Gaussian 09 GINC-KIMIK2075 CBGUSER 000218047 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 324.2508999999998 0 1 AuxInfo=1/0/N:20,26,25,24,23,22,21,11,8,6,7,9,10,16,19,13,18,17,15,14,12,3,5,4,2,1/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2/rA:50ONNN2N2CCCCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s2;s2;s1s6;s1s7;s3s8;s3s4;s12;s5;s14;s13s14;;s17;s15s17;s13;s15;s18s21;s17;s18;s23;s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s16;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7163.inp" -scrdir="/scratch/" chk=000218047.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000218047 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 16 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 1 1 15.9949146 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 1.0078250 1.0078250 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 17 18 18 19 20 20 20 21 21 22 23 23 24 24 25 25 26 9 10 6 7 8 11 12 39 5 12 14 9 27 28 10 29 30 11 31 32 33 34 35 36 37 38 13 16 20 15 16 19 21 40 18 19 23 22 24 41 42 43 44 22 45 46 25 47 26 48 26 49 50 1.4436 1.4413 1.5014 1.5007 1.4982 1.4835 1.4013 1.0191 1.292 1.39 1.3686 1.5355 1.1121 1.1119 1.538 1.1112 1.1101 1.5456 1.1129 1.1094 1.104 1.1041 1.1044 1.1037 1.1137 1.117 1.4358 1.3889 1.4895 1.477 1.4167 1.3788 1.4322 1.0902 1.4193 1.4292 1.4321 1.4313 1.4311 1.0888 1.1018 1.0998 1.0993 1.3706 1.0916 1.0895 1.3722 1.0886 1.3723 1.0889 1.4261 1.0888 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 9 6 6 7 11 11 12 5 4 2 2 2 9 9 27 2 2 2 10 10 29 2 2 2 11 11 31 1 1 1 6 6 33 1 1 1 7 7 35 3 3 3 8 8 37 3 3 4 12 12 16 5 5 15 14 14 19 13 13 14 18 18 19 17 17 22 15 15 17 13 13 13 42 42 43 15 15 22 18 18 21 17 17 25 18 18 26 23 23 26 24 24 25 1 2 2 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 10 7 8 8 12 39 39 12 14 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 6 33 34 33 34 34 7 35 36 35 36 36 8 37 38 37 38 38 4 13 13 16 20 20 15 16 16 19 21 21 14 40 40 19 23 23 22 24 24 17 41 41 42 43 44 43 44 44 22 45 45 21 46 46 25 47 47 26 48 48 26 49 49 25 50 50 112.318 109.6144 110.7706 111.0108 119.8536 114.3149 115.6026 121.6245 121.6785 108.5786 108.5219 112.905 110.1439 109.9271 106.736 108.3011 112.9933 108.5599 109.7158 109.6996 107.5354 107.1743 113.4392 109.7168 109.9422 109.9235 106.6434 110.572 102.3613 108.9033 112.2426 111.8743 110.4503 110.6577 108.9782 102.4536 111.6623 112.2087 110.476 112.7543 107.6631 109.2437 110.3897 110.1122 106.4534 118.3854 121.4554 119.9848 116.9954 121.4888 121.5145 117.9226 120.1442 121.9314 120.6839 119.1888 120.1273 119.5448 120.7841 119.6687 119.3726 119.1466 121.4808 119.0795 119.2146 121.7055 120.4186 121.0487 118.5281 111.2694 112.3517 111.8411 106.512 107.9744 106.5853 120.3104 118.5262 121.1591 120.6848 118.6407 120.674 120.4031 118.6709 120.9259 120.4152 118.6429 120.9418 120.4289 120.9007 118.6703 120.3912 120.9138 118.695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 10 10 10 9 9 9 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 12 12 12 39 39 39 11 11 39 39 12 5 5 4 4 2 2 2 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 3 3 4 4 12 12 20 20 12 12 12 16 16 16 5 5 16 16 5 5 15 15 14 14 21 21 14 14 19 19 19 19 23 23 18 18 23 23 18 18 19 19 17 17 24 24 17 17 22 22 15 15 45 45 17 17 47 47 18 18 48 48 23 23 49 49 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 9 9 9 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 5 12 12 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 20 20 20 20 20 20 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 18 18 18 18 19 19 19 19 23 23 23 23 22 22 22 22 24 24 24 24 22 22 22 22 25 25 25 25 26 26 26 26 26 26 26 26 6 33 34 7 35 36 9 27 28 9 27 28 10 29 30 10 29 30 11 31 32 11 31 32 8 37 38 8 37 38 4 13 4 13 14 3 13 15 16 1 33 34 1 33 34 1 33 34 1 35 36 1 35 36 1 35 36 3 37 38 3 37 38 3 37 38 16 20 16 20 14 40 14 40 42 43 44 42 43 44 19 21 19 21 13 40 13 40 17 41 17 41 22 45 22 45 22 24 22 24 15 41 15 41 25 47 25 47 21 46 21 46 26 48 26 48 18 46 18 46 26 49 26 49 25 50 25 50 24 50 24 50 -58.1961 -177.9424 65.1132 58.4214 -64.7289 178.2199 -59.545 -179.2654 62.6198 177.618 57.8977 -60.2171 59.5482 -62.2103 178.5983 -177.7573 60.4842 -58.7072 -83.2277 38.3121 157.4552 154.749 -83.7113 35.4318 -74.7151 163.2756 48.0615 68.9986 -53.0107 -168.2248 -11.6511 173.1497 -154.9211 29.8797 -0.6457 -173.4197 1.8523 179.7803 -0.6976 57.9227 171.5339 -63.649 176.6252 -69.7635 55.0535 -66.0367 47.5745 172.3916 -58.2485 63.3333 -172.0057 65.5022 -172.916 -48.255 -176.5762 -54.9944 69.6666 -176.6802 -56.2216 61.0301 59.6069 -179.9345 -62.6828 -57.496 62.9626 -179.7857 173.4687 -6.1157 -1.6549 178.7608 0.3679 179.8065 179.9521 -0.6093 58.6803 178.0097 -62.1686 -120.8852 -1.5559 118.2658 -138.0789 41.9129 42.4081 -137.6001 0.8008 -178.6442 -179.6968 0.8582 -179.1663 1.6302 0.8419 -178.3616 179.1548 -1.5925 -0.8533 178.3993 -0.4261 179.8065 179.5599 -0.2075 -0.2052 179.0181 179.8091 -0.9676 0.1727 -179.706 -179.8416 0.2797 0.4195 -179.3134 -179.8191 0.448 0.1042 -179.9857 -179.6569 0.2532 0.2122 179.9396 -179.0204 0.707 -0.0308 -179.9564 179.8451 -0.0805 0.0386 179.9515 -179.8694 0.0434 -0.0764 -179.9912 179.8508 -0.0639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 300 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 50 50 50 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= 20910 NPrTT= 106648 LenC2= 15695 LenP2D= 47803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 4.53D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00135 0.00270 0.00498 0.00584 0.00682 0.00740 0.00792 0.01173 0.01488 0.01569 0.01676 0.01707 0.01714 0.01731 0.01739 0.01810 0.01903 0.01915 0.01942 0.01947 0.02002 0.02027 0.02066 0.02069 0.02098 0.02107 0.02132 0.02178 0.02223 0.02248 0.02273 0.03068 0.03276 0.04318 0.04347 0.04889 0.05015 0.05285 0.05421 0.05474 0.05487 0.05834 0.06225 0.06297 0.07217 0.07270 0.08560 0.08785 0.08894 0.09027 0.09127 0.09566 0.10869 0.11585 0.11827 0.12466 0.13003 0.13289 0.15500 0.15732 0.15826 0.15932 0.15977 0.15999 0.16000 0.16000 0.16002 0.16004 0.16031 0.16043 0.16131 0.16277 0.18656 0.21686 0.22000 0.22281 0.22339 0.22359 0.22737 0.23377 0.23598 0.23870 0.24233 0.24613 0.24793 0.25077 0.25259 0.25857 0.26890 0.27554 0.28304 0.28738 0.29204 0.30178 0.31785 0.31823 0.32099 0.32304 0.32388 0.32465 0.32468 0.32604 0.32710 0.33111 0.33206 0.33257 0.33287 0.33347 0.33541 0.33594 0.33756 0.33829 0.34658 0.34816 0.34880 0.34942 0.34951 0.34959 0.34969 0.35096 0.35305 0.35812 0.36958 0.38057 0.38258 0.38479 0.38726 0.39142 0.39768 0.40450 0.41014 0.41458 0.42291 0.44825 0.45520 0.45948 0.46930 0.48150 0.48576 0.49180 0.49881 0.51424 0.57919 RFO step: Lambda=-4.32473356D-09. 