16 17 35 17 35 19 37 19 37 18 36 18 36 20 38 20 38 21 39 21 39 22 40 22 40 21 41 21 41 22 42 22 42 19 43 19 43 20 44 20 44 17 43 17 43 18 44 18 44 24 47 24 47 23 47 23 47 -60.2811 -178.9948 62.6513 177.2972 58.5836 -59.7704 60.2806 -62.651 178.9967 -177.2983 59.7701 -58.5822 -59.2642 -178.9148 60.9097 178.9059 59.2553 -60.9202 -54.662 -177.7866 65.9816 88.3559 -34.7687 -151.0004 54.6609 -65.9834 177.7835 -88.3574 150.9983 34.7652 -162.9864 22.749 -22.7356 162.9998 -171.1493 2.7966 -1.0352 179.3926 171.1497 -2.7963 1.0345 -179.3921 57.4611 -179.199 -61.0849 175.956 -60.7042 57.41 -67.3205 56.0194 174.1335 -57.4595 61.0869 179.2018 67.3221 -174.1315 -56.0166 -175.9567 -57.4103 60.7046 136.7679 -44.3893 -102.115 76.7277 15.7295 -165.4278 -136.7494 44.4065 102.1344 -76.7096 -15.7097 165.4462 178.8528 -0.7988 -0.0095 -179.6611 -178.9502 1.3755 -0.1137 -179.7881 -178.8544 0.7974 0.0091 179.6609 178.9538 -1.3705 0.116 179.7918 0.1066 -179.8288 179.7609 -0.1744 -0.108 179.8269 -179.7626 0.1723 0.1405 179.9811 179.812 -0.3474 -0.1428 -179.9842 -179.8157 0.3428 -0.0803 -179.9741 179.855 -0.0389 0.0817 179.9754 -179.8531 0.0406 -0.0433 179.8505 -179.8837 0.0101 0.0438 -179.8499 179.8851 -0.0087 0.5591 -179.7472 -178.9904 0.7033 -0.5588 179.7475 178.9896 -0.7041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 274 282 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 47 47 47 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= 18915 NPrTT= 96732 LenC2= 16169 LenP2D= 50434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 7.64D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00164 0.00478 0.00660 0.00787 0.01005 0.01174 0.01621 0.01650 0.01664 0.01726 0.01832 0.02010 0.02045 0.02057 0.02078 0.02089 0.02095 0.02102 0.02106 0.02107 0.02109 0.02112 0.02114 0.02115 0.02115 0.02117 0.02121 0.02124 0.02133 0.02165 0.02252 0.02328 0.02576 0.03948 0.04432 0.04594 0.04700 0.05174 0.05328 0.05939 0.06003 0.06050 0.06260 0.06636 0.07933 0.08676 0.08904 0.08937 0.08976 0.09015 0.09921 0.12600 0.14777 0.15862 0.15899 0.15977 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16002 0.16010 0.16018 0.16075 0.16282 0.17642 0.20569 0.21809 0.21992 0.22002 0.22011 0.22038 0.22116 0.22395 0.23179 0.23332 0.23570 0.24943 0.25073 0.25215 0.25616 0.26208 0.27195 0.27456 0.28974 0.30101 0.30677 0.30927 0.31391 0.31616 0.32113 0.32155 0.32186 0.32369 0.32452 0.32479 0.32654 0.32740 0.33166 0.33924 0.33925 0.34648 0.34724 0.34966 0.34971 0.34976 0.35003 0.35042 0.35046 0.35056 0.35188 0.35396 0.35761 0.41602 0.41643 0.41700 0.41774 0.42420 0.43991 0.45234 0.45357 0.45538 0.45624 0.45820 0.45879 0.46024 0.46073 0.46532 0.48807 0.50545 0.51980 0.55125 RFO step: Lambda=-3.63654966D-09. 1 2 0.00090153 0.00000046 0.00000028 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 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 2.81508 2.81730 2.82662 2.78631 2.78555 2.60289 2.61847 2.56553 2.61814 2.56566 2.91057 2.08309 2.11535 2.90904 2.11529 2.08354 2.90721 2.90752 2.11969 2.07937 2.09666 2.09660 2.07926 2.67429 2.68031 2.67493 2.67951 2.67265 2.07375 2.67117 2.07392 2.66612 2.07005 2.66714 2.07077 2.67020 2.07101 2.67112 2.07104 2.67523 2.07131 2.67437 2.07138 2.07079 2.07083 2.67475 2.07235 2.67468 2.07236 2.06347 1.90471 1.96591 1.95971 2.00053 2.14221 2.14045 2.03065 2.03048 1.92989 1.90757 1.93835 1.89964 1.90440 1.88302 1.93053 1.93656 1.90681 1.90456 1.90203 1.88241 1.94382 1.94571 1.92344 1.90825 1.86809 1.87151 1.92648 1.88938 1.90503 1.94038 1.90060 1.90155 1.92517 1.90539 1.88944 1.90153 1.93990 1.90200 2.09630 2.11231 2.07400 2.08949 2.11848 2.07411 2.05105 2.05150 2.18064 2.10773 2.08587 2.08959 2.10796 2.08551 2.08971 2.10437 2.07760 2.10111 2.10395 2.07399 2.10509 2.09543 2.09243 2.09532 2.09542 2.09235 2.09540 2.09918 2.09078 2.09322 2.09946 2.09068 2.09304 2.08563 2.09861 2.09895 2.08543 2.09837 2.09938 2.14977 2.01839 2.11502 2.14960 2.01838 2.11521 2.02522 2.12906 2.12891 -1.05054 -3.14135 1.06633 3.04371 0.95289 -1.12262 1.05233 -1.06397 -3.13717 -3.03832 1.12857 -0.94463 -0.95785 -3.09444 1.11271 -3.11660 1.03000 -1.04604 -0.91224 -3.03962 1.17606 2.23252 0.10514 -1.96236 0.91289 -1.17599 3.03891 -2.23186 1.96243 -0.10585 -3.13990 0.00116 0.00511 -3.13701 -3.13848 0.00368 0.00033 -3.14092 3.13812 -0.00404 0.00040 -3.14152 0.96806 3.06504 -1.12291 3.06364 -1.12257 0.97266 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-0.00001 0.00000 -0.00018 -0.00024 0.00001 -0.00005 -0.00001 -0.00003 -0.00003 -0.00005 0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00004 0.00002 0.00002 -0.00003 0.00008 0.00003 -0.00002 -0.00002 0.00002 0.00002 0.00003 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00004 0.00000 0.00001 0.00005 0.00001 0.00000 0.00001 0.00000 -0.00012 -0.00010 -0.00009 -0.00007 0.00024 0.00022 -0.00010 -0.00012 2.81504 2.81728 2.82661 2.78627 2.78552 2.60288 2.61847 2.56553 2.61815 2.56566 2.91057 2.08309 2.11536 2.90903 2.11530 2.08354 2.90721 2.90750 2.11970 2.07937 2.09667 2.09660 2.07926 2.67429 2.68031 2.67493 2.67949 2.67265 2.07375 2.67116 2.07391 2.66612 2.07004 2.66715 2.07077 2.67020 2.07100 2.67113 2.07104 2.67523 2.07131 2.67436 2.07138 2.07079 2.07083 2.67475 2.07235 2.67468 2.07236 2.06347 1.90470 1.96600 1.95968 2.00052 2.14222 2.14044 2.03065 2.03048 1.92989 1.90757 1.93836 1.89961 1.90441 1.88301 1.93053 1.93657 1.90682 1.90458 1.90202 1.88240 1.94383 1.94569 1.92344 1.90832 1.86804 1.87151 1.92651 1.88939 1.90503 1.94036 1.90061 1.90151 1.92519 1.90539 1.88945 1.90155 1.93989 1.90198 2.09630 2.11232 2.07401 2.08945 2.11852 2.07411 2.05104 2.05150 2.18064 2.10773 2.08586 2.08960 2.10796 2.08550 2.08971 2.10437 2.07767 2.10104 2.10395 2.07401 2.10507 2.09542 2.09243 2.09531 2.09542 2.09235 2.09540 2.09918 