Gaussian 09 GINC-KIMIK2027 CBGUSER 000299169 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 264.1940999999998 0 1 AuxInfo=1/0/N:13,14,11,8,9,17,18,19,20,6,7,10,12,16,21,15,5,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,14.3,15.3,16.3,20.1/rA:47OO1NNCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s3s5;s8s9;s1s5;s3;s3;s1s2;s15;s16;s16;s17;s18;s4s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3375.inp" -scrdir="/scratch/" chk=000299169.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 000299169 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 12 15 15 10 13 14 21 46 47 6 7 10 12 8 22 23 9 24 25 11 26 27 11 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 17 18 19 42 20 43 21 44 21 45 1.4654 1.3776 1.2141 1.5004 1.4936 1.4933 1.3988 1.0064 1.0066 1.5508 1.5476 1.5613 1.5459 1.5348 1.1068 1.1071 1.5354 1.1064 1.1065 1.532 1.106 1.1073 1.5368 1.1053 1.1125 1.1119 1.1088 1.1054 1.1075 1.105 1.1041 1.1052 1.099 1.1013 1.1016 1.102 1.0995 1.4723 1.4086 1.4062 1.3876 1.0953 1.3885 1.0945 1.4172 1.0861 1.417 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 10 10 13 21 21 46 6 6 6 7 7 10 5 5 5 8 8 22 5 5 5 9 9 24 6 6 6 11 11 26 7 7 7 11 11 28 3 3 3 5 5 30 8 8 8 9 9 32 1 1 1 5 5 34 3 3 3 36 36 37 3 3 3 39 39 40 1 1 2 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 4 4 19 1 3 3 3 4 4 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 13 14 14 46 47 47 7 10 12 10 12 12 8 22 23 22 23 23 9 24 25 24 25 25 11 26 27 26 27 27 11 28 29 28 29 29 5 30 31 30 31 31 9 32 33 32 33 33 5 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 2 16 16 17 18 18 19 42 42 20 43 43 21 44 44 21 45 45 19 20 20 118.2731 111.1185 111.3425 110.1276 118.9254 118.8999 114.5137 110.7373 110.5586 108.2772 107.4548 110.3044 109.5087 113.8144 109.8198 109.6654 110.0055 108.9003 104.1905 113.0931 109.051 109.7088 109.3311 109.1811 106.2455 112.1775 109.5316 109.6951 109.9574 109.3479 105.939 113.1192 108.9999 109.3716 110.072 109.2529 105.7602 109.8947 112.1351 111.5992 108.2845 108.8422 105.9296 111.9379 109.951 109.4856 109.8988 109.6513 105.7262 108.9908 102.2173 109.8147 112.2 112.4837 110.6265 109.0854 114.9667 108.6289 108.2007 107.3036 108.3953 109.0273 108.8299 115.0577 106.978 108.4917 108.161 121.6561 110.6574 127.6819 118.3309 121.9022 119.7669 120.5652 119.0265 120.4081 120.5816 119.1397 120.2785 119.4358 120.1434 120.4168 119.4413 120.1828 120.372 119.8465 119.8778 120.2069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 12 12 13 13 13 14 14 14 10 10 10 14 14 14 10 10 10 13 13 13 46 46 47 47 7 7 7 10 10 10 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 10 10 10 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 1 1 2 2 15 15 18 18 15 15 17 17 16 16 42 42 16 16 43 43 17 17 44 44 18 18 45 45 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 12 12 12 15 15 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 21 21 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 5 34 35 2 16 5 30 31 5 30 31 36 37 38 36 37 38 39 40 41 39 40 41 19 20 19 20 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 3 30 31 3 30 31 3 30 31 1 34 35 1 34 35 1 34 35 11 26 27 11 26 27 11 26 27 11 28 29 11 28 29 11 28 29 9 32 33 9 32 33 9 32 33 8 32 33 8 32 33 8 32 33 17 18 17 18 19 42 19 42 20 43 20 43 21 44 21 44 21 45 21 45 4 20 4 20 4 19 4 19 108.1451 -132.9495 -15.4889 2.9112 -177.8121 -109.6218 10.8691 129.5359 127.219 -112.29 6.3768 53.3353 -68.3786 170.0002 177.1892 55.4752 -66.1459 -60.287 -176.643 61.8259 175.9892 59.6332 -61.8979 165.2937 -17.7136 17.4567 -165.5506 -18.4824 -142.3009 103.7751 -137.4651 98.7164 -15.2076 102.569 -21.2495 -135.1735 58.3189 -63.5488 -179.5305 179.1603 57.2925 -58.6891 -61.5253 176.607 60.6253 -57.4505 179.7576 65.0384 -178.4045 58.8037 -55.9155 61.7733 -61.0186 -175.7378 173.124 60.6562 -64.8421 -65.5569 -178.0247 56.4769 52.5028 -59.965 174.5366 -38.5513 -160.9426 83.1787 85.1666 -37.2248 -153.1034 -161.2295 76.3791 -39.4995 -37.7174 -160.5151 84.2986 83.993 -38.8047 -153.991 -160.1627 77.0396 -38.1467 59.889 -177.6611 -61.9199 -177.9618 -55.5119 60.2293 -62.0394 60.4105 176.1517 -20.1826 -142.6623 101.5311 102.0179 -20.4617 -136.2683 -142.265 95.2553 -20.5513 -178.2393 1.7934 0.9828 -178.9845 179.8017 -0.0569 -0.2303 179.9112 -179.7792 0.0707 0.2539 -179.8961 0.3443 179.6259 -179.7992 -0.5175 -0.3908 -179.6731 179.7609 0.4787 176.5006 -0.4821 -2.779 -179.7617 -176.4765 0.5052 2.8043 179.7861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 273 282 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= 15931 NPrTT= 79920 LenC2= 13956 LenP2D= 43877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.00D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 273 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00368 0.00442 0.00454 0.00478 0.00570 0.00671 0.00737 0.00959 0.01180 0.01276 0.01707 0.01719 0.01765 0.01824 0.01866 0.01912 0.02020 0.02028 0.02086 0.02100 0.02144 0.02152 0.02189 0.02455 0.03405 0.03807 0.04116 0.04476 0.04644 0.04680 0.04810 0.04908 0.05305 0.05322 0.05450 0.05652 0.05715 0.06153 0.06275 0.06776 0.06804 0.06900 0.07212 0.07286 0.07705 0.08071 0.08181 0.08333 0.08450 0.08643 0.09108 0.09259 0.09563 0.11666 0.12058 0.12152 0.13116 0.13828 0.14260 0.15742 0.15914 0.15995 0.15999 0.16000 0.16000 0.16005 0.16010 0.16022 0.16045 0.16215 0.16274 0.17295 0.18558 0.19041 0.19443 0.21612 0.22005 0.22711 0.23678 0.24154 0.24465 0.24768 0.24998 0.25225 0.25621 0.25869 0.27023 0.27621 0.27986 0.28459 0.29115 0.30142 0.30405 0.31144 0.32152 0.32479 0.32729 0.32824 0.32884 0.32911 0.32924 0.32996 0.33027 0.33075 0.33087 0.33127 0.33155 0.33172 0.33307 0.33344 0.33399 0.33477 0.33550 0.33764 0.33775 0.33961 0.34210 0.34296 0.34507 0.35288 0.35387 0.35780 0.40174 0.40805 0.41112 0.43634 0.44025 0.45739 0.45885 0.46562 0.47688 0.50632 0.51701 0.84800 RFO step: Lambda=-6.96898971D-08. 