1 2 0.00136391 0.00000094 0.00000052 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 2.78756 2.78113 2.81391 2.80467 2.79654 2.78242 2.61332 1.92437 2.57684 2.61497 2.60241 2.90194 2.08749 2.11358 2.90820 2.11534 2.09170 2.93275 2.10710 2.09227 2.08330 2.10032 2.10110 2.08416 2.08673 2.08227 2.72421 2.63793 2.85762 2.81101 2.70104 2.65449 2.72468 2.06800 2.73775 2.70558 2.71239 2.71280 2.70684 2.07219 2.09442 2.08364 2.09494 2.62799 2.06557 2.07252 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2.02392 2.10259 2.15666 2.13779 2.07691 2.06849 2.10388 2.07650 2.10279 2.08129 2.07360 2.12829 2.06509 2.07985 2.13824 2.12352 2.11082 2.04882 1.94570 1.93878 1.94843 1.87677 1.87580 1.87481 2.11218 2.04926 2.12174 2.11579 2.07365 2.09375 2.10864 2.07615 2.09840 2.10786 2.07461 2.10071 2.09930 2.09736 2.08653 2.09713 2.09884 2.08722 -1.00418 -3.10862 1.11443 1.00943 -1.10230 3.11833 -1.01697 -3.13251 1.08801 3.02058 0.90504 -1.15763 1.01651 -1.09175 3.10401 -3.03754 1.13739 -0.95003 -1.46811 0.64404 2.71628 2.60734 -1.56370 0.50854 -1.44609 2.70292 0.65613 1.62037 -0.51381 -2.56059 -0.01308 3.13831 -3.07981 0.07157 -0.01243 -3.11325 0.01844 -3.14044 -0.00240 1.01236 3.05553 -1.10571 3.12291 -1.11711 1.00484 -1.10967 0.93350 3.05545 -1.02057 1.09603 -3.06915 1.11968 -3.04691 -0.92890 -3.10600 -0.98941 1.12860 2.90754 -1.24965 0.81440 0.75823 2.88422 -1.33492 -1.28440 0.84159 2.90564 3.12231 -0.01961 -0.00887 3.13239 -0.00607 3.13197 3.13586 -0.00928 1.05243 -3.13792 -1.04574 -2.08952 0.00331 2.09549 -3.05745 0.08096 0.08781 -3.05696 0.01184 -3.12614 -3.13358 0.01162 -3.14124 0.00773 0.00352 -3.13070 3.14087 -0.00329 -0.00377 3.13525 -0.00202 3.14100 3.13871 -0.00146 -0.00066 3.13381 -3.14136 -0.00690 0.00128 -3.14079 -3.14120 -0.00008 0.00179 -3.14006 -3.14128 0.00005 0.00072 3.14133 -3.13939 0.00122 0.00112 -3.14021 -3.13780 0.00406 -0.00034 3.14120 -3.14145 0.00009 0.00024 3.14118 -3.14036 0.00059 -0.00044 -3.14139 3.14121 0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.008244 0.001364 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.300578e-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 R51 R52 R53 1 1 2 2 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 17 18 18 19 20 20 20 21 21 22 23 23 24 24 25 25 26 9 10 6 7 8 11 12 39 5 12 14 9 27 28 10 29 30 11 31 32 33 34 35 36 37 38 13 16 20 15 16 19 21 40 18 19 23 22 24 41 42 43 44 22 45 46 25 47 26 48 26 49 50 1.4751 1.4717 1.4891 1.4842 1.4799 1.4724 1.3829 1.0183 1.3636 1.3838 1.3771 1.5356 1.1047 1.1185 1.539 1.1194 1.1069 1.5519 1.115 1.1072 1.1024 1.1114 1.1119 1.1029 1.1043 1.1019 1.4416 1.3959 1.5122 1.4875 1.4293 1.4047 1.4418 1.0943 1.4488 1.4317 1.4353 1.4356 1.4324 1.0966 1.1083 1.1026 1.1086 1.3907 1.0931 1.0967 1.3971 1.0971 1.398 1.0967 1.4317 1.0956 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 9 6 6 7 11 11 12 5 4 2 2 2 9 9 27 2 2 2 10 10 29 2 2 2 11 11 31 1 1 1 6 6 33 1 1 1 7 7 35 3 3 3 8 8 37 3 3 4 12 12 16 5 5 15 14 14 19 13 13 14 18 18 19 17 17 22 15 15 17 13 13 13 42 42 43 15 15 22 18 18 21 17 17 25 18 18 26 23 23 26 24 24 25 1 2 2 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 10 7 8 8 12 39 39 12 14 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 6 33 34 33 34 34 7 35 36 35 36 36 8 37 38 37 38 38 4 13 13 16 20 20 15 16 16 19 21 21 14 40 40 19 23 23 22 24 24 17 41 41 42 43 44 43 44 44 22 45 45 21 46 46 25 47 47 26 48 48 26 49 49 25 50 50 109.7563 110.1276 112.5027 114.2258 122.4868 118.8798 118.4969 119.913 120.6239 109.7782 109.7049 110.769 110.1827 109.1451 107.2264 109.4268 111.9296 109.1413 108.8842 109.3341 108.0845 110.3681 112.0835 108.8338 108.4682 109.5545 107.4681 111.089 105.3929 109.6302 111.2268 109.6835 109.735 111.2785 109.7062 105.512 109.2299 111.2915 109.7648 113.0095 108.9289 107.9521 109.7666 108.8588 108.2013 116.1514 121.4177 122.4283 116.012 121.0416 122.9464 115.9641 120.4713 123.5642 122.4876 118.996 118.5162 120.5422 118.9778 120.4796 119.2497 118.8091 121.9412 118.3217 119.1669 122.5113 121.6678 120.9425 117.3884 111.4807 111.0838 111.6373 107.5309 107.4748 107.4183 121.0191 117.4126 121.5681 121.2251 118.8107 119.9642 120.8156 118.9544 120.2301 120.7709 118.8663 120.3628 120.281 120.1708 119.5483 120.1565 120.2557 119.5878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 10 10 10 9 9 9 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 12 12 12 39 39 39 11 11 39 39 12 5 5 4 4 2 2 2 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 3 3 4 4 12 12 20 20 12 12 12 16 16 16 5 5 16 16 5 5 15 15 14 14 21 21 14 14 19 19 19 19 23 23 18 18 23 23 18 18 19 19 17 17 24 24 17 17 22 22 15 15 45 45 17 17 47 47 18 18 48 48 23 23 49 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 9 9 9 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 5 12 12 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 20 20 20 20 20 20 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 18 18 18 18 19 19 19 19 23 23 23 23 22 22 22 22 24 24 24 24 22 22 22 22 25 25 25 25 26 26 26 26 26 26 26 6 33 34 7 35 36 9 27 28 9 27 28 10 29 30 10 29 30 11 31 32 11 31 32 8 37 38 8 37 38 4 13 4 13 14 3 13 15 16 1 33 34 1 33 34 1 33 34 1 35 36 1 35 36 1 35 36 3 37 38 3 37 38 3 37 38 16 20 16 20 14 40 14 40 42 43 44 42 43 44 19 21 19 21 13 40 13 40 17 41 17 41 22 45 22 45 22 24 22 24 15 41 15 41 25 47 25 47 21 46 21 46 26 48 26 48 18 46 18 46 26 49 26 49 25 50 25 50 24 50 24 -57.5366 -178.1114 63.8514 57.8374 -63.1557 178.6679 -58.2661 -179.4801 62.339 173.0615 51.8474 -66.3335 58.24 -62.5541 177.8452 -174.0336 65.1723 -54.4284 -84.1229 36.8938 155.6217 149.3755 -89.6078 29.1201 -82.8451 154.8745 37.6019 92.841 -29.4395 -146.712 -0.7579 179.799 -176.4597 4.0972 -0.7126 -178.3678 1.0693 -179.9327 -0.15 58.0023 175.0664 -63.3546 178.9286 -64.0073 57.5717 -63.5806 53.4836 175.0626 -58.4731 62.7987 -175.8477 64.1549 -174.5733 -53.2196 -177.9596 -56.6878 64.6659 166.5799 -71.6096 46.6516 43.4322 165.2427 -76.4962 -73.5985 48.2119 166.4731 178.8881 -1.1358 -0.5198 179.4564 -0.3489 179.4352 179.6755 -0.5404 60.3491 -179.7402 -59.8672 -119.6765 0.2342 120.1072 -175.0827 4.7325 5.142 -175.0427 0.6916 -179.0893 -179.5429 0.6763 -179.979 0.451 0.2049 -179.3651 179.9569 -0.1934 -0.2205 179.6293 -0.1185 179.9645 179.8314 -0.0856 -0.0374 179.5472 -179.9857 -0.4011 0.0754 -179.9533 -179.9762 -0.0048 0.1042 -179.9108 -179.9818 0.0033 0.0421 179.9844 -179.8712 0.0711 0.066 -179.9189 -179.7775 0.2376 -0.0201 179.9768 -179.9911 0.0058 0.0139 179.9761 -179.9276 0.0346 -0.0256 -179.988 179.9775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.2508999999998 AuxInfo=1/0/N:20,26,25,24,23,22,21,11,8,6,7,9,10,16,19,13,18,17,15,14,12,3,5,4,2,1/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2/rA:50ONNN2N2CCCCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s2;s2;s1s6;s1s7;s3s8;s3s4;s12;s5;s14;s13s14;;s17;s15s17;s13;s15;s18s21;s17;s18;s23;s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s16;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.857530 0.000000 6.602687 3.793826 0.000000 6.727885 4.409738 2.397435 0.000000 7.622303 5.533086 3.591330 1.292000 0.000000 2.449446 1.501430 4.470212 4.333950 5.258428 0.000000 2.450914 1.500703 4.934553 5.594068 6.646497 2.453395 0.000000 4.262399 1.498210 2.522571 3.308665 4.483907 2.468677 2.471643 0.000000 1.443614 2.466030 