2.09078 2.09323 2.09946 2.09068 2.09304 2.08563 2.09860 2.09894 2.08543 2.09837 2.09938 2.14977 2.01839 2.11502 2.14960 2.01838 2.11521 2.02522 2.12905 2.12891 -1.05053 -3.14133 1.06635 3.04369 0.95290 -1.12261 1.05235 -1.06397 -3.13716 -3.03822 1.12864 -0.94454 -0.95737 -3.09403 1.11313 -3.11614 1.03038 -1.04565 -0.91219 -3.03957 1.17615 2.23243 0.10505 -1.96241 0.91286 -1.17605 3.03887 -2.23176 1.96252 -0.10574 -3.13977 0.00121 0.00509 -3.13712 -3.13853 0.00373 0.00013 -3.14080 3.13827 -0.00398 0.00039 -3.14157 0.96804 3.06504 -1.12298 3.06361 -1.12257 0.97260 -1.16882 0.92818 3.02335 -0.97002 1.12122 -3.06591 1.16513 -3.02682 -0.93076 -3.06657 -0.97534 1.12072 2.33296 -0.84514 -1.79218 1.31291 0.22956 -2.94854 -2.49814 0.69465 1.62810 -1.46230 -0.39142 2.80137 3.09972 -0.04474 -0.00617 3.13256 -3.10499 0.05219 0.00056 -3.12545 -3.08363 0.05366 0.00807 -3.13783 3.08805 -0.07221 -0.00279 3.12014 0.00537 3.14149 -3.13336 0.00277 -0.00566 3.14016 3.14024 0.00287 0.00586 -3.13825 3.13167 -0.01245 -0.00490 3.13785 -3.12750 0.01525 0.00110 3.13947 -3.13501 0.00336 -0.00210 -3.13956 3.13526 -0.00221 -0.00667 3.13814 3.13744 -0.00093 0.00734 -3.13838 -3.13541 0.00206 0.00298 -3.13927 -3.13823 0.00271 -0.00326 3.13899 3.13764 -0.00330 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.005307 0.000902 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.192910e-08 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 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 5 6 7 8 9 12 12 24 12 23 8 26 27 9 28 29 10 11 30 31 32 33 34 13 15 14 16 17 35 18 36 19 37 20 38 21 39 22 40 21 41 22 42 43 44 25 45 25 46 47 1.4897 1.4909 1.4958 1.4745 1.474 1.3774 1.3856 1.3576 1.3855 1.3577 1.5402 1.1023 1.1194 1.5394 1.1194 1.1026 1.5384 1.5386 1.1217 1.1004 1.1095 1.1095 1.1003 1.4152 1.4184 1.4155 1.4179 1.4143 1.0974 1.4135 1.0975 1.4109 1.0954 1.4114 1.0958 1.413 1.0959 1.4135 1.0959 1.4157 1.0961 1.4152 1.0961 1.0958 1.0958 1.4154 1.0966 1.4154 1.0966 1.0919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 5 5 6 8 8 9 12 12 1 1 1 8 8 26 1 1 1 9 9 28 1 1 1 10 10 11 2 2 2 5 5 31 2 2 2 6 6 33 7 7 13 7 7 14 2 2 3 10 10 17 11 11 18 10 10 19 11 11 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 4 4 25 3 3 25 23 23 24 1 1 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 6 7 7 9 12 12 24 23 8 26 27 26 27 27 9 28 29 28 29 29 10 11 30 11 30 30 5 31 32 31 32 32 6 33 34 33 34 34 13 15 15 14 16 16 3 4 4 17 35 35 18 36 36 19 37 37 20 38 38 21 39 39 22 40 40 21 41 41 22 42 42 19 43 43 20 44 44 25 45 45 25 46 46 24 47 47 109.1319 112.6383 112.283 114.6217 122.7394 122.6386 116.3479 116.3381 110.5746 109.2955 111.0591 108.8411 109.1143 107.8889 110.6113 110.957 109.2523 109.1232 108.9784 107.8543 111.3724 111.4812 110.2052 109.3348 107.0336 107.2299 110.3791 108.2535 109.1499 111.1757 108.8962 108.9511 110.3044 109.1709 108.2572 108.9499 111.1481 108.9766 120.1094 121.0265 118.8315 119.7191 121.3797 118.8377 117.5164 117.5422 124.9414 120.7639 119.5115 119.7244 120.7772 119.4908 119.7315 120.5717 119.0375 120.3846 120.5474 118.831 120.6129 120.0593 119.8872 120.0528 120.0589 119.883 120.0576 120.2742 119.7928 119.9329 120.2902 119.7874 119.9224 119.4976 120.2413 120.2608 119.4862 120.2275 120.2859 123.1726 115.6454 121.182 123.1629 115.6446 121.1925 116.0364 121.9859 121.9776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 24 24 12 12 23 23 12 12 1 1 1 26 26 26 27 27 27 1 1 1 28 28 28 29 29 29 1 1 11 11 30 30 1 1 10 10 30 30 7 7 15 15 7 7 13 13 7 7 16 16 7 7 14 14 10 10 35 35 11 11 36 36 10 10 37 37 11 11 38 38 13 13 39 39 14 14 40 40 15 15 41 41 16 16 42 42 4 4 45 45 3 3 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 24 24 12 12 23 23 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 8 26 27 8 26 27 9 28 29 9 28 29 10 11 30 10 11 30 5 31 32 5 31 32 6 33 34 6 33 34 3 4 3 4 2 4 25 46 2 3 25 45 2 31 32 2 31 32 2 31 32 2 33 34 2 33 34 2 33 34 13 15 13 15 13 15 14 16 14 16 14 16 17 35 17 35 19 37 19 37 18 36 18 36 20 38 20 38 21 39 21 39 22 40 22 40 21 41 21 41 22 42 22 42 19 43 19 43 20 44 20 44 17 43 17 43 18 44 18 44 24 47 24 47 23 47 23 -60.1913 -179.9861 61.096 174.3915 54.5966 -64.3212 60.2939 -60.9609 -179.7463 -174.083 64.6622 -54.1233 -54.8809 -177.2982 63.7534 -178.5681 59.0146 -59.9338 -52.2676 -174.1575 67.3834 127.9138 6.024 -112.4352 52.3049 -67.3795 174.1168 -127.8764 112.4392 -6.0645 -179.9032 0.0667 0.2927 -179.7374 -179.8217 0.2109 0.0189 -179.9614 179.8013 -0.2313 0.0231 -179.996 55.4659 175.6141 -64.3383 175.5336 -64.3183 55.7294 -66.9658 53.1824 173.23 -55.5769 64.2411 -175.6621 66.757 -173.425 -53.3282 -175.7007 -55.8828 64.214 133.7493 -48.353 -102.6051 75.2926 13.2319 -168.8704 -143.0993 39.8329 93.3193 -83.7485 -22.3924 160.5398 177.5907 -2.5738 -0.3529 179.4827 -177.8923 3.0038 0.0318 -179.0721 -176.6784 3.0764 0.464 -179.7812 176.9315 -4.1355 -0.1615 178.7715 0.3081 179.9936 -179.5271 0.1584 -0.326 179.9174 179.9199 0.1632 0.335 -179.8069 179.4268 -0.7151 -0.2795 179.7862 -179.1934 0.8724 0.0613 179.8789 -179.6236 0.194 -0.1195 -179.8837 179.6367 -0.1275 -0.3804 179.8021 179.7617 -0.0558 0.4199 -179.816 -179.6459 0.1182 0.1777 -179.8607 -179.8021 0.1594 -0.2001 179.8384 179.7791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.2514999999998 AuxInfo=1/0/N:21,22,17,19,18,20,25,13,15,14,16,23,24,5,6,8,9,10,11,7,12,4,3,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,21.3,22.2,23.2/rA:47NNN2N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s2s5;s2s6;s7;s7;s2s3s4;s10;s11;s10;s11;s13;s14;s15;s16;s17s19;s18s20;s4;s3;s23s24;s5;s5;s6;s6;s7;s8;s8;s9;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.917481 0.000000 4.653727 2.396340 0.000000 4.653851 2.396323 2.451479 0.000000 1.503117 2.508062 4.382243 3.630424 0.000000 