1 2 3 0.00114346 0.00000122 0.00000000 0.00000150 0.00000141 0.00000141 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 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 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 2.81999 2.65890 2.38104 2.80624 2.78976 2.78624 2.62802 1.92010 1.92010 2.95802 2.95365 2.95569 2.91651 2.91867 2.09764 2.09024 2.91936 2.09777 2.08919 2.94419 2.09166 2.09552 2.94385 2.09081 2.09248 2.09974 2.09707 2.09310 2.09282 2.08569 2.08703 2.08344 2.11785 2.09023 2.08696 2.09034 2.11714 2.79838 2.68693 2.68652 2.64863 2.06966 2.65106 2.06665 2.70003 2.07263 2.69956 2.07284 2.05124 1.99524 1.99934 1.95941 2.11041 2.10982 2.06295 1.92485 1.92347 1.85379 1.89121 1.94252 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0.00105 0.00109 0.00098 0.00105 0.00109 0.00083 0.00090 0.00094 0.00032 0.00051 0.00046 0.00023 0.00042 0.00036 0.00002 0.00021 0.00016 -0.00076 -0.00079 -0.00085 -0.00091 -0.00094 -0.00101 -0.00091 -0.00094 -0.00101 0.00008 0.00009 0.00008 -0.00016 -0.00015 -0.00016 -0.00002 -0.00002 -0.00002 0.00049 0.00051 0.00045 0.00048 0.00008 0.00006 0.00006 0.00004 -0.00007 -0.00009 -0.00004 -0.00006 -0.00005 -0.00004 -0.00003 -0.00003 0.00002 -0.00004 0.00004 -0.00002 -0.00003 0.00002 -0.00003 0.00002 0.00004 -0.00001 0.00010 0.00005 2.81991 2.65892 2.38105 2.80626 2.78977 2.78623 2.62801 1.92009 1.92009 2.95803 2.95355 2.95573 2.91658 2.91870 2.09759 2.09025 2.91927 2.09779 2.08916 2.94426 2.09165 2.09551 2.94395 2.09079 2.09245 2.09975 2.09710 2.09309 2.09283 2.08568 2.08702 2.08344 2.11783 2.09022 2.08695 2.09033 2.11714 2.79826 2.68693 2.68652 2.64859 2.06967 2.65103 2.06666 2.70003 2.07262 2.69956 2.07283 2.05125 1.99515 1.99932 1.95937 2.11041 2.10983 2.06294 1.92490 1.92342 1.85369 1.89110 1.94273 1.92827 1.94681 1.91830 1.89390 1.89049 1.95622 1.85589 1.95216 1.90504 1.91864 1.89959 1.93205 1.85345 1.93380 1.92703 1.90762 1.92288 1.91753 1.85327 1.93623 1.92506 1.90112 1.92278 1.92673 1.84997 1.99957 1.92972 1.90981 1.88599 1.87669 1.85594 1.94713 1.91014 1.91557 1.91920 1.91019 1.85956 1.94636 1.84017 1.88821 1.91252 1.94383 1.93011 1.91792 1.97342 1.91553 1.88503 1.88953 1.88018 1.92190 1.91426 1.98203 1.88093 1.88298 1.87857 2.14463 1.95359 2.18497 2.06822 2.14359 2.07136 2.11212 2.06413 2.10693 2.10863 2.07747 2.09709 2.09971 2.09589 2.08759 2.10233 2.09490 2.08596 2.10552 2.10544 2.07222 1.97275 -2.23608 -0.17070 0.01087 -3.13346 -1.87499 0.26099 2.29953 2.11195 -2.03526 0.00328 0.87458 -1.23296 2.95057 -3.09323 1.08241 -1.01724 -0.90933 -2.97642 1.20432 3.06054 0.99345 -1.10900 3.13906 -0.00291 0.00097 -3.14100 0.54829 -1.54884 2.71159 -1.53888 2.64717 0.62442 2.65537 0.55825 -1.46451 0.54319 -1.55992 2.69690 2.64982 0.54672 -1.47965 -1.50971 2.67037 0.64400 -1.07447 3.04919 1.05237 3.10116 0.94163 -1.05519 0.96865 -1.19087 3.09549 3.06985 1.03915 -1.10204 -1.11780 3.13469 0.99350 0.98409 -1.04661 3.09538 -1.14422 3.00372 0.97129 0.96919 -1.16606 3.08469 3.01127 0.87602 -1.15642 -1.13232 3.01545 0.99192 0.97397 -1.16145 3.09821 3.00475 0.86933 -1.15420 0.54960 2.67756 -1.57071 2.68726 -1.46797 0.56695 -1.56005 0.56791 2.60283 0.53063 -1.59210 2.65405 2.66736 0.54464 -1.49240 -1.57856 2.58191 0.54487 -3.13072 0.01443 0.00806 -3.12998 -3.13944 0.00219 -0.00125 3.14038 3.13955 -0.00252 0.00151 -3.14055 0.00055 -3.14107 -3.14108 0.00048 -0.00108 3.14083 3.14099 -0.00028 3.14114 -0.00008 -0.00042 3.14154 -3.14088 0.00035 0.00040 -3.14156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000010 0.006677 0.001143 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.095365e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 12 15 15 10 13 14 21 46 47 6 7 10 12 8 22 23 9 24 25 11 26 27 11 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 17 18 19 42 20 43 21 44 21 45 1.4923 1.407 1.26 1.485 1.4763 1.4744 1.3907 1.0161 1.0161 1.5653 1.563 1.5641 1.5433 1.5445 1.11 1.1061 1.5449 1.1101 1.1056 1.558 1.1069 1.1089 1.5578 1.1064 1.1073 1.1111 1.1097 1.1076 1.1075 1.1037 1.1044 1.1025 1.1207 1.1061 1.1044 1.1062 1.1203 1.4808 1.4219 1.4216 1.4016 1.0952 1.4029 1.0936 1.4288 1.0968 1.4285 1.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 10 10 13 21 21 46 6 6 6 7 7 10 5 5 5 8 8 22 5 5 5 9 9 24 6 6 6 11 11 26 7 7 7 11 11 28 3 3 3 5 5 30 8 8 8 9 9 32 1 1 1 5 5 34 3 3 3 36 36 37 3 3 3 39 39 40 1 1 2 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 4 4 19 1 3 3 3 4 4 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 13 14 14 46 47 47 7 10 12 10 12 12 8 22 23 22 23 23 9 24 25 24 25 25 11 26 27 26 27 27 11 28 29 28 29 29 5 30 31 30 31 31 9 32 33 32 33 33 5 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 2 16 16 17 18 18 19 42 42 20 43 43 21 44 44 21 45 45 19 20 20 117.5274 114.3186 114.554 112.2661 120.9173 120.8839 118.1984 110.2859 110.2066 106.2144 108.3586 111.2984 110.4803 111.5196 109.9197 108.5118 108.3228 112.097 106.3327 111.8357 109.1565 109.9206 108.8498 110.7059 106.1955 110.787 110.4221 109.2966 110.1765 109.8684 106.1823 110.9337 110.308 108.926 110.1724 110.3895 105.9886 114.5629 110.5665 109.4242 108.0583 107.5276 106.3409 111.5504 109.4467 109.7617 109.9677 109.444 106.5427 111.5101 105.4427 108.1826 109.5891 111.3707 110.5828 109.8867 113.0689 109.7521 108.0055 108.2622 107.727 110.1158 109.6787 113.5605 107.7697 107.8882 107.6355 122.8783 111.9347 125.1867 118.4985 122.821 118.6802 121.0162 118.2667 120.7171 120.8151 119.0315 120.1534 