5.843085 5.811495 6.697431 1.535548 2.872852 3.809938 0.000000 1.441312 2.463162 6.196682 6.782206 7.810880 2.868393 1.538024 3.811084 2.396180 0.000000 5.212785 2.449688 1.483520 2.812875 4.102538 3.138117 3.754803 1.545585 4.417173 4.863134 0.000000 7.201827 4.550999 1.401339 1.389956 2.341906 4.908337 5.672495 3.212089 6.391044 6.981732 2.496856 0.000000 8.563835 5.888742 2.474942 2.447128 2.788956 6.308590 6.896682 4.470674 7.806427 8.278481 3.825166 1.435836 0.000000 8.875488 6.649078 4.134976 2.323655 1.368566 6.532669 7.698319 5.440583 8.004857 8.961021 5.006588 2.739626 2.424134 0.000000 9.926045 7.909766 5.607670 3.644525 2.438800 7.627340 8.918568 6.775523 9.047498 10.136762 6.417106 4.214968 3.790873 1.477027 0.000000 9.309061 6.810738 3.704923 2.761372 2.413946 6.997007 7.816177 5.442393 8.508534 9.179548 4.903670 2.408547 1.388898 1.416660 2.530205 0.000000 12.275278 10.323522 7.847083 6.004046 4.803216 9.976378 11.351811 9.198288 11.348170 12.548847 8.744410 6.474622 5.804619 3.797417 2.436979 4.440036 0.000000 12.158374 10.461139 8.427204 6.358512 5.081389 9.979029 11.397530 9.430355 11.294223 12.538915 9.167482 7.036693 6.542518 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0.000000 12.855867 11.608025 9.914702 7.853193 6.494208 10.761851 12.702288 10.950498 11.766641 13.547149 10.636515 8.543289 8.076348 5.797015 4.309980 6.716525 2.484628 1.432397 3.788382 9.205195 3.782820 2.514543 2.838530 0.000000 14.319193 12.666468 10.329351 8.628045 7.366454 12.056093 13.789816 11.770563 13.231101 14.813122 11.320706 8.959128 8.122005 6.291594 4.939922 6.734527 2.463091 2.850054 3.780340 8.921019 5.123462 4.285085 1.397147 2.452587 0.000000 14.107966 12.715968 10.742506 8.823895 7.490922 11.954242 13.818527 11.958529 13.020569 14.734436 11.589015 9.360285 8.710991 6.612331 5.149747 7.318209 2.854381 2.460689 4.285902 9.684000 4.923266 3.786555 2.453413 1.397965 1.431744 0.000000 3.437026 2.132315 3.934072 3.216785 4.067498 1.104650 3.398420 2.662468 2.179213 3.865923 2.876048 4.093220 5.496181 5.402351 6.424745 6.009149 8.851810 8.733863 7.784646 6.604921 6.271552 7.501982 10.216363 10.009533 11.287125 11.194413 0.000000 2.763539 2.156240 4.736543 4.031267 4.729293 1.118457 2.724907 2.797770 2.176169 3.291835 3.794859 4.855056 6.150937 5.981236 6.905804 6.601907 9.254358 9.068820 8.251135 7.224753 6.666631 7.821473 10.618401 10.293747 11.643016 11.496111 1.789688 0.000000 2.768924 2.167191 5.327368 5.640941 6.607621 2.743193 1.119392 2.831975 3.308145 2.176359 4.316199 5.926903 7.137933 7.672864 8.782081 7.909944 11.133141 11.134239 10.013966 7.796214 8.794742 10.000822 12.405833 12.401388 13.515849 13.514844 3.752610 2.553173 0.000000 3.433017 2.122562 5.017278 6.006255 7.197819 3.396673 1.106879 2.701240 3.864829 2.172900 3.886580 5.983191 7.200804 8.213060 9.492209 8.217364 11.914125 12.065729 10.678143 7.597399 9.692298 10.989916 13.141850 13.403808 14.341129 14.463978 4.234346 3.740306 1.802070 0.000000 4.633352 2.161945 2.650917 2.843375 3.920105 2.604292 3.028315 1.115029 4.099680 4.378285 2.179027 2.983841 4.177196 4.851659 6.108877 4.959177 8.507569 8.718225 7.274826 4.977301 6.407061 7.730562 9.727303 10.080160 10.927468 11.088673 2.727349 2.501725 2.975005 3.417792 0.000000 4.801340 2.115116 2.892575 4.194815 5.441627 3.378052 2.536976 1.107179 4.575681 4.001098 2.187372 3.866452 4.967600 6.257749 7.628398 6.058025 10.013386 10.349102 8.703115 5.302957 8.071966 9.423674 11.158931 11.737773 12.420579 12.687899 3.730582 3.626785 2.834625 2.305899 1.791727 0.000000 2.062677 3.440305 6.436822 5.654550 6.243696 2.190763 3.852490 4.645010 1.102433 3.334985 5.233597 6.629286 8.008751 7.611426 8.384941 8.406127 10.663509 10.261460 9.787238 9.138713 7.879935 8.891228 12.083306 11.374736 13.002084 12.676700 2.561361 2.485473 4.088311 4.894329 4.743345 5.492218 0.000000 2.124345 2.751377 5.816791 5.642040 6.533341 2.177901 3.294310 4.084034 1.111441 2.690708 4.425252 6.338173 7.777690 7.872013 8.870726 8.427490 11.267891 11.055706 10.238811 8.709512 8.611377 9.759291 12.647429 12.268988 13.680279 13.506480 2.501141 3.098170 4.003053 4.091559 4.597732 4.826259 1.810566 0.000000 2.122658 2.733499 6.272524 6.837318 7.948205 3.276651 2.175254 4.083389 2.685284 1.111855 4.844161 7.151267 8.540135 9.174513 10.347261 9.443283 12.803857 12.750803 11.655845 9.156416 10.293479 11.525148 14.130265 14.029621 15.253466 15.207662 4.087531 3.980239 3.095009 2.479689 4.844877 4.255031 3.673106 2.485019 0.000000 2.061670 3.435689 7.130198 7.545695 8.555428 3.850539 2.194851 4.665768 3.337387 1.102892 5.833999 7.900492 9.225922 9.749201 10.847019 10.055673 13.242855 13.134249 12.148640 9.857004 10.726782 11.900289 14.569087 14.368678 15.650613 15.557963 4.897536 4.079144 2.484426 2.558415 5.156683 4.668793 4.113313 3.675777 1.811611 0.000000 5.554773 2.837384 2.107647 3.803413 5.157396 3.811367 3.950748 2.187928 4.820698 4.927662 1.104251 3.358630 4.546094 5.983844 7.417294 5.734028 9.822429 10.215296 8.471641 4.856354 7.936627 9.319049 10.950763 11.628142 12.242320 12.554556 3.582188 4.556983 4.690273 3.826649 3.084812 2.448449 5.704648 4.572803 4.676111 5.858905 0.000000 5.082902 2.626362 2.093379 2.461202 3.729089 2.853859 4.085014 2.174441 3.999038 4.941472 1.101888 2.654988 4.059455 4.785296 6.103151 4.923791 8.554800 8.777003 7.292400 4.902304 6.417758 7.773885 9.785696 10.158356 11.003960 11.174148 2.195556 3.549770 4.651835 4.429816 2.608526 3.079562 4.631889 3.891976 4.871245 5.987384 1.787080 0.000000 7.316850 4.427085 1.018331 3.272103 4.438008 5.227106 5.457395 3.093732 6.574378 6.756194 2.157145 2.072013 2.642660 4.744452 6.227944 4.016024 8.436066 9.105141 7.013882 2.551321 7.110508 8.477881 9.387592 10.536383 10.748143 11.273460 4.868265 5.579045 5.816994 5.292700 3.320614 3.115872 7.318160 6.581037 6.755858 7.598153 2.378571 2.960459 0.000000 10.224546 7.796490 4.600454 3.891299 3.425495 7.786538 8.939670 6.554671 9.230520 10.212624 5.903904 3.408879 2.150903 2.197122 2.822455 1.094337 4.113799 5.202834 2.742793 2.766151 4.245275 5.218743 4.770529 6.526510 6.163417 6.928661 7.101915 7.646585 8.879372 9.174495 5.942975 6.965525 9.486177 9.520452 10.493480 11.076085 6.670878 5.974921 4.759639 0.000000 11.365662 9.236803 6.406060 5.110761 4.136153 8.944405 10.404092 8.145278 10.297328 11.575643 7.560229 5.086531 4.075051 2.785290 2.181652 2.726339 2.167192 3.463835 1.096555 4.830931 3.454193 3.925653 2.706594 4.649229 4.098160 4.900134 8.186856 8.691781 10.261747 10.787676 7.418304 8.690617 10.349203 10.650104 11.917903 12.447791 8.409599 7.422366 6.715909 2.073884 0.000000 9.559389 6.717751 2.942381 4.214084 4.854198 7.301430 7.814200 5.380257 8.677946 9.108686 4.334051 2.900337 2.177735 4.502781 5.792074 3.286301 7.533636 8.503193 6.131072 1.108319 7.003962 8.231969 8.198425 9.879289 9.590873 10.360077 6.739130 7.566289 8.095501 7.678368 5.358056 5.455143 9.290545 8.666659 9.099040 9.972025 4.553710 4.803124 2.394763 3.536121 5.520080 0.000000 10.437587 