1.503117 2.508061 3.630291 4.382356 2.457721 0.000000 1.510874 4.336538 5.778343 5.778509 2.479268 2.479281 0.000000 2.483989 1.492091 3.740247 2.820317 1.541489 2.902919 3.835328 0.000000 2.484003 1.492092 2.820276 3.740259 2.902932 1.541489 3.835346 2.461950 0.000000 2.493169 5.226644 6.950071 6.500963 2.932257 3.828397 1.522631 4.323245 4.975889 0.000000 2.493186 5.226632 6.500720 6.950173 3.828399 2.932208 1.522625 4.975897 4.323244 2.465147 0.000000 3.913437 1.400577 1.392365 1.392364 3.304210 3.304212 5.144331 2.488839 2.488829 6.102883 6.102831 0.000000 3.675495 6.240512 7.773194 7.136939 3.812767 4.904165 2.522228 5.293896 6.128248 1.402662 3.392588 6.923645 0.000000 3.675424 6.240298 7.136371 7.773098 4.904071 3.812524 2.522251 6.128124 5.293679 3.392785 1.402665 6.923349 3.871111 0.000000 2.958072 5.470206 7.504770 6.941317 3.341645 4.396435 2.550315 4.402942 5.249967 1.402694 3.186687 6.548668 2.424971 4.328776 0.000000 2.958198 5.470400 6.941343 7.505027 4.396556 3.341769 2.550300 5.250137 4.403155 3.186504 1.402702 6.548828 4.328375 2.424974 3.321031 0.000000 4.823037 7.283975 8.966331 8.087992 4.794124 6.164759 3.812588 6.162323 7.281540 2.426029 4.577297 8.008518 1.398006 5.061097 2.796174 5.302275 0.000000 4.822971 7.283752 8.087386 8.966198 6.164674 4.793867 3.812597 7.281423 6.162089 4.577449 2.426027 8.008195 5.061006 1.397999 5.302699 2.796169 6.111897 0.000000 4.301347 6.635338 8.733153 7.913901 4.427518 5.768671 3.830578 5.415679 6.559569 2.425809 4.427352 7.685191 2.796968 5.418900 1.396804 4.519854 2.419852 6.313921 0.000000 4.301422 6.635443 7.913797 8.733314 5.768757 4.427531 3.830572 6.559691 5.415781 4.427249 2.425822 7.685245 5.418520 2.796974 4.519995 1.396805 6.313523 2.419854 5.564132 0.000000 5.078128 7.458830 9.399931 8.443402 5.053757 6.531009 4.326264 6.217327 7.469833 2.803949 5.002803 8.350687 2.424096 5.730111 2.423437 5.384914 1.398048 6.672044 1.398902 6.379751 0.000000 5.078119 7.458742 8.443002 9.399913 6.531000 5.053604 4.326262 7.469820 6.217224 5.002834 2.803952 8.350518 5.729857 2.424095 5.385234 2.423428 6.671830 1.398054 6.379990 1.398895 6.963500 0.000000 5.869636 3.611124 2.775154 1.352561 4.880721 5.450545 6.895528 4.171828 4.827126 7.668011 8.043745 2.341767 8.188226 8.735750 8.207110 8.678347 9.150184 9.917548 9.164643 9.865019 9.603432 10.435547 0.000000 5.869534 3.611127 1.352551 2.775152 5.450452 4.880615 6.895388 4.827118 4.171782 8.043686 7.667771 2.341761 8.735920 8.187643 8.678120 8.207130 9.917767 9.149543 9.864899 9.164521 10.435634 9.603001 2.395315 0.000000 6.444194 4.137103 2.417925 2.417922 5.712630 5.712630 7.441623 5.055647 5.055629 8.416251 8.416155 2.744153 8.973769 8.973378 9.045501 9.045622 10.052382 10.051931 10.114040 10.114032 10.581452 10.581178 1.403613 1.403625 0.000000 2.136245 3.457209 5.437314 4.375088 1.112968 3.418966 2.697168 2.174285 3.898230 2.517318 4.101115 4.272861 3.282523 5.218700 2.695905 4.624962 4.013801 6.488335 3.549131 6.021342 4.127982 6.830075 5.615938 6.459326 6.589837 0.000000 2.192337 2.827382 4.146047 3.277565 1.111321 2.774901 2.775792 2.186781 3.355319 3.333338 4.194653 3.146869 3.877351 5.021404 4.067411 5.027961 4.932290 6.356239 5.080791 6.360085 5.453332 6.932118 4.357172 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4.915876 4.910383 0.000000 2.765878 2.116197 4.324522 3.487133 2.170272 3.341198 4.117249 1.109503 2.798017 4.418535 5.105133 3.168800 5.534900 6.440896 4.168393 5.065605 6.294612 7.509114 5.124965 6.363029 6.122470 7.480495 4.805430 5.430005 5.697101 2.458516 3.092036 4.022799 4.159427 4.743881 1.798539 0.000000 2.766560 2.116089 3.486571 4.322400 3.342363 2.170237 4.113988 2.798198 1.109470 5.127466 4.414603 3.167704 6.416399 5.615684 5.158902 4.065072 7.500560 6.375440 6.450497 5.054684 7.519690 6.140312 5.427433 4.804206 5.694957 4.158112 4.026206 3.092103 2.461829 4.720361 3.789728 2.659063 0.000000 3.451583 2.097542 2.294559 3.943310 3.869591 2.191475 4.660713 3.405082 1.100295 5.943771 4.999106 2.566854 7.044665 5.910411 6.342678 4.993609 8.284235 6.696693 7.689624 5.895089 8.571239 6.694482 4.792754 3.594620 4.720793 4.916260 4.079466 2.485828 2.544793 4.874250 4.184473 3.789691 1.798750 0.000000 3.970182 6.392309 8.313882 7.820860 4.090601 4.968477 2.753733 5.622518 6.303626 2.176452 3.629499 7.451545 1.097380 3.719344 3.434712 4.868374 2.177978 4.985178 3.915854 5.893032 3.441408 5.946746 9.006989 9.428410 9.806910 3.752687 3.892052 4.829316 5.281077 2.324135 6.045428 6.050615 6.731385 7.087772 0.000000 4.045349 6.568779 8.065393 8.517878 5.057361 4.272554 2.745762 6.415549 5.802806 3.482923 2.176605 7.664867 3.603804 1.097469 4.647262 3.434585 4.813271 2.177425 5.637660 3.915588 5.711556 3.441397 9.657012 9.269417 10.062972 5.304746 4.972850 4.148196 3.918193 2.360055 7.206857 6.797279 6.178816 6.269432 3.164796 0.000000 2.768350 4.996384 7.282921 6.867623 3.303753 4.093253 2.767245 4.054778 4.732846 2.172550 3.213566 6.341220 3.429093 4.477935 1.095421 3.035413 3.918071 5.348197 2.180334 4.212189 3.445750 5.242931 8.224265 8.566256 9.052907 2.853703 4.249268 4.904655 4.279218 3.818700 4.831453 3.597300 4.395945 5.778292 4.335562 5.027772 0.000000 2.660210 4.800389 6.651401 7.095992 3.987040 3.144094 2.771360 4.574021 3.843334 3.366176 2.170223 6.138997 4.707841 3.428030 3.176718 1.095802 5.630402 3.918548 4.426056 2.183567 5.518977 3.447759 8.372132 8.007525 8.844311 4.216423 4.809595 4.117386 2.704503 3.795554 5.629971 4.234850 3.367832 4.617725 5.245033 4.333710 2.450721 0.000000 5.795771 8.142338 10.268840 9.355449 5.671274 7.069707 4.737521 7.048584 8.238927 3.449311 5.507910 9.219190 2.178535 5.680988 3.918631 6.438308 1.095930 6.713681 3.438818 7.367977 2.179149 7.493039 10.562788 11.361483 11.562314 