120.3042 120.086 119.6098 120.4551 120.0286 119.5163 120.6378 120.6332 118.729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 12 12 13 13 13 14 14 14 10 10 10 14 14 14 10 10 10 13 13 13 46 46 47 47 7 7 7 10 10 10 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 10 10 10 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 1 1 2 2 15 15 18 18 15 15 17 17 16 16 42 42 16 16 43 43 17 17 44 44 18 18 45 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 12 12 12 15 15 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 21 21 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 5 34 35 2 16 5 30 31 5 30 31 36 37 38 36 37 38 39 40 41 39 40 41 19 20 19 20 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 3 30 31 3 30 31 3 30 31 1 34 35 1 34 35 1 34 35 11 26 27 11 26 27 11 26 27 11 28 29 11 28 29 11 28 29 9 32 33 9 32 33 9 32 33 8 32 33 8 32 33 8 32 33 17 18 17 18 19 42 19 42 20 43 20 43 21 44 21 44 21 45 21 45 4 20 4 20 4 19 4 113.1022 -128.0333 -9.698 0.5814 -179.5735 -107.4558 14.9233 131.728 120.9691 -116.6518 0.1529 50.0886 -70.6646 169.033 -177.2408 62.006 -58.2964 -52.093 -170.5282 69.0099 175.3526 56.9174 -63.5445 179.8437 -0.1747 0.056 -179.9625 31.4388 -88.7148 155.3875 -88.1558 151.6906 35.7929 152.1542 32.0006 -83.8971 31.1244 -89.3836 154.5156 151.8321 31.3241 -84.7766 -86.4966 152.9954 36.8947 -61.6309 174.6392 60.2262 177.6123 53.8823 -60.5307 55.4398 -68.2902 177.2968 175.9064 59.5442 -63.1369 -64.0339 179.6039 56.9228 56.395 -59.9672 177.3516 -65.6149 172.0404 55.5881 55.4741 -66.8705 176.6772 172.4855 50.1408 -66.3114 -64.8954 172.7436 56.8068 55.7912 -66.5699 177.4934 172.1581 49.7971 -66.1397 31.5329 153.4577 -89.9462 154.0206 -84.0546 32.5416 -89.3321 32.5927 149.1889 30.3982 -91.2253 152.0614 152.838 31.2145 -85.4988 -90.4432 147.9333 31.22 -179.4049 0.7973 0.4359 -179.3619 -179.8812 0.1218 -0.0749 179.9281 179.8867 -0.1391 0.0892 -179.9366 0.0342 -179.9675 -179.9689 0.0294 -0.0631 179.9587 179.9631 -0.0152 179.9758 -0.0061 -0.0225 179.9956 -179.9614 0.0205 0.017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.1940999999998 AuxInfo=1/0/N:13,14,11,8,9,17,18,19,20,6,7,10,12,16,21,15,5,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,14.3,15.3,16.3,20.1/rA:47OO1NNCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s3s5;s8s9;s1s5;s3;s3;s1s2;s15;s16;s16;s17;s18;s4s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.264445 0.000000 3.407645 5.472932 0.000000 6.316461 6.463635 8.688912 0.000000 2.451853 3.677547 2.506616 8.393427 0.000000 3.799421 4.776689 2.956385 9.922876 1.550786 0.000000 2.985767 3.436954 3.842657 8.160928 1.547607 2.549437 0.000000 4.741677 5.074347 4.456738 10.701716 2.585090 1.534813 2.757115 0.000000 3.693728 3.210172 5.073730 8.807857 2.572305 3.038264 1.535446 2.543200 0.000000 2.841798 4.657863 1.500421 8.088106 1.561266 2.557921 2.506421 3.811201 3.908279 0.000000 4.426259 4.077937 5.231675 10.095426 2.894974 2.545123 2.563677 1.531959 1.536814 4.383924 0.000000 1.465419 2.721780 2.977817 7.775487 1.545883 2.509656 2.538743 3.474778 3.059476 2.537579 3.332470 0.000000 3.283726 5.534676 1.493619 7.805547 3.474843 4.228593 4.718839 5.725056 5.942873 2.469222 6.269030 3.384415 0.000000 4.866252 6.900859 1.493313 9.776879 3.632041 3.694505 4.811766 5.085115 6.093008 2.472275 6.144160 4.395226 2.448658 0.000000 1.377637 1.214144 4.758828 5.669772 3.403404 4.734174 3.384939 5.353151 3.692527 4.006055 4.649448 2.440872 4.605396 6.194540 0.000000 2.344474 2.413951 5.469538 4.198171 4.538745 5.988934 4.429233 6.690070 4.915718 4.745788 6.030052 3.718992 5.002270 6.834412 1.472283 0.000000 3.646117 2.896483 6.859934 3.697761 5.725430 7.138984 5.371429 7.650764 5.590529 6.057160 6.778286 4.904614 6.406277 8.219838 2.473923 1.408641 0.000000 2.703393 3.659226 5.117268 3.698673 4.826382 6.319204 4.933559 7.251540 5.760448 4.572526 6.851964 4.163203 4.372892 6.356785 2.516619 1.406233 2.434885 0.000000 4.772555 4.282551 7.767852 2.436898 6.889283 8.358550 6.528760 8.934326 6.864108 7.008236 8.111565 6.130694 7.146884 9.055275 3.757204 2.428525 1.387624 2.812553 0.000000 4.091661 4.836435 6.267784 2.437069 6.156190 7.664476 6.171004 8.592606 7.005235 5.761844 8.174590 5.550545 5.381931 7.389385 3.786213 2.427375 2.812137 1.388486 2.457031 0.000000 4.952661 5.089056 7.514815 1.398832 7.076230 8.593104 6.876263 9.358646 7.490338 6.883574 8.738164 6.405017 6.711010 8.690528 4.272330 2.800523 2.422174 2.422770 1.417216 1.416969 0.000000 3.907088 4.915783 3.064320 10.197074 2.189476 1.106776 3.418266 2.177817 3.726331 3.131236 3.009017 2.490411 4.167537 3.880379 4.896553 6.197723 7.366807 6.532216 8.608061 7.899664 8.847065 0.000000 4.496794 5.740996 2.710154 10.433449 2.187702 1.107063 3.163477 2.163796 3.901916 2.528124 3.468771 3.348340 4.160818 2.994604 5.556947 6.692019 7.909330 6.833221 9.054936 8.123773 9.153477 1.746793 0.000000 3.949071 4.507961 4.087005 8.784304 2.176431 2.808350 1.106350 2.846425 2.169392 2.697950 3.009030 3.493054 5.133612 4.742318 4.411214 5.318706 6.241780 5.679457 7.308924 6.831331 7.570247 3.855033 3.085294 0.000000 2.642811 3.057878 4.123279 7.119837 2.185078 3.508629 1.106543 3.852821 2.167599 2.720028 3.482972 2.782693 4.698734 5.175111 2.802861 3.582792 4.475424 4.065498 5.548075 5.220742 5.866281 4.278305 4.076228 1.770144 0.000000 5.581741 5.871585 5.064040 11.682157 3.507106 2.171178 3.853056 1.106027 3.499062 4.673211 2.174134 4.206738 6.351640 5.567823 6.219820 7.606685 8.563786 8.182275 9.875853 9.544696 10.322567 2.377993 2.606025 3.928628 4.940854 0.000000 5.332122 5.702997 4.793715 10.998671 3.028270 2.174254 2.847086 1.107332 2.800485 3.981356 