7.675655 4.029028 4.643691 4.877365 8.115156 8.702806 6.264090 9.587125 10.084661 5.501374 3.487060 2.168427 4.096924 5.133594 2.671834 6.498002 7.624107 5.156624 1.102613 6.494526 7.583292 6.984758 8.937790 8.375901 9.265898 7.572099 8.150271 8.772898 8.642157 5.939552 6.338888 10.097474 9.746970 10.240033 10.897256 5.954881 5.938400 3.647275 2.421484 4.371903 1.783350 0.000000 9.174546 6.352618 2.952353 4.209841 4.856545 7.015800 7.225923 4.887678 8.491255 8.664364 4.337667 2.899694 2.179903 4.509564 5.802280 3.290653 7.571490 8.514573 6.173727 1.108597 6.986656 8.219389 8.258419 9.891353 9.644032 10.391114 6.662187 7.066643 7.296477 7.052784 4.659959 4.764529 9.127701 8.676372 8.839161 9.405538 4.733724 5.032583 2.370922 3.536897 5.596082 1.787532 1.782289 0.000000 8.250453 7.006879 5.964046 3.640548 2.379423 6.097828 8.147809 6.531546 7.115793 8.917961 6.314113 4.753622 4.998608 2.686587 2.173667 4.112755 3.937630 3.462534 3.420822 6.480478 1.093054 2.172624 5.372888 4.683273 6.196782 5.908967 5.329564 5.720115 7.963078 8.906793 5.742334 7.449601 6.814062 7.609381 9.358408 9.789745 7.342424 5.728810 6.812797 4.736871 4.340530 7.059960 6.779726 7.022083 0.000000 10.342876 9.419227 8.416212 6.124932 4.809168 8.395916 10.484290 9.004668 9.252556 11.163820 8.823616 7.144296 7.133593 4.682253 3.459459 5.986560 3.468576 2.186570 3.926142 8.521464 2.158778 1.096729 4.664421 2.745079 4.926817 4.136324 7.671698 7.921437 10.205540 11.297212 8.165005 9.905196 8.763998 9.785676 11.656579 11.980126 9.845370 8.215606 9.215361 6.258501 5.022371 9.150525 8.589068 9.123738 2.510744 0.000000 13.644962 11.648640 8.874320 7.526702 6.438738 11.266483 12.789545 10.585126 12.571682 13.940099 10.031438 7.560537 6.507079 5.156288 4.136027 5.188871 2.188221 3.474199 2.735799 7.077017 4.918184 4.661157 1.097052 3.935582 2.167703 3.450731 10.502885 10.940492 12.580456 13.203838 9.810151 11.122931 12.520000 12.958471 14.320630 14.792588 10.877866 9.859358 9.143322 4.405631 2.474061 7.732360 6.409915 7.814495 5.988884 5.618832 0.000000 12.840941 11.829386 10.450534 8.279232 6.917804 10.870820 12.890913 11.294410 11.766126 13.636556 11.048893 9.103353 8.779805 6.406990 4.947902 7.461087 3.474315 2.184366 4.665772 9.993551 4.129558 2.744850 3.935275 1.096749 3.450876 2.169600 10.140442 10.372777 12.569806 13.659767 10.419715 12.130455 11.278707 12.293246 14.140947 14.437856 12.056983 10.503239 11.140889 7.385797 5.606894 10.658861 9.807187 10.656616 4.851873 2.518148 5.032327 0.000000 15.359477 13.638558 11.161048 9.568077 8.341536 13.076436 14.758694 12.692764 14.276790 15.817499 12.215434 9.806977 8.875191 7.204781 5.915626 7.509832 3.457007 3.945620 4.669559 9.547650 6.194189 5.380718 2.165894 3.438887 1.095635 2.190321 12.308471 12.668694 14.482480 15.274404 11.856912 13.301982 14.070385 14.716135 16.251846 16.651994 13.111828 11.938036 11.515865 6.830564 4.802072 10.203403 8.906235 10.268861 7.274103 6.005267 2.500127 4.348795 0.000000 15.012148 13.718851 11.825511 9.876303 8.533585 12.910948 14.805451 12.997199 13.932575 15.687653 12.649023 10.443645 9.806417 7.692154 6.221535 8.413700 3.949917 3.455048 5.381491 10.773495 5.902087 4.678364 3.439456 2.167512 2.190727 1.095607 12.158616 12.430689 14.480555 15.476088 12.116477 13.737389 13.538874 14.431251 16.175992 16.498595 13.619866 12.212020 12.365796 8.014868 5.976974 11.447250 10.338062 11.476766 6.840555 4.846248 4.347785 2.504375 2.513026 0.000000 0.4130165 0.0682339 0.0595527 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= 280 280 280 280 280 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 20910 NPrTT= 106648 LenC2= 15737 LenP2D= 47896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 4.08D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 283 283 283 283 283 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1106.99262125784 -1107.10730542553 -0.114684167682 -1107.29080312743 -0.183497701905 -1107.30042812905 -0.009625001621 -1107.33023713036 -0.029809001303 -1107.33298209603 -0.002744965679 -1107.33309819530 -0.000116099264 -1107.33312587731 -0.000027682013 -1107.33313144918 -0.000005571872 -1107.33307487698 0.000056572207 -1107.33308572385 -0.000010846878 -1107.33308188618 0.000003837678 -1107.33308630245 -0.000004416278 -1107.33308641680 -0.000000114348 -1107.33308641840 -0.000000001599 -1107.33308641853 -0.000000000128 -1107.33308641859 -0.000000000064 -1107.33308641859 0.000000000006 -1107.33308642 18 1.102586040681e+03 -6.764340716253e+03 2.460639566802e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 402653184 MDV= 402458059 LenX= 402458059 LenY= 402362754 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. -1.24395355e-01 -2.16233278e+00 -4.77308395e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 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 1 1 0.005983839 0.016466519 -0.008470560 -0.007160916 0.001908198 -0.017787042 -0.005229102 0.016080465 -0.007881252 0.063444230 -0.023160295 0.012853758 -0.047680688 0.033856520 -0.011082257 0.000085672 -0.004569534 0.012643400 0.006082995 -0.005772672 0.008554764 0.005922653 0.000603006 0.009627277 -0.006353471 0.008423779 0.000855731 0.003410257 -0.001018602 -0.010376153 -0.002292392 -0.002206126 0.009631939 -0.007125705 -0.005090892 0.004469490 0.007505704 -0.000992417 0.001458890 -0.005079327 -0.007227318 -0.001211181 0.018420986 0.003265655 -0.002458243 -0.005976193 0.006957810 0.000446844 0.000082658 -0.015025363 0.009216208 -0.001471476 0.014480300 -0.008992884 -0.015221963 -0.002352517 0.000590020 0.000033567 -0.011087081 0.001942301 0.014225044 -0.002334677 0.002143945 -0.012849873 0.006783086 -0.002043205 0.014238230 -0.006208803 0.002262657 0.014402005 0.005582870 -0.005564907 -0.016025651 0.005092810 -0.001043685 -0.015857235 -0.003940426 0.004741205 0.003410219 0.001246229 -0.002837816 0.000778805 -0.000615220 -0.004148104 -0.002491281 0.003147480 -0.001479874 -0.000519862 0.001484614 0.001033975 -0.000107522 0.002055089 0.001323277 0.002818963 0.000493313 0.002222864 -0.004690096 -0.002094965 0.005600590 -0.002422898 -0.002953339 0.005465645 0.001101432 -0.006496338 0.001557396 0.001588956 -0.007314276 -0.000698223 -0.001935357 0.002475621 -0.005742945 -0.001057034 -0.008385620 -0.007215000 -0.001008722 -0.005555550 0.002014437 -0.001542887 -0.002776138 -0.001362201 0.000821983 -0.004260828 0.003160184 0.003367764 -0.001435820 0.002791497 -0.002863225 0.000849520 -0.001197457 0.005205351 -0.002153348 -0.003296050 0.001937307 -0.000117743 0.000022296 -0.000049060 0.003804838 -0.002781694 -0.000105179 -0.004592154 0.002961662 -0.000327678 0.004353128 -0.002763034 -0.003606458 -0.002473515 0.002080627 -0.003817367 0.002800726 -0.001239114 0.063444230 0.009677392 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1107.35100628105 -1107.35101530441 -0.000009023362 -1107.35118027086 -0.000164966448 -1107.35118861224 -0.000008341385 -1107.35118695390 0.000001658339 -1107.35118888381 -0.000001929913 -1107.35118893018 -0.000000046363 -1107.35118893063 -0.000000000450 -1107.35118893102 -0.000000000393 -1107.35118893105 -0.000000000034 -1107.35118893103 0.000000000023 -1107.35118893 11 1.101806783064e+03 -6.754457058124e+03 2.456248719044e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 402653184 MDV= 402458059 LenX= 402458059 LenY= 402362754 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 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 -18.750565 -14.031921 -14.022713 -14.019536 -13.989814 -9.981504 -9.942295 -9.941636 -9.933268 -9.931181 -9.929984 -9.926827 -9.920608 -9.919284 -9.918720 -9.917424 -9.915020 -9.912959 -9.910553 -9.905706 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0.919306 0.925609 0.940920 0.942099 0.946432 0.960832 0.964003 0.973047 0.978452 0.991657 0.999238 1.010225 1.026035 1.034405 1.036865 1.051020 1.060023 1.063050 1.071648 1.082689 1.106472 1.116527 1.124569 1.141403 1.144229 1.150972 1.168523 1.174480 1.184934 1.189917 1.207993 1.223150 1.235299 1.246287 1.270947 1.276292 1.298929 1.312432 1.318768 1.329294 1.432797 1.450914 1.466164 1.488287 1.495464 1.505916 1.578804 1.645893 1.715501 22.268837 22.427110 22.468647 22.480729 22.539489 22.548273 22.557251 22.572260 22.589625 22.602060 22.609161 22.616145 22.648969 22.662148 22.670195 22.694847 22.727668 22.751202 22.773398 22.780435 22.812106 31.465597 31.527509 31.536818 31.618318 41.530775 29.118381 22.045979 22.046329 22.046342 22.049493 15.954518 15.953112 15.954382 15.958556 15.958097 15.958533 15.952848 15.955829 15.957959 15.957714 15.953889 15.953355 15.953561 15.957262 15.955488 15.952964 15.955512 15.955011 15.954643 15.953934 15.953888 1.919530 2.389578 1.901780 1.839407 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2.718428 2.718103 2.696180 2.684978 2.650021 2.802620 2.627647 2.696693 2.735430 2.789716 2.863389 2.808517 2.813118 3.080226 2.732647 2.854270 2.753085 2.828631 2.776785 2.839013 3.408422 3.495639 3.039008 2.942530 3.391209 3.103781 3.545078 3.477713 4.148841 5.171265 57.413333 57.409958 57.402840 57.409281 57.412142 57.413908 57.412201 57.400233 57.403724 57.376891 57.393088 57.398676 57.384902 57.390199 57.405228 57.404790 57.401037 57.395964 57.384058 57.396605 57.381832 80.087782 80.074435 80.072315 80.043724 105.847422 1.101806783064D+03 PT11207.700S 2017-11-29T19:45:00.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O 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 H H -0.236179 -0.107266 -0.349280 -0.090237 -0.087076 -0.334245 -0.354281 -0.335555 -0.328191 -0.320051 -0.426561 0.021451 0.344240 -0.027322 0.423845 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0.29277 0.50973 0.29913 0.51449 0.28023 0.51159 0.25844 0.51697 0.28942 0.51567 0.26908 0.51224 0.29704 0.51201 0.29866 0.51595 0.27309 0.51480 0.25910 0.51040 0.23056 0.49898 0.18909 0.51669 0.25297 0.51891 0.26302 0.50600 0.25687 0.50936 0.24580 0.50637 0.26117 0.50992 0.19624 0.51568 0.24930 0.51668 0.24799 0.51581 0.24534 0.51628 0.25716 0.51612 0.25686 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O 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 H H -0.248755 -0.099947 -0.388211 -0.131544 -0.132553 -0.349320 -0.352245 -0.323918 -0.317973 -0.310602 -0.413407 0.059017 0.333761 0.020868 0.384065 -0.390735 0.386551 0.373378 -0.580313 -0.835921 -0.389685 -0.431061 -0.433807 -0.411071 -0.248308 -0.243894 0.234918 0.197903 0.191146 0.205288 0.229973 0.193610 0.215249 0.190724 0.189337 0.210952 0.226096 0.259031 0.311938 0.230344 0.218062 0.237131 0.244846 0.232461 0.293838 0.235015 0.235338 0.238853 0.226562 0.227019 0.00000 -8.71054840e-02 -2.53383492e+00 5.71886541e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2214 -6.4404 0.1454 6.4458 -147.0652 -132.4976 -159.7044 -21.0121 3.1424 -0.3166 -0.6428 13.9248 -13.2820 -21.0121 3.1424 -0.3166 -254.1694 -47.4049 20.4061 -94.4107 -123.0030 -5.5937 -6.0182 1.5713 22.9243 24.0345 -18735.2545 -2876.3049 -482.5304 -845.5215 16.1125 -202.9362 219.5217 -140.5494 251.0599 -3872.6177 -3483.3919 -629.8895 169.1013 92.0097 55.0388 0 -1107.3511889 4.164E-9 6.943E-6 -0.4778982,10.3527409,-9.8748427,-15.6220114,2.3363172,-0.2353889 C01 [X(C21H24N4O1)] -0.0871055 -2.5338349 0.0571887 @ 0.000001916 -0.000004604 -0.000006940 0.000001266 -0.000001687 0.000006151 -0.000012489 0.000008322 -0.000001733 -0.000005237 0.000015299 -0.000001097 0.000019264 0.000009117 0.000003550 0.000002466 0.000002940 -0.000006179 0.000002579 -0.000002672 -0.000006417 -0.000004943 -0.000011611 -0.000004190 -0.000002520 0.000000826 -0.000003324 0.000000821 -0.000003804 -0.000003986 -0.000001542 -0.000002274 -0.000001667 0.000007904 -0.000027660 0.000014530 0.000005986 0.000010782 0.000007404 -0.000028897 -0.000029194 -0.000010310 0.000014618 0.000014067 0.000006051 0.000001654 0.000019896 0.000001180 0.000005290 -0.000014243 0.000002925 0.000002738 0.000017584 -0.000003698 -0.000010127 0.000003661 -0.000001593 -0.000002039 -0.000001324 0.000007364 0.000001125 -0.000003385 -0.000001355 -0.000006210 -0.000003367 -0.000003349 0.000000186 0.000004323 0.000000769 0.000002958 -0.000000737 -0.000001864 -0.000000684 0.000005456 0.000001093 -0.000001222 -0.000000618 -0.000001468 -0.000000237 0.000000572 -0.000003106 0.000001062 -0.000003597 -0.000002760 -0.000000024 -0.000006916 -0.000000982 0.000000627 -0.000005173 -0.000001199 0.000000554 -0.000003436 0.000002119 -0.000001500 -0.000003617 0.000003578 0.000002267 -0.000000094 -0.000008274 0.000001113 0.000000054 -0.000008079 0.000000179 -0.000001744 -0.000004802 0.000000504 -0.000005562 -0.000005236 0.000002006 0.000003864 0.000003851 -0.000000192 0.000002549 0.000000081 0.000001027 0.000003830 0.000006080 -0.000000536 -0.000002807 0.000005386 0.000001676 0.000001796 0.000006033 -0.000000079 0.000003333 0.000006498 -0.000001715 0.000001414 0.000013559 -0.000005134 -0.000000796 0.000006265 -0.000001613 0.000002629 -0.000005049 0.000003211 0.000000566 -0.000005322 -0.000001747 0.000002932 0.000004682 -0.000000021 0.000000807 -0.000005709 0.000001361 0.000000746 0.000002907 0.000002349 0.000003557 -0.000002369 324.2508999999998 AuxInfo=1/0/N:20,26,25,24,23,22,21,11,8,6,7,9,10,16,19,13,18,17,15,14,12,3,5,4,2,1/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2/rA:50ONNN2N2CCCCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s2;s2;s1s6;s1s7;s3s8;s3s4;s12;s5;s14;s13s14;;s17;s15s17;s13;s15;s18s21;s17;s18;s23;s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s16;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000218047 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C21H24N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.2508999999998 0 1 AuxInfo=1/0/N:20,26,25,24,23,22,21,11,8,6,7,9,10,16,19,13,18,17,15,14,12,3,5,4,2,1/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2/rA:50ONNN2N2CCCCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s2;s2;s1s6;s1s7;s3s8;s3s4;s12;s5;s14;s13s14;;s17;s15s17;s13;s15;s18s21;s17;s18;s23;s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s16;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8218.inp" -scrdir="/scratch/" chk=000218047-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000218047 