4.898218 5.678368 7.110400 7.414203 4.679427 7.293849 7.246939 8.486132 9.158440 2.504517 5.294822 5.013962 6.661281 0.000000 5.853361 8.308646 9.620014 10.466176 7.135304 5.849836 4.732062 8.326045 7.228821 5.402328 3.449122 9.432597 5.675795 2.177802 6.191904 3.918809 6.647734 1.095948 7.095559 3.438722 7.301876 2.179655 11.593454 10.853434 11.837851 7.410738 7.235573 5.933487 5.080734 4.700497 9.252711 8.518711 7.367264 7.538153 5.435662 2.503837 6.357289 5.014446 7.122742 0.000000 5.048978 7.098027 9.453441 8.573081 5.132022 6.485761 4.747525 5.871939 7.108867 3.447457 5.245647 8.346504 3.914577 6.208770 2.174541 5.192779 3.437739 6.991910 1.096089 6.107986 2.180387 6.950299 9.902688 10.656919 10.929672 4.246707 5.930248 7.164522 6.738933 5.578812 6.321437 5.365939 6.782092 8.187374 5.011925 6.585930 2.509560 4.779658 4.346465 7.854185 0.000000 5.001358 6.999455 8.475272 9.351549 6.426501 5.089429 4.751785 7.010151 5.778773 5.331116 3.447261 8.246323 6.438677 3.914234 5.179644 2.174997 7.265097 3.437702 6.175609 1.096127 7.153277 2.179897 10.553715 9.803930 10.827628 6.679556 7.131765 5.919466 4.219782 5.568977 8.090090 6.657299 5.238610 6.236319 6.865724 5.011697 4.594990 2.513999 8.194523 4.346451 6.411845 0.000000 6.210741 8.439034 10.760494 9.688348 6.089153 7.669686 5.479512 7.158235 8.570110 3.941770 6.133204 9.604493 3.443687 6.689205 3.444537 6.571675 2.181076 7.563565 2.183680 7.462078 1.095815 7.920188 10.965359 11.902090 12.064815 5.104295 6.509940 8.045502 7.993108 5.905397 7.418169 6.979875 8.515358 9.616087 4.347699 6.695669 4.352409 6.491410 2.513752 8.180845 2.514827 8.014953 0.000000 6.221893 8.493490 9.805761 10.827625 7.676981 6.178769 5.478892 8.572864 7.229546 6.117989 3.941704 9.685934 6.823271 3.443257 6.406260 3.445018 7.687678 2.181383 7.321368 2.183558 7.916893 1.095836 11.989597 11.097133 12.182214 7.957006 8.099526 6.653946 5.210286 5.910952 9.621608 8.472747 7.002709 7.534831 6.944578 4.347487 6.197704 4.355265 8.390379 2.514109 7.786100 2.514644 8.758468 0.000000 6.992205 4.441571 3.878579 2.082001 5.898148 6.732408 8.234834 4.761455 5.784688 8.790412 9.421735 3.310860 9.413921 10.426684 9.040632 9.766027 10.216542 11.618409 9.865248 11.023393 10.431242 11.896003 1.096638 3.415723 2.193935 6.428580 5.668162 6.552657 7.726803 8.189737 3.983030 5.357214 6.345518 5.836463 9.457255 10.395367 8.774477 9.165260 10.833559 12.431945 10.241469 11.430047 11.192850 12.889880 0.000000 6.988487 4.441366 2.081936 3.878832 6.732450 5.890259 8.226180 5.786038 4.758091 9.394638 8.825653 3.311061 10.283350 9.605596 9.838853 8.962876 11.467208 10.442320 11.063142 9.846691 11.829452 10.558556 3.415800 1.096646 2.194020 7.726689 6.553719 5.657591 6.420571 8.159806 5.839276 6.348425 5.356361 3.977801 10.175234 9.733578 9.349407 8.553328 12.212432 11.153298 11.533893 10.145818 12.812317 11.346619 4.358283 0.000000 7.976144 5.216752 3.426697 3.426926 7.246258 7.242123 9.246785 6.140944 6.138322 10.140125 10.174879 3.839367 10.873056 11.053181 10.516276 10.439718 11.882671 12.086793 11.549208 11.521568 12.201954 12.308601 2.198440 2.198321 1.091942 8.041813 6.969342 6.963388 8.037568 9.136881 5.724328 6.749329 6.747002 5.719914 10.795544 11.062180 10.135932 9.925861 12.540003 12.832726 11.976572 11.874146 13.074766 13.202339 2.561654 2.561660 0.000000 0.3603391 0.1153147 0.0943423 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= 279 279 280 280 280 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18915 NPrTT= 96732 LenC2= 15925 LenP2D= 49522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 8.41D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 282 282 282 282 282 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1030.68994489111 -1030.79544158767 -0.105496696563 -1030.98412882539 -0.188687237726 -1030.98566169780 -0.001532872401 -1031.01682601270 -0.031164314908 -1031.01823377776 -0.001407765059 -1031.01832773830 -0.000093960537 -1031.01834893423 -0.000021195932 -1031.01859556159 -0.000246627356 -1031.01860464918 -0.000009087596 -1031.01860150826 0.000003140927 -1031.01860554814 -0.000004039880 -1031.01860565022 -0.000000102086 -1031.01860565164 -0.000000001415 -1031.01860565176 -0.000000000122 -1031.01860565178 -0.000000000018 -1031.01860565 16 1.026228270326e+03 -6.533254362172e+03 2.407618500278e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 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. -1.54287672e-01 -3.54031976e-02 -4.86908886e-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 7 7 7 7 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 1 1 0.002253663 -0.001223942 -0.014528789 -0.001465852 -0.001424470 -0.020611729 -0.011644735 0.001855952 0.007356891 -0.011604223 -0.001361952 0.007536366 -0.006401838 0.002056817 0.011098186 -0.006546466 -0.000605213 0.011012698 0.006994344 0.000811265 0.006744580 0.005969332 0.009529499 0.009043624 0.005923612 -0.008302375 0.009982078 0.008887637 -0.004762455 -0.006834686 0.008604205 0.004045071 -0.007438929 0.012430156 0.000503018 0.003341426 0.000302948 -0.000838075 -0.002515552 0.000246455 0.000583953 -0.002656252 0.001548168 -0.003338016 0.007696317 0.001356697 0.004490682 0.007140908 -0.004326402 0.004361609 -0.008781680 -0.004111581 -0.005638373 -0.008095479 -0.001681357 0.002165085 0.008813935 -0.001674669 -0.001068445 0.009048139 -0.006537410 0.008451236 0.000173589 -0.006130911 -0.008635701 0.001313732 -0.003052221 0.004554220 -0.000120933 -0.002858304 -0.004606206 0.000530713 0.008108631 -0.000065875 -0.003444489 0.003382058 -0.004780809 0.000251519 0.001831590 -0.003200930 -0.003210994 0.001682496 0.002882696 -0.003492825 0.003210836 0.004950131 -0.000379337 -0.002295120 0.000223658 0.004074213 -0.001175832 -0.010007021 -0.000971828 -0.000917951 -0.001621727 -0.005813394 -0.000969964 0.000778690 -0.005917278 -0.001463529 0.009754935 -0.002218844 0.002641107 -0.002643667 -0.004764781 0.002557617 0.002085628 -0.005068735 0.002012318 -0.000264710 0.001496275 0.001966617 0.000522602 0.001463900 -0.001781898 0.002529653 -0.004115145 -0.001679734 -0.003117191 -0.003740850 -0.001273483 0.001867360 0.004494172 -0.001225416 -0.001297353 0.004709483 -0.003212920 0.004452939 0.000223612 -0.003035408 -0.004500924 0.000816077 -0.000419239 -0.000769420 -0.000013287 -0.000448243 0.000739876 -0.000105238 0.006024218 -0.000121722 -0.003521382 0.020611729 0.005310322 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1031.02870061247 -1031.02876294657 -0.000062334097 -1031.02876285139 0.000000095173 -1031.02877311510 -0.000010263709 -1031.02877746629 -0.000004351188 -1031.02877511191 0.000002354382 -1031.02877827244 -0.000003160530 -1031.02877835235 -0.000000079913 -1031.02877835277 -0.000000000422 -1031.02877835302 -0.000000000247 -1031.02877835305 -0.000000000030 -1031.02877835 11 1.025790356022e+03 -6.472519603401e+03 2.377460074555e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 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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0.51621 0.25974 0.51622 0.26021 0.51625 0.25919 0.51636 0.25933 0.51589 0.25633 0.51594 0.25625 0.51668 0.24284 0.51668 0.24283 0.51152 0.25642 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 N N N N 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 H H -0.149306 -0.114342 -0.091520 -0.091153 -0.352726 -0.356912 -0.316845 -0.405630 -0.406110 0.457266 0.450533 0.110570 -0.446673 -0.436312 -0.347235 -0.362985 -0.224295 -0.225474 -0.242463 -0.244902 -0.244718 -0.244685 -0.281830 -0.281982 -0.200028 0.239996 0.194531 0.196579 0.240269 0.199791 0.264276 0.215868 0.215631 0.264698 0.227154 0.225986 0.245042 0.254816 0.224054 0.223570 0.224566 0.224310 0.227778 0.227808 0.240484 0.240492 0.232057 0.00000 -1.68892777e-01 8.10421409e-03 -2.72957195e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4293 0.0206 -0.6938 0.8161 -137.4746 -141.6595 -138.7197 -0.0545 -0.8811 -0.4182 1.8100 -2.3749 0.5649 -0.0545 -0.8811 -0.4182 144.3034 1.9886 1.8253 -48.3918 2.1498 -35.7333 -38.4322 -0.9094 6.8577 0.2577 -10082.9971 -3306.3883 -734.5320 -85.3348 -229.2104 -107.5675 95.7675 -68.5136 96.0042 -2094.4810 -1995.3593 -645.7503 21.0839 -56.0405 -37.4641 0 -1031.0287784 8.375E-9 6.676E-6 1.3456538,-1.7656588,0.420005,-0.0405407,-0.6551124,-0.3109455 C01 [X(C21H22N4)] -0.1688928 0.0081042 -0.2729572 @ 0.000004456 -0.000002989 -0.000009229 -0.000005642 0.000008512 0.000002560 -0.000004769 0.000008110 -0.000005078 -0.000002895 0.000010370 -0.000004345 0.000000127 -0.000003621 0.000005729 -0.000000569 0.000008764 0.000008181 -0.000009016 -0.000011513 0.000005924 0.000001120 -0.000006566 -0.000009475 0.000003184 0.000012072 -0.000000661 -0.000003803 -0.000002023 0.000007221 0.000012780 0.000000244 0.000003510 0.000001841 0.000001448 0.000008698 -0.000002910 -0.000001336 -0.000007679 -0.000001295 -0.000011854 0.000006356 -0.000001953 -0.000006668 -0.000013471 0.000001713 0.000007423 -0.000005307 0.000000692 -0.000011438 -0.000013717 0.000008043 -0.000006338 0.000004818 -0.000003829 0.000002639 -0.000010367 0.000003246 -0.000003858 0.000007589 -0.000005576 -0.000009537 -0.000004766 0.000005884 -0.000001719 0.000011300 -0.000001794 0.000007415 -0.000003329 0.000007553 0.000009873 0.000024986 -0.000001681 0.000006607 -0.000004434 0.000000343 -0.000000460 -0.000006783 -0.000000743 -0.000002624 -0.000007472 0.000001917 -0.000002894 0.000000801 0.000004927 -0.000000018 0.000005562 -0.000002881 -0.000005842 -0.000002783 -0.000004305 0.000006487 -0.000004378 -0.000000782 0.000009983 -0.000000520 0.000001380 0.000007110 0.000005294 0.000003090 0.000003956 0.000005906 -0.000002057 -0.000013419 -0.000004251 0.000003179 -0.000008881 0.000004192 -0.000005826 0.000004572 -0.000001002 -0.000001438 -0.000000168 0.000007006 -0.000003972 -0.000011908 -0.000009622 0.000005989 -0.000009892 0.000009071 -0.000005365 0.000000069 -0.000009516 0.000004112 0.000003212 0.000007909 -0.000005225 -0.000005739 -0.000013245 0.000006039 -0.000003490 0.000011146 -0.000002960 0.000008061 -0.000003150 0.000001272 0.000008244 0.000001963 -0.000001602 0.000009623 -0.000001145 308.2514999999998 AuxInfo=1/0/N:21,22,17,19,18,20,25,13,15,14,16,23,24,5,6,8,9,10,11,7,12,4,3,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,21.3,22.2,23.2/rA:47NNN2N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s2s5;s2s6;s7;s7;s2s3s4;s10;s11;s10;s11;s13;s14;s15;s16;s17s19;s18s20;s4;s3;s23s24;s5;s5;s6;s6;s7;s8;s8;s9;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000198998 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C21H22N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 308.2514999999998 0 1 AuxInfo=1/0/N:21,22,17,19,18,20,25,13,15,14,16,23,24,5,6,8,9,10,11,7,12,4,3,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,21.3,22.2,23.2/rA:47NNN2N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s2s5;s2s6;s7;s7;s2s3s4;s10;s11;s10;s11;s13;s14;s15;s16;s17s19;s18s20;s4;s3;s23s24;s5;s5;s6;s6;s7;s8;s8;s9;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5359.inp" -scrdir="/scratch/" chk=000198998-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 000198998 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 14 14 14 14 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 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000582 0.000089 0.103563 0.025247 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.488907e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2038.2403888898 294 688 294 88 88 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 47 