2.167284 4.220705 6.149107 5.199567 5.922427 7.155901 8.094709 7.651292 9.320591 8.935499 9.702187 3.054692 2.374078 2.504821 3.929926 1.766959 0.000000 4.609559 3.926780 5.934341 9.152541 3.490776 3.895390 2.164336 3.147077 1.105304 4.652328 2.179322 4.125295 6.840790 6.835129 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0.75542 0.55286 0.93827 0.92285 0.75522 0.10296 0.10416 0.20241 1.17428 0.81412 0.74495 0.52849 0.93192 0.89606 0.82536 0.17507 0.06613 0.24672 1.17428 0.81412 0.74488 0.52126 0.90571 0.91942 0.82839 0.07192 0.16386 0.26035 1.17446 0.81408 0.77360 0.30908 0.84641 0.93563 0.77245 -0.05172 -0.15871 0.13279 0.51565 0.26873 0.51704 0.27172 0.51662 0.27784 0.51580 0.26785 0.51581 0.28768 0.51620 0.29675 0.51766 0.28315 0.50936 0.21807 0.51319 0.26194 0.51558 0.27068 0.51688 0.28450 0.51705 0.27697 0.51435 0.23990 0.51092 0.22416 0.51257 0.22133 0.51693 0.29079 0.51579 0.25966 0.51602 0.25836 0.51514 0.26209 0.51674 0.28389 0.51176 0.22351 0.51306 0.22183 0.51891 0.24988 0.51927 0.25092 0.50323 0.19874 0.50306 0.19830 -3.4436 3.1586 -1.5591 4.9261 -91.9890 -124.0601 -131.3625 -5.3480 1.6492 -0.9147 23.8148 -8.2563 -15.5586 -5.3480 1.6492 -0.9147 -336.0771 41.3250 47.0686 -49.5312 34.4842 -21.7572 -6.0600 5.1598 -0.9196 6.4865 -5815.3008 -2538.9798 -576.9439 -54.8054 9.7384 107.5709 93.2911 -203.2548 90.8005 -1511.0276 -1431.7808 -525.3907 -49.5414 -21.2005 32.4126 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:13,14,11,8,9,17,18,19,20,6,7,10,12,16,21,15,5,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,14.3,15.3,16.3,20.1/rA:47OO1NNCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s3s5;s8s9;s1s5;s3;s3;s1s2;s15;s16;s16;s17;s18;s4s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343523 0.000000 3.477125 5.621421 0.000000 6.419490 6.507599 8.974455 0.000000 2.509530 3.817622 2.565657 8.633444 0.000000 3.839047 4.826784 3.083216 10.141673 1.565316 0.000000 3.056790 3.658165 3.895767 8.427743 1.563006 2.567040 0.000000 5.031556 5.772058 4.127974 11.059361 2.570860 1.544491 2.787176 0.000000 4.116024 3.957081 5.085020 9.462252 2.574061 2.791310 1.544857 2.576273 0.000000 2.963177 4.875981 1.484996 8.508922 1.564085 2.566688 2.535610 3.350134 3.864139 0.000000 5.231546 5.364962 5.263832 10.895709 3.102928 2.553581 2.555991 1.557996 1.557821 4.204758 0.000000 1.492274 2.793350 3.017442 7.900994 1.543350 2.486221 2.564626 3.820241 3.339509 2.552937 4.170760 0.000000 3.375999 5.698269 1.476278 8.073287 3.536418 4.345102 4.763824 5.510337 6.077928 2.488012 6.510297 3.465557 0.000000 4.941976 7.039685 1.474415 10.237452 3.651886 3.723427 4.872684 4.419468 5.950929 2.489741 5.783453 4.371078 2.450060 0.000000 1.407027 1.259991 4.873168 5.725962 3.515708 4.788468 3.556199 5.840905 4.323814 4.208729 5.686467 2.479401 4.729048 6.329553 0.000000 2.393587 2.435329 5.637249 4.245937 4.688988 6.093496 4.623254 7.104006 5.543983 5.028597 6.952712 3.780934 5.172584 7.074281 1.480841 0.000000 3.706078 2.893697 7.040483 3.726178 5.884813 7.235340 5.594813 8.158345 6.291102 6.359477 7.793451 4.967901 6.590376 8.478750 2.494764 1.421863 0.000000 2.779241 3.716632 5.340254 3.728398 5.016731 6.498883 5.126568 7.535663 6.312936 4.908847 7.606177 4.269815 4.591079 6.691510 2.548745 1.421645 2.446013 0.000000 4.851083 4.294793 7.987355 2.449626 7.076391 8.493804 6.765867 9.400707 7.553526 7.356281 9.058013 6.217314 7.365647 9.387100 3.793303 2.457627 1.401593 2.826728 0.000000 4.182102 4.889974 6.530158 2.449356 6.369308 7.873175 6.382440 8.863535 7.572307 6.139068 8.897201 5.672368 5.637601 7.801988 3.828820 2.456114 2.823003 1.402882 2.458532 0.000000 5.061549 5.142834 7.784820 1.390691 7.304524 8.795380 7.127049 9.737064 8.142814 7.280323 9.575820 6.533914 6.973332 9.105216 4.335355 2.855246 2.454972 2.457727 1.428793 1.428548 0.000000 3.980279 4.528374 3.876790 10.334427 2.205976 1.110022 3.057296 2.166916 2.869953 3.479925 2.734390 2.510025 4.976531 4.621576 4.731419 6.149339 7.182265 6.744298 8.511382 8.143849 8.957442 0.000000 4.223385 5.548442 2.572318 10.536732 2.184747 1.106105 3.476957 2.212288 3.887070 2.606274 3.528401 2.911424 3.894493 2.955723 5.358458 6.591563 7.828676 6.823869 9.039232 8.180357 9.215338 1.773744 0.000000 3.836539 4.655974 4.011899 8.774055 2.194087 3.053356 1.110090 2.865969 2.174174 2.549459 2.748463 3.470397 4.953021 4.745796 4.418989 5.288446 6.271088 5.587745 7.321337 6.742530 7.547264 3.786781 3.827113 0.000000 2.593486 2.971790 4.316406 7.398606 2.200623 3.486184 1.105550 3.883163 2.194668 2.986513 3.518437 2.647415 4.873723 5.463495 2.775414 3.679335 4.570802 4.258257 5.707068 5.458831 6.105298 3.839371 4.336707 1.771764 0.000000 5.959030 6.662292 4.745958 12.109128 3.530283 2.191714 3.882626 1.106857 3.492171 4.224082 2.200471 4.641825 6.176690 4.795847 6.793927 8.103167 9.159263 8.541568 10.427039 9.886736 10.776954 2.554313 2.504221 3.949490 4.970914 0.000000 5.252761 6.267678 3.903338 11.011144 2.769321 2.178777 2.881390 1.108904 3.072013 3.041013 2.198034 4.237105 5.310322 3.985520 6.155302 7.275043 8.385297 7.532856 9.538196 8.794834 9.741729 3.084622 2.588223 2.545342 3.961089 1.771705 0.000000 4.750079 4.243447 6.011355 9.448836 3.531241 3.884932 2.190242 3.487791 1.106407 4.687444 2.199928 4.225636 6.931434 6.878532 4.701541 5.767290 6.316757 6.605428 7.513425 7.759382 8.183003 3.954445 4.972790 2.558544 2.478313 4.352744 3.837838 0.000000 3.894392 3.330600 5.316688 9.362928 2.777623 2.899018 2.173096 3.087079 1.107295 4.276377 2.203375 3.030275 6.202814 6.312897 3.940526 5.286776 5.956540 6.220566 7.297301 7.515938 8.008421 2.568323 3.976725 3.085300 2.560622 3.862908 3.820811 