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 16 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 1 1 15.9949146 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 1.0078250 1.0078250 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000440 0.000069 0.107068 0.024463 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.833422e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2089.0503433105 308 720 308 93 93 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 50 50 50 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 0 0 324.2508999999998 AuxInfo=1/0/N:20,26,25,24,23,22,21,11,8,6,7,9,10,16,19,13,18,17,15,14,12,3,5,4,2,1/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2/rA:50ONNN2N2CCCCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s2;s2;s1s6;s1s7;s3s8;s3s4;s12;s5;s14;s13s14;;s17;s15s17;s13;s15;s18s21;s17;s18;s23;s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s16;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.901759 0.000000 6.617395 3.795017 0.000000 6.462777 4.220786 2.348227 0.000000 7.306199 5.371637 3.608011 1.363606 0.000000 2.482802 1.489055 4.389224 3.983835 4.874720 0.000000 2.485593 1.484166 4.982505 5.534408 6.632033 2.437419 0.000000 4.318001 1.479863 2.522473 3.344009 4.591768 2.468609 2.489022 0.000000 1.475115 2.474467 5.766192 5.369511 6.173754 1.535640 2.873875 3.809296 0.000000 1.471709 2.467894 6.223958 6.589794 7.623545 2.866565 1.538954 3.821084 2.410297 0.000000 5.293709 2.489423 1.472396 2.783688 4.145156 3.210460 3.774838 1.551942 4.459320 4.875028 0.000000 7.129941 4.516902 1.382912 1.383784 2.378288 4.718216 5.759593 3.308881 6.158718 6.979894 2.503536 0.000000 8.521852 5.893045 2.463540 2.476385 2.837139 6.115917 7.055711 4.593009 7.576252 8.345537 3.829974 1.441588 0.000000 8.607910 6.527174 4.135690 2.380987 1.377135 6.171104 7.746275 5.557858 7.518611 8.844390 5.032061 2.755270 2.453463 0.000000 9.567254 7.752352 5.617697 3.703907 2.429598 7.206428 8.938833 6.891313 8.458660 9.961503 6.446891 4.239984 3.838007 1.487524 0.000000 9.156923 6.753403 3.691330 2.797193 2.436358 6.707792 7.935371 5.560889 8.142819 9.170431 4.908890 2.406634 1.395934 1.429329 2.570349 0.000000 11.930542 10.213110 7.945762 6.169735 4.904098 9.626386 11.361470 9.329837 10.832531 12.385228 8.881596 6.565905 5.858701 3.853710 2.476831 4.465147 0.000000 11.675349 10.277322 8.483756 6.445681 5.092943 9.499117 11.398987 9.570763 10.573346 12.292150 9.226999 7.111323 6.661458 4.364699 2.877888 5.315054 1.448756 0.000000 10.933684 9.018910 6.553601 4.907389 3.735480 8.558102 10.189691 8.054895 9.841271 11.275223 7.552024 5.180076 4.427703 2.535849 1.404696 3.034123 1.431730 2.485106 0.000000 9.417998 6.622402 2.944605 3.853718 4.348668 7.122619 7.665875 5.217110 8.579411 9.030954 4.415295 2.571597 1.512187 3.862800 5.125839 2.555661 6.849152 7.829080 5.440438 0.000000 9.259957 7.847049 6.359391 4.150763 2.791374 7.046738 8.997611 7.222484 8.136361 9.857794 6.921440 5.044965 4.975108 2.524077 1.441837 3.855168 2.845101 2.462646 2.446608 6.372922 0.000000 10.365202 9.143527 7.744350 5.539489 4.181142 8.258330 10.255130 8.573031 9.257217 11.058189 8.305235 6.418948 6.250394 3.808706 2.465651 5.030951 2.476502 1.435551 2.829418 7.584068 1.390671 0.000000 13.313139 11.502678 9.004838 7.411868 6.208248 10.987229 12.642636 10.541464 12.225776 13.718572 10.049884 7.645787 6.753248 5.042697 3.794951 5.373946 1.435336 2.482584 2.506878 7.525174 4.280209 3.783943 0.000000 12.855867 11.608026 9.914702 7.853194 6.494209 10.761852 12.702288 10.950498 11.766641 13.547148 10.636516 8.543289 8.076348 5.797015 4.309980 6.716526 2.484628 1.432397 3.788383 9.205195 3.782820 2.514543 2.838531 0.000000 14.319193 12.666468 10.329350 8.628045 7.366454 12.056093 13.789816 11.770563 13.231102 14.813122 11.320707 8.959129 8.122005 6.291594 4.939922 6.734527 2.463091 2.850054 3.780340 8.921019 5.123462 4.285085 1.397147 2.452588 0.000000 14.107966 12.715968 10.742506 8.823895 7.490923 11.954242 13.818526 11.958528 13.020569 14.734436 11.589015 9.360286 8.710991 6.612331 5.149747 7.318210 2.854381 2.460689 4.285902 9.684000 4.923265 3.786554 2.453413 1.397965 1.431744 0.000000 3.437027 2.132316 3.934072 3.216785 4.067498 1.104651 3.398420 2.662469 2.179213 3.865923 2.876048 4.093220 5.496182 5.402351 6.424745 6.009149 8.851809 8.733863 7.784646 6.604920 6.271552 7.501982 10.216363 10.009533 11.287126 11.194413 0.000000 2.763539 2.156240 4.736543 4.031267 4.729292 1.118457 2.724907 2.797771 2.176169 3.291835 3.794859 4.855056 6.150937 5.981236 6.905804 6.601907 9.254357 9.068820 8.251135 7.224753 6.666631 7.821473 10.618402 10.293747 11.643016 11.496110 1.789688 0.000000 2.768924 2.167191 5.327369 5.640941 6.607621 2.743192 1.119392 2.831976 3.308145 2.176359 4.316199 5.926904 7.137934 7.672864 8.782081 7.909944 11.133140 11.134240 10.013966 7.796214 8.794742 10.000822 12.405834 12.401388 13.515849 13.514844 3.752610 2.553173 0.000000 3.433018 2.122562 5.017279 6.006255 7.197819 3.396673 1.106880 2.701241 3.864830 2.172901 3.886580 5.983192 7.200805 8.213060 9.492209 8.217364 11.914125 12.065730 10.678144 7.597399 9.692298 10.989917 13.141851 13.403808 14.341129 14.463978 4.234347 3.740306 1.802071 0.000000 4.633352 2.161945 2.650917 2.843375 3.920104 2.604291 3.028315 1.115028 4.099679 4.378285 2.179027 2.983841 4.177196 4.851659 6.108877 4.959177 8.507568 8.718226 7.274826 4.977301 6.407062 7.730563 9.727304 10.080160 10.927468 11.088673 2.727349 2.501725 2.975005 3.417792 0.000000 4.801340 2.115116 2.892576 4.194816 5.441627 3.378051 2.536976 1.107179 4.575680 4.001098 2.187372 3.866453 4.967601 6.257749 7.628398 6.058025 10.013386 10.349103 8.703115 5.302958 8.071966 9.423674 11.158932 11.737774 12.420579 12.687899 3.730583 3.626784 2.834624 2.305899 1.791728 0.000000 2.062677 3.440305 6.436823 5.654550 6.243695 2.190764 3.852490 4.645011 1.102434 3.334985 5.233597 6.629286 8.008752 7.611426 8.384941 8.406127 10.663509 10.261460 9.787238 9.138713 7.879936 8.891228 12.083307 11.374736 13.002084 12.676700 2.561361 2.485474 4.088311 4.894330 4.743346 5.492218 0.000000 2.124345 2.751377 5.816792 5.642040 6.533341 2.177901 3.294310 4.084034 1.111440 2.690708 4.425252 6.338173 7.777690 7.872013 8.870726 8.427489 11.267891 11.055706 10.238811 8.709512 8.611377 9.759291 12.647429 12.268987 13.680279 13.506480 2.501140 3.098170 4.003053 4.091560 4.597731 4.826259 1.810566 0.000000 2.122658 2.733498 6.272524 6.837317 7.948204 3.276650 2.175253 4.083390 2.685284 1.111855 4.844160 7.151267 8.540135 9.174512 10.347260 9.443282 12.803856 12.750803 11.655845 9.156415 10.293479 11.525148 14.130264 14.029620 15.253465 15.207661 4.087531 3.980239 3.095008 2.479689 4.844876 4.255030 3.673106 2.485019 0.000000 2.061670 3.435688 7.130198 7.545695 8.555427 3.850538 2.194851 4.665768 3.337387 1.102891 5.833999 7.900492 9.225922 9.749200 