47 47 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 0 308.2514999999998 AuxInfo=1/0/N:21,22,17,19,18,20,25,13,15,14,16,23,24,5,6,8,9,10,11,7,12,4,3,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,21.3,22.2,23.2/rA:47NNN2N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s2s5;s2s6;s7;s7;s2s3s4;s10;s11;s10;s11;s13;s14;s15;s16;s17s19;s18s20;s4;s3;s23s24;s5;s5;s6;s6;s7;s8;s8;s9;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.882997 0.000000 4.973314 2.362353 0.000000 4.976009 2.362525 2.457337 0.000000 1.489676 2.475454 4.699027 4.017090 0.000000 1.490853 2.473334 4.010593 4.698527 2.428485 0.000000 1.495781 4.312518 6.282529 6.288584 2.484319 2.480150 0.000000 2.490783 1.474450 3.744401 2.815467 1.540207 2.896911 3.839568 0.000000 2.491625 1.474047 2.812603 3.743355 2.898694 1.539398 3.836494 2.481493 0.000000 2.506259 5.198187 7.380562 6.947879 2.931291 3.844534 1.538428 4.317225 4.995572 0.000000 2.508018 5.213136 6.977045 7.403218 3.847510 2.967714 1.538593 4.993094 4.335676 2.510261 0.000000 4.197480 1.377391 1.385636 1.385459 3.616155 3.613112 5.564175 2.503578 2.502020 6.460035 6.483449 0.000000 3.687913 6.219524 8.324556 7.722460 3.816507 4.918858 2.560040 5.289758 6.149421 1.415171 3.462293 7.373734 0.000000 3.736116 6.335245 7.890171 8.457120 4.971515 3.954547 2.555448 6.213304 5.415042 3.374312 1.415510 7.515795 3.860836 0.000000 3.014859 5.460258 7.768830 7.201034 3.368043 4.448770 2.574473 4.416930 5.304021 1.418361 3.226670 6.771116 2.439338 4.292473 0.000000 2.965424 5.379645 7.121235 7.693537 4.398480 3.318627 2.578717 5.226356 4.334836 3.309585 1.417935 6.692102 4.481158 2.439338 3.457263 0.000000 4.865461 7.283297 9.476835 8.632124 4.824775 6.203501 3.866531 6.179425 7.328930 2.459776 4.657191 8.426693 1.414306 5.032711 2.822717 5.488144 0.000000 4.906329 7.400568 8.820647 9.613873 6.247297 4.966466 3.862582 7.383807 6.311409 4.584074 2.459554 8.577492 5.074913 1.413525 5.280041 2.822877 6.098174 0.000000 4.370857 6.638707 8.985164 8.160567 4.470585 5.832053 3.872037 5.442152 6.628566 2.457199 4.482774 7.896779 2.818500 5.371101 1.410850 4.686961 2.443486 6.271079 0.000000 4.342854 6.594215 8.132597 8.943311 5.797170 4.469670 3.874809 6.569330 5.405291 4.535666 2.456997 7.858896 5.562102 2.818124 4.625630 1.411388 6.480902 2.443374 5.696557 0.000000 5.145663 7.470730 9.778695 8.835655 5.102867 6.592544 4.383768 6.249632 7.539796 2.845956 5.078730 8.665070 2.449260 5.688042 2.451214 5.577695 1.413012 6.635455 1.415670 6.542780 0.000000 5.155539 7.517918 8.934879 9.836686 6.599095 5.185719 4.383201 7.541503 6.311999 5.065460 2.845869 8.734989 5.816311 2.449000 5.423066 2.451485 6.751622 1.413498 6.416635 1.415218 7.022057 0.000000 6.270823 3.582352 2.782609 1.357690 5.333435 5.851045 7.558270 4.173024 4.832373 8.260800 8.647366 2.330648 8.978790 9.640395 8.552327 8.949450 9.889437 10.779381 9.495657 10.159776 10.132212 11.020575 0.000000 6.268664 3.582291 1.357621 2.782860 5.852569 5.327252 7.553224 4.834118 4.170095 8.619558 8.293780 2.330864 9.489814 9.158505 9.024789 8.473919 10.618140 10.094746 10.197133 9.470654 10.945880 10.242564 2.401130 0.000000 6.894386 4.124815 2.438996 2.439200 6.187863 6.183894 8.184347 5.076271 5.073784 9.079700 9.112225 2.747428 9.851533 10.024016 9.443308 9.366207 10.873138 11.065993 10.496766 10.466931 11.175466 11.274233 1.415418 1.415381 0.000000 2.125910 3.417647 5.692095 4.694362 1.102326 3.388909 2.688388 2.164245 3.896046 2.501488 4.111052 4.513785 3.268112 5.238079 2.716734 4.654871 4.034339 6.523948 3.593468 6.062321 4.175024 6.877001 6.009671 6.800085 7.004916 0.000000 2.161149 2.782523 4.649552 3.938584 1.119393 2.705493 2.799392 2.180459 3.310658 3.357039 4.225996 3.635710 3.907298 5.113746 4.118320 5.034330 4.991589 6.461695 5.151739 6.394975 5.532612 7.014951 5.136127 5.687212 5.958992 1.796170 0.000000 2.160872 2.778586 3.929601 4.647626 2.703140 1.119362 2.795296 3.306187 2.179845 4.198621 3.420163 3.630697 5.016370 4.101765 5.063719 4.096409 6.367411 5.195953 6.399648 5.185687 6.965351 5.665393 5.684277 5.127531 5.953140 3.711339 2.495516 0.000000 2.126564 3.417375 4.688755 5.692226 3.388519 1.102563 2.678534 3.895942 2.165489 4.124560 2.538241 4.511929 5.235897 3.406107 4.698903 2.674130 6.535663 4.185889 6.109244 3.607265 6.909444 4.274408 6.798866 6.003747 7.001087 4.228152 3.712196 1.795940 0.000000 2.157434 4.573780 6.324838 6.346185 2.784452 2.747952 1.121691 4.222153 4.197675 2.153124 2.155890 5.668139 2.594861 2.615675 3.454789 3.444801 4.006063 4.021525 4.606821 4.601594 4.831935 4.837194 7.531575 7.513827 8.115799 3.091707 2.632221 2.592222 3.030192 0.000000 3.450936 2.097888 3.945379 2.299020 2.192583 3.867830 4.665488 1.100354 3.405043 4.967982 5.944566 2.569143 5.749073 7.112862 5.068710 6.270032 6.515498 8.343795 5.914848 7.632867 6.593349 8.575781 3.599345 4.795926 4.724972 2.544472 2.486016 4.074604 4.915876 4.910383 0.000000 2.765878 2.116197 4.324522 3.487133 2.170272 3.341198 4.117249 1.109502 2.798017 4.418534 5.105133 3.168800 5.534899 6.440896 4.168393 5.065605 6.294611 7.509114 5.124964 6.363029 6.122470 7.480494 4.805429 5.430006 5.697102 2.458516 3.092036 4.022799 4.159427 4.743880 1.798538 0.000000 2.766559 2.116089 3.486571 4.322400 3.342363 2.170238 4.113987 2.798198 1.109470 5.127466 4.414602 3.167704 6.416398 5.615684 5.158901 4.065071 7.500559 6.375440 6.450496 5.054684 7.519690 6.140312 5.427433 4.804207 5.694958 4.158111 4.026205 3.092103 2.461829 4.720361 3.789728 2.659063 0.000000 3.451583 2.097543 2.294559 3.943311 3.869591 2.191475 4.660712 3.405083 1.100295 5.943771 4.999105 2.566855 7.044665 5.910411 6.342677 4.993608 8.284235 6.696693 7.689624 5.895088 8.571239 6.694481 4.792755 3.594621 4.720794 4.916261 4.079466 2.485828 