1.767809 0.000000 2.662715 4.651727 2.144556 7.531047 2.181382 3.516032 2.689432 4.239275 4.202209 1.111133 4.835432 2.841055 2.520729 3.212890 3.794948 4.334792 5.658873 4.047950 6.531429 5.190664 6.350395 4.329564 3.678770 2.635401 2.737495 5.199436 3.878400 4.843669 4.632247 0.000000 3.986103 5.717574 2.129032 9.278718 2.173319 2.771714 2.736929 3.034145 3.938964 1.109724 3.974138 3.494549 3.292523 2.484262 5.135712 5.934490 7.213600 5.800691 8.182707 6.962717 8.091018 3.838978 2.811811 2.326240 3.391748 3.859487 2.387232 4.687739 4.581657 1.777624 0.000000 6.008166 6.151833 5.888827 11.339646 3.873787 3.463990 3.069228 2.191624 2.198201 4.731806 1.107618 5.085122 7.157802 6.266621 6.429842 7.587381 8.383730 8.184003 9.581812 9.407302 10.067629 3.801442 4.349224 2.887310 3.975199 2.697167 2.376923 2.384180 3.063216 5.274789 4.280124 0.000000 5.848186 5.687300 6.026342 11.590885 3.863155 3.053148 3.460865 2.195592 2.191329 5.104133 1.107474 4.678524 7.269986 6.540101 6.198934 7.546619 8.302354 8.323757 9.620084 9.639345 10.248322 2.853367 3.974052 3.813655 4.332288 2.386545 3.061692 2.706638 2.379189 5.786639 4.958169 1.775345 0.000000 2.078979 3.601181 2.662784 8.334026 2.177678 2.698284 3.519408 4.209184 4.267813 2.785277 4.853264 1.103699 2.990430 3.965326 3.203218 4.370681 5.610675 4.669732 6.796893 6.039671 6.999627 2.682725 2.703927 4.312963 3.703041 4.857474 4.627151 5.229737 3.926511 3.227855 3.773691 5.807487 5.286232 0.000000 2.115456 2.284595 4.056963 8.204365 2.200882 2.756455 2.803820 3.963939 3.071632 3.525703 4.000087 1.104408 4.543978 5.340241 2.502583 3.965962 4.921700 4.768265 6.270738 6.150710 6.815130 2.352855 3.384858 3.867237 2.849953 4.715264 4.604098 3.901357 2.421976 3.825923 4.347900 4.992653 4.286592 1.815193 0.000000 2.477082 4.782582 2.121842 7.188840 3.356662 4.387347 4.488137 5.665144 5.785940 2.677948 6.454437 2.884506 1.102507 3.401564 3.758754 4.151970 5.559606 3.634696 6.356084 4.754878 6.035885 4.852596 4.148476 4.863978 4.394117 6.424056 5.605642 6.588069 5.780412 2.484135 3.686258 7.169937 7.172794 2.498853 3.913243 0.000000 3.969612 6.307472 2.175313 7.834716 4.195799 5.135111 5.195489 6.124794 6.627918 2.890662 7.088145 4.304121 1.120718 2.779444 5.231915 5.425968 6.817569 4.602947 7.427604 5.453928 6.852414 5.877483 4.738987 5.190522 5.219443 6.840265 5.747042 7.382597 6.883502 2.609523 3.484797 7.607351 7.945367 4.001377 5.401836 1.798721 0.000000 4.144255 6.392135 2.122862 8.699959 4.343025 4.895722 5.700317 6.135880 6.914170 3.426453 7.247007 4.113414 1.106101 2.693445 5.469156 5.917569 7.311002 5.324810 8.063544 6.308291 7.642144 5.421895 4.254347 5.944239 5.860316 6.662248 6.005813 7.830388 6.947180 3.608200 4.170098 7.953011 7.918549 3.380211 5.117616 1.789768 1.798431 0.000000 5.356143 7.242112 2.124509 10.971633 3.573875 3.255606 4.702888 3.668923 5.566549 2.699276 5.133588 4.537184 3.404634 1.104370 6.691550 7.588683 8.955962 7.367673 9.954128 8.545943 9.790120 4.198730 2.464229 4.517146 5.479421 3.890284 3.206219 6.507719 5.990244 3.629295 2.380289 5.562146 5.841621 4.231143 5.375740 4.230040 3.804260 3.682552 0.000000 5.500234 7.620604 2.120355 10.734630 4.445513 4.366175 5.798118 5.189889 6.812813 3.428680 6.613100 4.909860 2.681058 1.106158 6.905557 7.638093 9.053051 7.212970 9.944744 8.295726 9.624655 5.113198 3.429721 5.776479 6.364257 5.419963 4.881544 7.792602 7.057585 4.119045 3.565954 7.171007 7.267763 4.277112 5.847672 3.679694 3.101513 2.448131 1.785741 0.000000 5.463716 7.630141 2.179361 10.215055 4.293828 4.566892 5.292166 5.064200 6.488790 2.886775 6.354325 5.116506 2.798108 1.120343 6.819546 7.392662 8.790115 6.846828 9.582990 7.829110 9.170953 5.547075 3.930540 4.962837 5.807814 5.498957 4.422474 7.314648 6.979816 3.328853 2.651306 6.685369 7.211667 4.833388 6.135691 3.809999 2.661952 3.142778 1.798578 1.797124 0.000000 4.048680 2.551849 7.498435 4.620924 6.028093 7.249359 5.629207 8.112552 6.059218 6.746399 7.585779 5.081397 7.209005 8.948431 2.668435 2.167061 1.095219 3.430945 2.175355 3.918026 3.453143 7.057893 7.938117 6.401482 4.640710 9.076207 8.455358 6.006732 5.600710 6.168047 7.575500 8.195666 7.972319 5.793335 4.795874 6.179785 7.550159 7.920949 9.320386 9.536333 9.347773 0.000000 2.417016 4.028294 4.371142 4.615077 4.442202 5.902357 4.789222 6.980228 6.112458 4.088150 7.255258 3.812614 3.536660 5.678533 2.770047 2.173957 3.434807 1.093623 3.920310 2.169198 3.449972 6.262085 6.095047 5.173951 4.093710 7.953711 6.904601 6.544770 6.100880 3.235702 4.998642 7.843078 8.025434 4.071745 4.528456 2.637340 3.510778 4.293526 6.416041 6.175207 5.808842 4.328241 0.000000 5.828417 4.954403 9.043778 2.690409 8.002691 9.383669 7.592393 10.243664 8.248260 8.370502 9.784592 7.133243 8.451520 10.451684 4.664250 3.450024 2.169942 3.923515 1.096787 3.453858 2.189281 9.338485 9.982328 8.160158 6.517343 11.265149 10.419361 8.107338 7.949946 7.560225 9.175170 10.283466 10.289557 7.743743 7.075403 7.433217 8.523956 9.140646 10.989607 11.017607 10.657368 2.510859 5.017094 0.000000 4.822817 5.852931 6.653654 2.688493 6.869615 8.369718 6.979632 9.356751 8.279900 6.398029 9.520406 6.277167 5.618905 7.804646 4.716452 3.448820 3.919905 2.170582 3.453372 1.096902 2.188139 8.738953 8.569057 7.222217 6.129483 10.366136 9.187240 8.509505 8.304663 5.411390 7.170505 9.994654 10.322725 6.537273 6.887154 4.868014 5.249620 6.229477 8.635363 8.248530 7.707872 5.014918 2.501155 4.362111 0.000000 6.832111 7.212066 9.071079 1.016076 8.993370 10.515978 8.865937 11.442194 10.006316 8.696276 11.384602 8.324305 8.073416 10.253188 6.316085 4.846734 4.552090 4.058921 3.374701 2.664744 2.102018 10.787129 