10.847019 10.055672 13.242854 13.134249 12.148640 9.857003 10.726782 11.900289 14.569087 14.368678 15.650613 15.557963 4.897536 4.079144 2.484426 2.558415 5.156682 4.668792 4.113312 3.675776 1.811610 0.000000 5.554773 2.837384 2.107648 3.803413 5.157396 3.811366 3.950748 2.187928 4.820698 4.927663 1.104251 3.358630 4.546094 5.983844 7.417294 5.734028 9.822429 10.215296 8.471641 4.856353 7.936627 9.319049 10.950763 11.628142 12.242320 12.554556 3.582188 4.556983 4.690274 3.826649 3.084812 2.448449 5.704648 4.572803 4.676111 5.858905 0.000000 5.082903 2.626363 2.093378 2.461201 3.729088 2.853859 4.085014 2.174441 3.999038 4.941473 1.101888 2.654987 4.059455 4.785295 6.103151 4.923790 8.554799 8.777003 7.292399 4.902303 6.417758 7.773885 9.785696 10.158356 11.003960 11.174148 2.195556 3.549770 4.651835 4.429816 2.608525 3.079562 4.631890 3.891977 4.871245 5.987384 1.787079 0.000000 7.316851 4.427085 1.018331 3.272103 4.438008 5.227106 5.457395 3.093731 6.574377 6.756194 2.157145 2.072013 2.642660 4.744452 6.227944 4.016024 8.436065 9.105141 7.013882 2.551321 7.110508 8.477880 9.387592 10.536383 10.748143 11.273460 4.868265 5.579045 5.816994 5.292700 3.320614 3.115873 7.318160 6.581037 6.755857 7.598153 2.378571 2.960458 0.000000 10.224547 7.796491 4.600454 3.891299 3.425496 7.786538 8.939670 6.554670 9.230520 10.212624 5.903905 3.408879 2.150903 2.197122 2.822455 1.094337 4.113798 5.202834 2.742792 2.766152 4.245275 5.218743 4.770529 6.526510 6.163417 6.928660 7.101916 7.646585 8.879372 9.174496 5.942975 6.965526 9.486177 9.520452 10.493480 11.076085 6.670878 5.974921 4.759639 0.000000 11.365663 9.236804 6.406060 5.110761 4.136154 8.944406 10.404092 8.145278 10.297328 11.575643 7.560229 5.086531 4.075050 2.785291 2.181652 2.726340 2.167192 3.463835 1.096555 4.830931 3.454194 3.925653 2.706594 4.649229 4.098160 4.900134 8.186856 8.691782 10.261748 10.787677 7.418304 8.690617 10.349203 10.650104 11.917903 12.447791 8.409599 7.422366 6.715909 2.073883 0.000000 9.559389 6.717751 2.942380 4.214084 4.854198 7.301430 7.814200 5.380256 8.677946 9.108686 4.334051 2.900336 2.177735 4.502781 5.792074 3.286301 7.533636 8.503193 6.131072 1.108319 7.003962 8.231969 8.198425 9.879289 9.590873 10.360077 6.739130 7.566289 8.095501 7.678368 5.358055 5.455143 9.290545 8.666659 9.099039 9.972025 4.553709 4.803123 2.394763 3.536122 5.520080 0.000000 10.437588 7.675655 4.029028 4.643691 4.877365 8.115157 8.702806 6.264090 9.587126 10.084661 5.501375 3.487061 2.168427 4.096924 5.133593 2.671833 6.498002 7.624107 5.156624 1.102614 6.494527 7.583292 6.984757 8.937791 8.375901 9.265897 7.572100 8.150272 8.772899 8.642157 5.939553 6.338889 10.097475 9.746971 10.240033 10.897256 5.954881 5.938400 3.647276 2.421484 4.371903 1.783351 0.000000 9.174546 6.352618 2.952352 4.209840 4.856545 7.015800 7.225923 4.887677 8.491255 8.664364 4.337667 2.899693 2.179903 4.509564 5.802279 3.290652 7.571489 8.514572 6.173727 1.108597 6.986655 8.219388 8.258419 9.891352 9.644032 10.391114 6.662188 7.066643 7.296477 7.052784 4.659959 4.764529 9.127701 8.676372 8.839161 9.405537 4.733725 5.032583 2.370923 3.536897 5.596081 1.787532 1.782289 0.000000 8.250453 7.006880 5.964046 3.640548 2.379424 6.097828 8.147809 6.531546 7.115793 8.917961 6.314113 4.753623 4.998608 2.686587 2.173668 4.112755 3.937630 3.462535 3.420823 6.480478 1.093055 2.172624 5.372889 4.683273 6.196782 5.908968 5.329564 5.720115 7.963078 8.906794 5.742334 7.449601 6.814061 7.609381 9.358407 9.789744 7.342424 5.728810 6.812797 4.736872 4.340531 7.059960 6.779727 7.022083 0.000000 10.342876 9.419228 8.416212 6.124932 4.809169 8.395916 10.484290 9.004668 9.252556 11.163820 8.823617 7.144297 7.133594 4.682254 3.459460 5.986560 3.468575 2.186570 3.926143 8.521465 2.158778 1.096729 4.664421 2.745078 4.926817 4.136324 7.671699 7.921438 10.205540 11.297213 8.165005 9.905197 8.763999 9.785676 11.656579 11.980126 9.845371 8.215606 9.215361 6.258501 5.022372 9.150525 8.589068 9.123737 2.510744 0.000000 13.644963 11.648640 8.874320 7.526702 6.438739 11.266484 12.789545 10.585125 12.571683 13.940099 10.031439 7.560537 6.507079 5.156289 4.136027 5.188872 2.188222 3.474199 2.735799 7.077018 4.918184 4.661157 1.097051 3.935582 2.167702 3.450730 10.502886 10.940492 12.580457 13.203839 9.810152 11.122932 12.520000 12.958472 14.320630 14.792588 10.877866 9.859358 9.143322 4.405631 2.474062 7.732360 6.409916 7.814495 5.988885 5.618832 0.000000 12.840940 11.829386 10.450534 8.279232 6.917804 10.870820 12.890913 11.294409 11.766126 13.636555 11.048894 9.103353 8.779805 6.406990 4.947902 7.461087 3.474315 2.184366 4.665773 9.993551 4.129557 2.744849 3.935276 1.096749 3.450877 2.169600 10.140442 10.372777 12.569806 13.659767 10.419715 12.130455 11.278707 12.293246 14.140946 14.437855 12.056983 10.503238 11.140889 7.385797 5.606894 10.658861 9.807187 10.656615 4.851872 2.518148 5.032327 0.000000 15.359477 13.638558 11.161048 9.568077 8.341537 13.076437 14.758694 12.692764 14.276790 15.817499 12.215434 9.806977 8.875191 7.204781 5.915626 7.509832 3.457008 3.945620 4.669559 9.547650 6.194189 5.380718 2.165894 3.438888 1.095635 2.190321 12.308471 12.668695 14.482480 15.274405 11.856912 13.301983 14.070385 14.716135 16.251846 16.651994 13.111828 11.938036 11.515865 6.830563 4.802072 10.203403 8.906234 10.268860 7.274103 6.005267 2.500127 4.348796 0.000000 15.012148 13.718851 11.825510 9.876303 8.533586 12.910948 14.805451 12.997198 13.932575 15.687653 12.649024 10.443646 9.806417 7.692154 6.221535 8.413700 3.949917 3.455047 5.381491 10.773495 5.902086 4.678364 3.439456 2.167511 2.190728 1.095607 12.158616 12.430689 14.480555 15.476088 12.116477 13.737389 13.538874 14.431251 16.175992 16.498595 13.619866 12.212020 12.365795 8.014867 5.976974 11.447250 10.338062 11.476765 6.840555 4.846247 4.347785 2.504376 2.513026 0.000000 C21H24N4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.2508999999998 AuxInfo=1/0/N:20,26,25,24,23,22,21,11,8,6,7,9,10,16,19,13,18,17,15,14,12,3,5,4,2,1/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2/rA:50ONNN2N2CCCCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s2;s2;s1s6;s1s7;s3s8;s3s4;s12;s5;s14;s13s14;;s17;s15s17;s13;s15;s18s21;s17;s18;s23;s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s16;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4130165 0.0682338 0.0595527 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= 20910 NPrTT= 106648 LenC2= 15737 LenP2D= 47896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 4.08D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 283 283 283 283 284 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1107.02597125608 -1107.12670989911 -0.100738643037 -1107.28593586611 -0.159225966994 -1106.63387251718 0.652063348930 -1107.27349787829 -0.639625361112 -1107.34983244711 -0.076334568815 -1107.35099234733 -0.001159900222 -1107.35129523814 -0.000302890809 -1107.35131523627 -0.000019998133 -1107.35133246267 -0.000017226398 -1107.35110820633 0.000224256338 -1107.35111763768 -0.000009431349 -1107.35111513520 0.000002502476 -1107.35111803786 -0.000002902661 -1107.35111812630 -0.000000088433 -1107.35111812812 -0.000000001826 -1107.35111812841 -0.000000000283 -1107.35111812845 -0.000000000044 -1107.35111812840 0.000000000053 -1107.35111813 19 1.101807046888e+03 -6.754457355308e+03 2.456248846981e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307450 IEndB= 307450 NGot= 402653184 MDV= 402457547 LenX= 402457547 LenY= 402362242 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652372 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= 620000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 1.35D+03 2.19D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 2.73D+02 2.54D+00. 