2.544793 4.874250 4.184473 3.789691 1.798750 0.000000 3.970182 6.392309 8.313882 7.820860 4.090601 4.968476 2.753734 5.622518 6.303626 2.176452 3.629499 7.451544 1.097380 3.719345 3.434712 4.868374 2.177977 4.985179 3.915854 5.893033 3.441408 5.946747 9.006989 9.428410 9.806910 3.752686 3.892051 4.829316 5.281077 2.324135 6.045428 6.050615 6.731385 7.087772 0.000000 4.045348 6.568778 8.065393 8.517878 5.057361 4.272553 2.745762 6.415549 5.802805 3.482923 2.176604 7.664866 3.603803 1.097468 4.647261 3.434584 4.813270 2.177426 5.637659 3.915587 5.711556 3.441397 9.657012 9.269417 10.062971 5.304746 4.972850 4.148195 3.918193 2.360055 7.206856 6.797278 6.178816 6.269431 3.164796 0.000000 2.768350 4.996384 7.282921 6.867623 3.303753 4.093253 2.767245 4.054778 4.732845 2.172550 3.213566 6.341219 3.429093 4.477936 1.095421 3.035413 3.918072 5.348197 2.180334 4.212189 3.445751 5.242931 8.224264 8.566256 9.052907 2.853703 4.249269 4.904655 4.279218 3.818700 4.831452 3.597300 4.395944 5.778292 4.335562 5.027771 0.000000 2.660211 4.800388 6.651400 7.095992 3.987040 3.144094 2.771360 4.574020 3.843333 3.366177 2.170224 6.138997 4.707841 3.428031 3.176718 1.095802 5.630402 3.918549 4.426056 2.183567 5.518977 3.447760 8.372131 8.007525 8.844311 4.216424 4.809596 4.117385 2.704503 3.795554 5.629970 4.234849 3.367832 4.617724 5.245033 4.333710 2.450721 0.000000 5.795771 8.142338 10.268840 9.355448 5.671274 7.069707 4.737522 7.048583 8.238927 3.449311 5.507910 9.219189 2.178535 5.680988 3.918631 6.438307 1.095929 6.713682 3.438817 7.367978 2.179149 7.493039 10.562787 11.361484 11.562315 4.898218 5.678368 7.110400 7.414203 4.679427 7.293849 7.246939 8.486131 9.158440 2.504517 5.294822 5.013962 6.661282 0.000000 5.853361 8.308646 9.620014 10.466176 7.135304 5.849836 4.732062 8.326046 7.228821 5.402329 3.449122 9.432597 5.675795 2.177802 6.191904 3.918810 6.647734 1.095948 7.095559 3.438722 7.301876 2.179656 11.593454 10.853435 11.837852 7.410738 7.235573 5.933487 5.080735 4.700497 9.252710 8.518711 7.367265 7.538153 5.435662 2.503837 6.357289 5.014447 7.122742 0.000000 5.048979 7.098027 9.453441 8.573081 5.132022 6.485761 4.747526 5.871939 7.108867 3.447457 5.245648 8.346503 3.914577 6.208770 2.174542 5.192779 3.437740 6.991911 1.096090 6.107987 2.180387 6.950300 9.902687 10.656920 10.929673 4.246707 5.930249 7.164522 6.738933 5.578812 6.321437 5.365939 6.782091 8.187374 5.011925 6.585930 2.509561 4.779659 4.346465 7.854185 0.000000 5.001359 6.999455 8.475272 9.351549 6.426501 5.089430 4.751785 7.010151 5.778773 5.331116 3.447262 8.246323 6.438677 3.914234 5.179644 2.174998 7.265096 3.437703 6.175608 1.096127 7.153277 2.179897 10.553715 9.803931 10.827629 6.679557 7.131766 5.919466 4.219783 5.568977 8.090090 6.657299 5.238610 6.236319 6.865725 5.011697 4.594990 2.514000 8.194523 4.346452 6.411845 0.000000 6.210741 8.439034 10.760495 9.688348 6.089154 7.669686 5.479513 7.158235 8.570110 3.941770 6.133204 9.604493 3.443687 6.689206 3.444538 6.571674 2.181076 7.563565 2.183681 7.462079 1.095815 7.920188 10.965359 11.902091 12.064816 5.104295 6.509941 8.045502 7.993108 5.905397 7.418169 6.979874 8.515357 9.616087 4.347699 6.695669 4.352410 6.491411 2.513752 8.180845 2.514827 8.014953 0.000000 6.221892 8.493490 9.805760 10.827624 7.676980 6.178768 5.478892 8.572864 7.229545 6.117989 3.941704 9.685933 6.823270 3.443256 6.406259 3.445018 7.687677 2.181382 7.321367 2.183558 7.916892 1.095835 11.989596 11.097133 12.182214 7.957005 8.099526 6.653945 5.210286 5.910952 9.621607 8.472747 7.002708 7.534830 6.944577 4.347486 6.197704 4.355265 8.390379 2.514109 7.786100 2.514644 8.758468 0.000000 6.992205 4.441571 3.878580 2.082001 5.898148 6.732408 8.234833 4.761455 5.784688 8.790412 9.421735 3.310860 9.413921 10.426684 9.040632 9.766027 10.216541 11.618410 9.865248 11.023392 10.431242 11.896003 1.096638 3.415723 2.193935 6.428580 5.668162 6.552657 7.726802 8.189737 3.983030 5.357214 6.345518 5.836464 9.457254 10.395367 8.774477 9.165259 10.833559 12.431945 10.241469 11.430047 11.192850 12.889879 0.000000 6.988487 4.441366 2.081936 3.878833 6.732450 5.890259 8.226179 5.786038 4.758092 9.394638 8.825652 3.311061 10.283350 9.605596 9.838853 8.962876 11.467208 10.442320 11.063142 9.846691 11.829452 10.558556 3.415800 1.096646 2.194020 7.726689 6.553719 5.657592 6.420570 8.159806 5.839276 6.348425 5.356361 3.977801 10.175234 9.733577 9.349407 8.553328 12.212432 11.153298 11.533893 10.145818 12.812317 11.346618 4.358283 0.000000 7.976144 5.216752 3.426697 3.426926 7.246257 7.242124 9.246784 6.140944 6.138322 10.140125 10.174879 3.839367 10.873055 11.053181 10.516276 10.439717 11.882671 12.086794 11.549207 11.521568 12.201954 12.308601 2.198440 2.198321 1.091942 8.041813 6.969342 6.963388 8.037567 9.136881 5.724328 6.749329 6.747002 5.719914 10.795544 11.062179 10.135932 9.925861 12.540002 12.832726 11.976572 11.874147 13.074766 13.202338 2.561653 2.561661 0.000000 C21H22N4 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 0 308.2514999999998 AuxInfo=1/0/N:21,22,17,19,18,20,25,13,15,14,16,23,24,5,6,8,9,10,11,7,12,4,3,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,21.3,22.2,23.2/rA:47NNN2N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s2s5;s2s6;s7;s7;s2s3s4;s10;s11;s10;s11;s13;s14;s15;s16;s17s19;s18s20;s4;s3;s23s24;s5;s5;s6;s6;s7;s8;s8;s9;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3603392 0.1153147 0.0943423 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= 18915 NPrTT= 96732 LenC2= 15925 LenP2D= 49522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 8.41D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 282 282 282 282 282 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1030.71723048808 -1030.81755100261 -0.100320514523 -1030.99748725506 -0.179936252454 -1030.99831716724 -0.000829912181 -1031.02734512267 -0.029027955426 -1031.02879582690 -0.001450704230 -1031.02886415467 -0.000068327771 -1031.02889017260 -0.000026017929 -1031.02864850655 0.000241666053 -1031.02865453132 -0.000006024772 -1031.02865239533 0.000002135987 -1031.02865513469 -0.000002739362 -1031.02865520811 -0.000000073414 -1031.02865520896 -0.000000000850 -1031.02865520917 -0.000000000216 -1031.02865520917 0.000000000005 -1031.02865521 16 1.025791030166e+03 -6.472520556237e+03 2.377460481972e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281968 IEndB= 281968 NGot= 939524096 MDV= 939345499 LenX= 939345499 LenY= 939258622 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523328 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= 720000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 4.76D+02 1.07D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 1.50D+02 3.42D+00. 141 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 5.10D-01 5.83D-02. 141 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 1.44D-04 1.10D-03. 96 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 3.99D-08 3.07D-05. 8 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 6.31D-12 2.53D-07. 3 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 2.48D-15 4.69D-09. InvSVY: IOpt=1 It= 1 EMax= 8.17D-14 Solved reduced A of dimension 671 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.935 0.890 256.438 -7.639 -1.947 192.451 475.705 1.388 469.127 -16.926 -7.054 416.969 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7796.700S Fri Nov 3 00:51:53 2017 -14.02441 -13.99678 -13.99447 -13.99446 -9.99505 -9.94472 -9.94471 -9.94077 -9.92305 -9.92289 -9.91804 -9.91769 -9.91514 -9.91441 -9.90698 -9.90623 -9.90611 -9.90581 -9.90568 -9.90545 -9.90543 -9.90504 -9.90445 -9.90179 -9.90096 -0.91753 -0.86429 -0.83488 -0.80852 -0.77869 -0.77219 -0.71907 -0.70187 -0.69735 -0.67468 -0.67262 -0.67074 -0.64647 -0.60397 -0.60283 -0.57164 -0.56418 -0.55094 -0.54000 -0.53627 -0.52010 -0.50914 -0.47847 -0.46595 -0.45975 -0.45698 -0.43908 -0.42330 -0.41772 -0.41510 -0.41063 -0.40690 -0.39660 -0.39344 -0.39273 -0.38455 -0.37651 -0.37394 -0.37009 -0.36301 -0.36056 -0.36049 -0.34953 -0.34128 -0.32647 -0.31874 -0.31545 -0.31188 -0.30852 -0.30290 -0.29791 -0.29673 -0.28673 -0.27545 -0.27099 -0.24818 -0.22896 -0.22797 -0.22336 -0.21079 -0.18893 -0.18400 -0.17296 -0.06632 -0.04974 -0.04344 -0.03345 -0.03158 -0.02531 0.07859 0.08122 0.08382 0.08898 0.09314 0.09454 0.09907 0.10304 0.11296 0.11699 0.12393 0.12539 0.12879 0.13162 0.13269 0.13335 0.13471 0.13899 0.13961 0.14629 0.15261 0.15970 0.16466 0.16738 0.16842 0.17696 0.17879 0.18702 0.19051 0.19143 0.19673 0.19737 0.20815 0.21364 0.21784 0.22151 0.22730 0.23082 0.23835 0.24003 0.24414 0.24904 0.25459 0.26645 0.27335 0.27518 0.28352 0.28460 0.28835 0.28966 0.29389 0.30063 0.30873 0.31135 0.31668 0.32647 0.33171 0.33418 0.34012 0.34150 0.34414 0.34640 0.35318 0.35694 0.36215 0.36545 0.36609 0.36937 0.37835 0.38086 0.38502 0.38771 0.38947 0.39730 0.39896 0.40231 0.40400 0.41193 0.41370 0.42424 0.42847 0.43007 0.43454 0.43855 0.45321 0.45736 0.46436 0.47385 0.47914 0.48751 0.48969 0.50212 0.50361 0.52425 0.52841 0.53909 0.54815 0.55901 0.56925 0.57910 0.58386 0.58938 0.59882 0.60965 0.61760 0.62057 0.62296 0.62751 0.65031 0.65492 0.65690 0.67204 0.68030 0.68591 0.69267 0.70424 0.72112 0.72646 0.74528 0.76266 0.77004 0.78256 0.79197 0.81563 0.82254 0.84492 0.86513 0.87190 0.88355 0.88844 0.90779 0.91022 0.91551 0.91597 0.92301 0.92813 0.93995 0.96245 0.98851 0.99275 1.01167 1.03158 1.03315 1.04880 1.06868 1.08522 1.09137 1.10229 1.10868 1.11342 1.12901 1.14968 1.15335 1.17151 1.17641 1.19344 1.19809 1.20091 1.22051 1.23434 1.24744 1.25133 1.30444 1.30917 1.32903 1.33203 1.37915 1.38264 1.43363 1.46845 1.49449 1.51581 1.52824 1.54522 1.63758 22.30539 22.36492 22.39185 22.43745 22.52062 22.52187 22.54447 22.55626 22.56372 22.57338 22.59539 22.62282 22.64093 22.66175 22.66715 22.68197 22.69171 22.69361 22.70154 22.77124 22.80075 31.48601 31.54411 31.55421 31.56888 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 N N N N 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 H H -0.149274 -0.114366 -0.091500 -0.091119 -0.352514 -0.357005 -0.316630 -0.405571 -0.406185 0.457464 0.450602 0.110541 -0.446658 -0.436283 -0.347480 -0.363020 -0.224274 -0.225516 -0.242493 -0.244933 -0.244750 -0.244643 -0.281877 -0.281916 -0.200022 0.239942 0.194449 0.196546 0.240237 0.199738 0.264211 0.215802 0.215651 0.264755 0.227162 0.225966 0.245040 0.254801 0.224036 0.223584 0.224572 0.224320 0.227788 0.227779 0.240503 0.240478 0.232061 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 N N N N C C C C C C C C C C C C C C C C C C C C C -0.149274 -0.114366 -0.091500 -0.091119 0.081877 0.079778 -0.116892 0.074442 0.074222 0.457464 0.450602 0.110541 -0.219496 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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 -9.7047 18.3630 41.5155 47.0914 51.5872 59.8300 80.6825 88.1316 136.3406 139.8950 186.9928 208.9489 217.6792 253.7846 262.4033 269.7264 316.5934 329.3240 378.8570 402.1350 407.3827 408.3097 423.1907 457.1541 478.8537 491.9726 508.8492 514.0579 575.4916 604.7164 614.0607 617.6961 626.9086 627.4299 644.5003 699.7674 711.3927 730.2498 754.7409 759.6690 778.1660 791.4289 805.7096 829.8331 842.4437 846.7993 852.3482 860.5804 919.2732 921.0705 935.7851 953.5074 960.4123 962.3962 962.9597 976.4539 983.6686 989.7187 990.8519 994.1849 995.7798 1001.6039 1024.7782 1026.2063 1045.2101 1053.4320 1064.0949 1072.5515 1075.7840 1078.4682 1105.1788 1120.4425 1135.8149 1170.1837 1171.3289 1178.7053 1183.5031 1183.7102 1188.8353 1193.8584 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