10.832235 9.131779 7.879258 12.488147 11.317073 10.038242 9.970579 7.685269 9.437048 11.807352 12.135006 8.685855 8.739146 7.269798 7.716436 8.659443 11.050456 10.714843 10.143127 5.515043 4.775338 3.703784 2.469987 0.000000 7.138516 6.937669 9.863085 1.016076 9.360136 10.852565 9.064477 11.741584 9.995379 9.341512 11.473334 8.595524 9.006254 11.155381 6.300474 4.846874 4.056992 4.554419 2.664439 3.374224 2.101682 10.986069 11.305594 9.441604 8.002129 12.795328 11.735510 9.903644 9.854003 8.378445 10.106790 11.905467 12.123375 9.073836 8.799090 8.091057 8.807350 9.637236 11.856521 11.667664 11.159328 4.783367 5.510265 2.471532 3.701856 1.743703 0.000000 0.5098711 0.1529023 0.1271021 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= 254 254 254 254 254 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 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= 15931 NPrTT= 79920 LenC2= 13745 LenP2D= 42971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.91D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 252 252 252 252 253 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -921.676676598938 -921.833527578887 -0.156850979949 -921.992992155409 -0.159464576522 -920.682406494965 1.310585660444 -921.960438690067 -1.278032195103 -922.121216814294 -0.160778124227 -922.121600538150 -0.000383723856 -922.122049239063 -0.000448700913 -922.122090321759 -0.000041082696 -922.122029612703 0.000060709056 -922.122029225488 0.000000387215 -922.122030386988 -0.000001161500 -922.122030755425 -0.000000368436 -922.122030884938 -0.000000129514 -922.122030889675 -0.000000004737 -922.122030889896 -0.000000000221 -922.122030889945 -0.000000000049 -922.122030889943 0.000000000002 -922.122030890 18 9.181651340721e+02 -5.658785828839e+03 2.063405805479e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845143. IVT= 227720 IEndB= 227720 NGot= 939524096 MDV= 345774546 LenX= 345774546 LenY= 345705461 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.35481642e+00 1.24270526e+00 -6.13403219e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000309022 0.014679840 -0.001276444 0.005148216 -0.066240210 0.018259711 -0.007531400 0.013516410 -0.017663477 0.005067590 -0.001204680 0.006855973 -0.003432921 0.003516122 -0.007077939 0.006460795 0.006716149 0.002523795 -0.002025251 -0.000048875 -0.001375661 0.007757655 -0.003777905 -0.000748820 -0.012774961 -0.010668688 -0.000639642 0.000617116 -0.005857877 0.009857628 0.004594983 -0.006802880 0.005796128 0.004560839 0.005500350 0.003267201 0.006519042 -0.010123128 0.014226167 0.004353305 -0.007667177 0.015023810 -0.015447856 0.047240404 -0.013831096 0.004602365 -0.007446433 0.002644130 0.002466487 -0.009563331 0.003667629 0.009164286 0.008396576 0.000822827 -0.002180580 0.001663229 -0.001204914 -0.002859439 -0.000847580 -0.000619890 -0.013201415 0.003975037 -0.008559470 -0.001392765 -0.000743391 0.000936621 -0.000691939 0.000205134 -0.000176026 0.001292326 0.002265007 -0.000576715 -0.000370588 0.000839615 -0.001592503 0.001389762 0.000007499 0.000268290 -0.000434009 -0.000963924 -0.001294475 0.000537431 -0.000262666 -0.001908156 0.004303122 0.001027527 -0.003296329 0.001009817 0.002630887 0.001415040 0.002931184 0.000712321 0.002355962 0.000693824 -0.001020622 0.000643185 0.001386680 0.000968560 0.001420652 0.008235453 -0.002955828 -0.001618628 0.000365710 0.001303491 -0.000568854 0.000685317 0.001617382 -0.001591661 -0.003227366 0.005137708 -0.010100779 0.000713220 0.003361712 0.001558691 0.001253278 -0.000781536 -0.001502288 0.000314289 0.002474769 0.001451846 -0.005654842 0.003921530 -0.008589789 0.001167808 0.000298443 0.000331274 -0.000880472 -0.000807511 0.000162280 -0.005949113 -0.003397307 -0.000862385 -0.001913713 0.006469018 -0.002356630 0.000201159 0.011775726 -0.003698206 -0.008133450 -0.009038897 -0.000758065 0.066240210 0.008918987 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -922.138572921341 -922.138592315231 -0.000019393890 -922.138592272168 0.000000043064 -922.138592394390 -0.000000122222 -922.138592398341 -0.000000003951 -922.138592400349 -0.000000002008 -922.138592400450 -0.000000000101 -922.138592400509 -0.000000000059 -922.138592401 8 9.173876445892e+02 -5.581637415349e+03 2.025301165864e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845143. IVT= 227720 IEndB= 227720 NGot= 939524096 MDV= 345774546 LenX= 345774546 LenY= 345705461 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.784793 -18.738525 -14.022089 -13.979403 -10.009729 -9.963016 -9.927724 -9.909379 -9.908197 -9.907550 -9.906262 -9.905727 -9.905177 -9.904689 -9.899370 -9.898082 -9.880786 -9.878357 -9.876687 -9.875618 -9.875239 -0.982565 -0.907329 -0.853728 -0.823907 -0.769187 -0.747877 -0.692014 -0.679437 -0.676340 -0.652040 -0.628942 -0.624849 -0.604822 -0.569363 -0.561098 -0.547280 -0.528544 -0.508521 -0.487223 -0.482315 -0.479460 -0.453484 -0.448907 -0.430392 -0.421057 -0.409358 -0.405118 -0.397703 -0.394429 -0.388243 -0.378886 -0.375489 -0.372527 -0.365360 -0.355774 -0.342925 -0.342032 -0.339599 -0.334914 -0.329285 -0.323482 -0.315702 -0.310669 -0.303910 -0.300719 -0.297687 -0.295894 -0.287135 -0.273140 -0.273033 -0.255035 -0.247011 -0.243691 -0.232644 -0.226544 -0.212584 -0.183866 -0.149426 -0.063543 -0.037611 0.023797 0.048247 0.060634 0.078473 0.091922 0.096173 0.097680 0.100027 0.108447 0.111051 0.113921 0.118925 0.120897 0.126185 0.129410 0.133108 0.135824 0.148329 0.153174 0.153815 0.159730 0.162311 0.163869 0.173033 0.176056 0.182454 0.183698 0.190683 0.193838 0.195907 0.198800 0.202498 0.206753 0.216392 0.219750 0.221196 0.228255 0.230405 0.239284 0.241431 0.252582 0.258514 0.263716 0.270190 0.276108 