150 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 1.02D+00 8.34D-02. 150 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 3.90D-04 1.62D-03. 94 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 1.12D-07 3.56D-05. 11 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 2.38D-11 3.48D-07. 2 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 3.62D-15 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 707 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 300.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 487.130 48.320 274.015 -14.938 10.237 139.395 858.525 76.394 550.096 -49.989 29.068 232.366 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7797.200S 2017-11-29T20:17:45.000+01:00 -18.75057 -14.03191 -14.02272 -14.01955 -13.98981 -9.98151 -9.94230 -9.94163 -9.93326 -9.93118 -9.92998 -9.92683 -9.92061 -9.91928 -9.91871 -9.91742 -9.91502 -9.91296 -9.91055 -9.90571 -9.90561 -9.90525 -9.90499 -9.90396 -9.90089 -9.89529 -0.93088 -0.92354 -0.86850 -0.83414 -0.79359 -0.76516 -0.75606 -0.72960 -0.69896 -0.69175 -0.68288 -0.67128 -0.66374 -0.64704 -0.62309 -0.58986 -0.57983 -0.57893 -0.55631 -0.54641 -0.54050 -0.53415 -0.50018 -0.49665 -0.47615 -0.45795 -0.45614 -0.44846 -0.44001 -0.42476 -0.41887 -0.41279 -0.40847 -0.40607 -0.40219 -0.39910 -0.38515 -0.37967 -0.37708 -0.37266 -0.37004 -0.36821 -0.36796 -0.35933 -0.35189 -0.34733 -0.34463 -0.34262 -0.33859 -0.32322 -0.31612 -0.30810 -0.30638 -0.29843 -0.29119 -0.28732 -0.27695 -0.26479 -0.25707 -0.25231 -0.24875 -0.22408 -0.19900 -0.19505 -0.18192 -0.17664 -0.16388 -0.07788 -0.07568 -0.05110 -0.01877 -0.00322 0.03494 0.04746 0.05732 0.07788 0.08548 0.08968 0.09444 0.09963 0.10214 0.10606 0.10987 0.11192 0.12197 0.12306 0.13047 0.13361 0.13645 0.13752 0.13848 0.13937 0.14089 0.14227 0.15429 0.15468 0.15838 0.16438 0.16860 0.17246 0.17906 0.18258 0.19012 0.19155 0.19486 0.20362 0.20534 0.20846 0.21320 0.21874 0.22218 0.22407 0.22737 0.23048 0.23388 0.23867 0.24357 0.24923 0.25645 0.25896 0.26425 0.26599 0.26969 0.27920 0.28659 0.28871 0.29649 0.30632 0.30953 0.31104 0.31859 0.32008 0.32627 0.32930 0.33107 0.34078 0.34387 0.34694 0.34911 0.35368 0.35605 0.35978 0.36691 0.37017 0.37368 0.37633 0.37874 0.38209 0.38629 0.38671 0.38963 0.39399 0.40181 0.40622 0.40818 0.41712 0.42025 0.42272 0.42524 0.42561 0.43477 0.43966 0.44995 0.45103 0.46107 0.46737 0.47921 0.48217 0.48599 0.49358 0.50763 0.50854 0.51633 0.52780 0.54580 0.55396 0.56033 0.56569 0.57064 0.58160 0.59241 0.59930 0.61003 0.61864 0.63036 0.63394 0.63962 0.65315 0.68486 0.69757 0.69887 0.72457 0.73111 0.73745 0.75975 0.77728 0.78088 0.79493 0.81742 0.82206 0.83903 0.84814 0.85624 0.87982 0.89050 0.89711 0.90717 0.91931 0.92561 0.94093 0.94210 0.94644 0.96082 0.96401 0.97302 0.97847 0.99166 0.99922 1.01023 1.02604 1.03441 1.03689 1.05102 1.06002 1.06307 1.07166 1.08269 1.10648 1.11654 1.12458 1.14141 1.14424 1.15097 1.16852 1.17450 1.18496 1.18993 1.20801 1.22313 1.23527 1.24629 1.27095 1.27631 1.29893 1.31245 1.31876 1.32930 1.43279 1.45090 1.46616 1.48828 1.49547 1.50590 1.57879 1.64592 1.71549 22.26884 22.42711 22.46865 22.48073 22.53950 22.54828 22.55725 22.57226 22.58962 22.60206 22.60917 22.61614 22.64898 22.66215 22.67020 22.69485 22.72767 22.75120 22.77340 22.78043 22.81211 31.46559 31.52751 31.53682 31.61831 41.53077 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O 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 H H -0.248889 -0.100264 -0.388339 -0.131517 -0.132547 -0.349180 -0.351962 -0.323603 -0.317792 -0.310489 -0.413528 0.059123 0.333750 0.020881 0.384075 -0.390798 0.386560 0.373403 -0.580297 -0.835907 -0.389776 -0.431075 -0.433846 -0.411072 -0.248281 -0.243919 0.234905 0.197837 0.191073 0.205242 0.229922 0.193550 0.215219 0.190655 0.189282 0.210931 0.226123 0.259044 0.311943 0.230353 0.218076 0.237139 0.244840 0.232465 0.293887 0.235019 0.235346 0.238858 0.226551 0.227026 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 O 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 -0.248889 -0.100264 -0.076396 -0.131517 -0.132547 0.083562 0.044353 0.099869 0.088082 0.089724 0.071639 0.059123 0.333750 0.020881 0.384075 -0.160445 0.386560 0.373403 -0.362221 -0.121462 -0.095890 -0.196056 -0.198500 -0.172214 -0.021730 -0.016893 0.00000 -6.19278729e-02 2.50775507e+00 3.71843669e-01 4.87129525e+02 4.83197106e+01 2.74015055e+02 -1.49381022e+01 1.02367028e+01 1.39395174e+02 -13.4010 -3.5645 -0.0006 0.0005 0.0010 2.3040 10.1171 12.4369 19.6423 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 2.7326 10.9133 19.5532 36.2375 45.1499 70.2679 79.4288 101.1374 115.8190 158.5987 177.5020 183.4175 188.0398 217.0424 228.6721 246.9239 255.7651 264.3488 290.4547 325.4820 342.3510 362.0477 376.7401 381.0552 404.6026 410.6270 425.5199 432.7801 466.7854 474.3940 482.0910 499.8320 514.8852 525.6589 555.5144 576.5369 604.1082 618.3252 625.0894 671.3375 677.5744 729.1382 749.4302 761.7485 764.6790 766.5003 787.8284 791.9652 807.9486 837.7109 840.3692 843.0293 877.1749 894.3799 901.4645 908.4657 912.9164 941.7977 962.1011 984.8857 988.5143 995.5111 1010.9246 1020.9973 1023.7533 1028.6897 1035.0444 1045.1039 1051.6969 1057.5100 1076.1412 1085.9284 1103.1214 1120.0398 1127.0709 1135.9207 1155.9521 1166.9625 1171.4610 1181.0200 1190.1171 1206.9101 1225.9793 1235.9010 1249.1191 1269.7355 1273.4215 1277.0512 1294.3004 1296.4464 1305.9696 1318.7050 1333.7678 1347.5546 1352.2736 1365.0406 1369.2646 1373.3625 1385.0591 1390.6396 1406.4491 1414.6659 1417.9085 1431.0394 1441.1006 1443.0174 1448.0778 1450.4852 1453.0795 1462.3883 1468.4465 1468.7455 1475.2532 1486.5688 1511.7163 1555.5453 1578.7428 1595.7162 1605.7477 1637.8719 2865.9217 2880.6126 2911.1339 2951.7246 2958.9274 2959.3140 3015.4472 3023.7337 3027.4058 3031.0541 3051.1798 3077.2608 3084.9065 3087.4254 3097.3257 3116.7706 3122.4451 3123.4488 3126.9276 3140.8884 3144.9277 3160.8118 3174.2003 3589.2031 5.0838 4.8622 2.9636 4.4012 5.0575 4.8551 4.7205 5.4924 3.7910 1.6511 1.6734 3.6890 2.9488 3.8854 3.0213 2.0756 3.9370 3.8233 3.6670 2.4990 2.5711 3.4204 2.1062 2.2505 2.0497 3.7595 3.1812 4.1605 2.7813 2.4819 4.5821 5.4488 6.3820 4.1421 5.5931 3.0804 4.1263 3.0347 4.2468 2.8869 6.0596 2.6164 2.1014 4.3750 3.6566 2.2420 2.3860 2.3589 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