0.282637 0.284906 0.290270 0.292535 0.303144 0.305112 0.310809 0.315591 0.324390 0.331071 0.333513 0.335433 0.346780 0.348774 0.354598 0.359720 0.365129 0.370609 0.372799 0.379094 0.385166 0.392387 0.399260 0.402995 0.404352 0.413628 0.416803 0.419593 0.421877 0.432415 0.434842 0.443492 0.453759 0.456756 0.464801 0.471581 0.477126 0.483145 0.491465 0.500720 0.506646 0.511192 0.518043 0.534454 0.553970 0.563329 0.574055 0.607728 0.613464 0.626780 0.630799 0.640786 0.652598 0.662541 0.676076 0.683501 0.716152 0.721757 0.736388 0.757243 0.779136 0.790559 0.814778 0.830511 0.848576 0.860002 0.884716 0.897517 0.910785 0.914290 0.930809 0.935966 0.938232 0.947679 0.955199 0.964859 0.969250 0.987059 0.989749 1.011371 1.028688 1.035608 1.052704 1.054742 1.065990 1.078973 1.091112 1.099582 1.124755 1.131442 1.141913 1.144585 1.157554 1.175130 1.184291 1.197712 1.215449 1.218921 1.238398 1.246896 1.256157 1.282146 1.308526 1.329108 1.346126 1.354711 1.386831 1.409161 1.417379 1.445775 1.485613 1.521812 1.592434 1.741503 1.843107 22.281073 22.472649 22.492716 22.542158 22.560963 22.574385 22.585749 22.607025 22.645743 22.653096 22.666536 22.671430 22.689051 22.715159 22.720212 22.740191 22.784264 31.479343 31.543166 41.558725 41.585187 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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 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.314844 -0.269455 -0.103598 -0.685129 0.528999 -0.498495 -0.491763 -0.426702 -0.423260 -0.486826 -0.396379 -0.442720 -0.655894 -0.637648 0.181612 0.235051 -0.340389 -0.328352 -0.408425 -0.402957 0.500803 0.193404 0.232075 0.189454 0.226877 0.194571 0.196477 0.193417 0.219285 0.228557 0.205600 0.201048 0.203049 0.242389 0.245634 0.266160 0.184732 0.218745 0.227086 0.220660 0.190887 0.266096 0.259459 0.220901 0.218847 0.310181 0.310781 0.00000 -1.18684475e+00 1.12760211e+00 -1.10490149e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0167 2.8661 -2.8084 5.0201 -87.1490 -124.9779 -129.9045 -5.5012 9.7402 -1.9845 26.8614 -10.9674 -15.8940 -5.5012 9.7402 -1.9845 -338.7662 27.4093 25.9995 -35.1490 27.9682 -62.4005 -18.2072 8.1914 -6.2457 18.4851 -6417.0438 -2421.8482 -624.1536 78.5156 341.6456 192.5439 98.6593 -134.7622 94.5147 -1670.4383 -1484.7866 -503.3863 -118.6022 18.9403 19.9539 0 -922.1385924 9.539E-9 1.369E-5 19.9708153,-8.1540084,-11.816807,-4.0899961,7.2416223,-1.4754368 C01 [X(C17H26N2O2)] -1.1868447 1.1276021 -1.1049015 @ 0.000003150 0.000008340 0.000056447 0.000003588 0.000012054 0.000004626 0.000024985 0.000010828 0.000001171 -0.000002249 0.000009889 0.000011714 -0.000033517 -0.000035113 -0.000002706 -0.000031703 0.000020876 0.000000081 0.000012320 0.000011535 0.000043042 0.000035999 -0.000009347 0.000012262 -0.000038159 -0.000020778 -0.000006815 -0.000003176 0.000003009 0.000031747 0.000013807 -0.000008693 -0.000027049 -0.000015728 -0.000018200 -0.000006200 0.000002697 0.000002435 -0.000004288 -0.000011226 -0.000004001 -0.000001253 -0.000041620 0.000007237 -0.000030500 0.000024936 -0.000010149 0.000005783 -0.000016943 0.000013461 -0.000000710 -0.000014501 -0.000000404 -0.000009117 0.000011541 -0.000003075 0.000004461 0.000012215 0.000000754 0.000000669 -0.000004542 0.000008118 0.000000048 -0.000001773 0.000013204 -0.000013482 0.000018924 -0.000003261 -0.000012257 0.000000947 -0.000008308 -0.000002849 0.000010286 -0.000019365 -0.000008166 -0.000007233 -0.000004278 0.000008978 0.000009160 -0.000009142 0.000006606 0.000005009 0.000006759 -0.000010716 -0.000004552 0.000005148 -0.000015516 0.000002654 0.000005331 0.000000912 -0.000001453 -0.000008838 -0.000020319 -0.000010223 -0.000000162 0.000001316 0.000000320 -0.000000037 0.000006896 -0.000005904 0.000018098 -0.000024197 0.000004672 0.000002384 0.000000547 0.000009793 -0.000001855 0.000003138 0.000001762 -0.000001408 0.000004152 0.000004273 -0.000002245 -0.000008064 -0.000001377 0.000003059 -0.000003093 0.000000924 -0.000006653 -0.000007023 0.000008222 -0.000001513 0.000000650 -0.000001123 0.000004469 0.000002405 0.000000521 0.000003489 0.000002114 0.000004992 0.000007894 0.000001581 0.000003278 -0.000003394 0.000004103 0.000003215 -0.000012415 0.000002170 0.000012809 0.000014262 -0.000003299 264.1940999999998 AuxInfo=1/0/N:13,14,11,8,9,17,18,19,20,6,7,10,12,16,21,15,5,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,14.3,15.3,16.3,20.1/rA:47OO1NNCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s3s5;s8s9;s1s5;s3;s3;s1s2;s15;s16;s16;s17;s18;s4s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000299169 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C17H26N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1940999999998 0 1 AuxInfo=1/0/N:13,14,11,8,9,17,18,19,20,6,7,10,12,16,21,15,5,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,14.3,15.3,16.3,20.1/rA:47OO1NNCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s3s5;s8s9;s1s5;s3;s3;s1s2;s15;s16;s16;s17;s18;s4s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4627.inp" -scrdir="/scratch/" chk=000299169-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 000299169 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000502 0.000092 0.069407 0.025249 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.135703e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1716.8099755765 262 608 262 79 79 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 0 264.1940999999998 AuxInfo=1/0/N:13,14,11,8,9,17,18,19,20,6,7,10,12,16,21,15,5,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,14.3,15.3,16.3,20.1/rA:47OO1NNCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s3s5;s8s9;s1s5;s3;s3;s1s2;s15;s16;s16;s17;s18;s4s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343524 0.000000 3.477125 5.621421 0.000000 6.419491 6.507600 8.974455 0.000000 2.509530 3.817622 2.565657 8.633445 0.000000 3.839046 4.826783 3.083216 10.141673 1.565315 0.000000 3.056791 3.658165 3.895767 8.427743 1.563007 2.567040 0.000000 5.031556 5.772058 4.127975 11.059361 2.570860 1.544492 2.787176 0.000000 4.116025 3.957081 5.085021 9.462252 2.574061 2.791310 1.544857 2.576273 0.000000 2.963177 4.875981 1.484997 8.508922 1.564084 2.566687 2.535610 3.350135 3.864139 0.000000 5.231546 5.364962 5.263831 10.895709 3.102928 2.553581 2.555991 1.557996 1.557820 4.204757 0.000000 1.492274 2.793350 3.017442 7.900994 1.543350 2.486220 2.564627 3.820242 3.339510 2.552936 4.170759 0.000000 3.375999 5.698269 1.476278 8.073287 3.536419 4.345102 4.763825 5.510338 6.077929 2.488012 6.510297 3.465557 0.000000 4.941975 7.039685 1.474415 10.237453 3.651886 3.723427 4.872683 4.419467 5.950929 2.489741 5.783452 4.371077 2.450060 0.000000 1.407027 1.259992 4.873168 5.725962 3.515708 4.788467 3.556199 5.840905 4.323814 4.208728 5.686466 2.479400 4.729048 6.329553 0.000000 2.393588 2.435330 5.637249 4.245937 4.688989 6.093496 4.623255 7.104007 5.543983 5.028597 6.952713 3.780935 5.172584 7.074282 1.480842 0.000000 3.706079 2.893697 7.040484 3.726178 5.884813 7.235339 5.594814 8.158346 6.291102 6.359476 7.793450 4.967901 6.590377 8.478750 2.494765 1.421863 0.000000 2.779241 3.716633 5.340255 3.728398 5.016731 6.498882 5.126569 7.535664 6.312936 4.908846 7.606176 4.269815 4.591079 6.691510 2.548745 1.421645 2.446013 0.000000 4.851083 4.294794 7.987355 2.449626 7.076391 8.493803 6.765867 9.400707 7.553526 7.356280 9.058013 6.217314 7.365646 9.387100 3.793303 2.457626 1.401593 2.826728 0.000000 4.182102 4.889975 6.530158 2.449356 6.369309 7.873175 6.382440 8.863535 7.572307 6.139067 8.897201 5.672368 5.637601 7.801988 3.828820 2.456114 2.823004 1.402882 2.458532 0.000000 5.061550 5.142835 7.784821 1.390691 7.304525 8.795380 7.127050 9.737065 8.142814 7.280323 9.575820 6.533915 6.973333 9.105217 4.335356 2.855246 2.454972 2.457727 1.428793 1.428549 0.000000 3.980279 4.528375 3.876790 10.334428 2.205976 1.110021 3.057296 2.166916 2.869953 3.479925 2.734389 2.510025 4.976531 4.621575 4.731419 6.149340 7.182265 6.744298 8.511382 8.143849 8.957442 0.000000 4.223385 5.548442 2.572319 10.536732 2.184747 1.106105 3.476957 2.212287 3.887070 2.606275 3.528400 2.911424 3.894494 2.955723 5.358458 6.591564 7.828676 6.823869 9.039232 8.180357 9.215339 1.773744 0.000000 3.836539 4.655974 4.011900 8.774056 2.194087 3.053355 1.110090 2.865970 2.174173 2.549459 2.748462 3.470397 4.953022 4.745795 4.418989 5.288447 6.271088 5.587745 7.321336 6.742530 7.547265 3.786781 3.827113 0.000000 2.593487 2.971791 4.316406 7.398606 2.200623 3.486184 1.105550 3.883163 2.194668 2.986512 3.518437 2.647415 4.873723 5.463494 2.775413 3.679335 4.570802 4.258257 5.707067 5.458831 6.105298 3.839372 4.336707 1.771764 0.000000 5.959030 6.662292 4.745958 12.109128 3.530283 2.191714 3.882626 1.106856 3.492171 4.224082 2.200471 4.641825 6.176690 4.795846 6.793927 8.103168 9.159263 8.541568 10.427038 9.886736 10.776954 2.554313 2.504220 3.949490 4.970914 0.000000 5.252761 6.267677 3.903338 11.011144 2.769320 2.178777 2.881389 1.108904 3.072012 3.041013 2.198033 4.237104 5.310322 3.985520 6.155301 7.275043 8.385297 7.532855 9.538195 8.794834 9.741729 3.084621 2.588223 2.545341 3.961089 1.771704 0.000000 4.750080 4.243446 6.011356 9.448837 3.531241 3.884932 2.190242 3.487791 1.106407 4.687443 2.199928 4.225635 6.931434 6.878531 4.701541 5.767290 6.316757 6.605428 7.513425 7.759382 8.183003 3.954445 4.972790 2.558544 2.478313 4.352744 3.837837 0.000000 3.894392 3.330599 5.316689 9.362928 2.777623 2.899018 2.173096 3.087080 1.107295 4.276377 2.203376 3.030275 6.202815 6.312897 3.940526 5.286777 5.956540 6.220566 7.297301 7.515938 8.008421 2.568324 3.976725 3.085301 2.560622 3.862909 3.820811 1.767809 0.000000 2.662716 4.651728 2.144556 7.531047 2.181383 3.516032 2.689432 4.239276 4.202209 1.111133 4.835432 2.841055 2.520730 3.212890 3.794948 4.334792 5.658873 4.047950 6.531429 5.190664 6.350396 4.329564 3.678770 2.635401 2.737495 5.199436 3.878400 4.843669 4.632248 0.000000 3.986103 5.717574 2.129032 9.278718 2.173318 2.771714 2.736928 3.034145 3.938964 1.109724 3.974138 3.494548 3.292524 2.484262 5.135711 5.934490 7.213599 5.800691 8.182707 6.962717 8.091018 3.838978 2.811812 2.326240 3.391747 3.859486 2.387231 4.687738 4.581657 1.777623 0.000000 6.008167 6.151833 5.888827 11.339646 3.873787 3.463990 3.069228 2.191625 2.198201 4.731807 1.107618 5.085122 7.157803 6.266621 6.429842 7.587381 8.383729 8.184003 9.581811 9.407302 10.067629 3.801441 4.349224 2.887310 3.975200 2.697167 2.376923 2.384180 3.063216 5.274790 4.280124 0.000000 5.848186 5.687299 6.026342 11.590885 3.863154 3.053148 3.460865 2.195592 2.191329 5.104133 1.107474 4.678524 7.269986 6.540101 6.198934 7.546619 8.302354 8.323757 9.620084 9.639344 10.248322 2.853367 3.974052 3.813655 4.332289 2.386546 3.061692 2.706637 2.379189 5.786639 4.958169 1.775345 0.000000 2.078978 3.601181 2.662785 8.334026 2.177678 2.698284 3.519408 4.209185 4.267813 2.785277 4.853263 1.103699 2.990430 3.965326 3.203218 4.370681 5.610674 4.669732 6.796892 6.039671 6.999627 2.682726 2.703928 4.312963 3.703041 4.857475 4.627151 5.229737 3.926511 3.227856 3.773691 5.807487 5.286233 0.000000 2.115455 2.284595 4.056963 8.204365 2.200882 2.756455 2.803820 3.963940 3.071632 3.525702 4.000087 1.104408 4.543978 5.340241 2.502582 3.965961 4.921700 4.768265 6.270738 6.150709 6.815130 2.352855 3.384859 3.867236 2.849953 4.715265 4.604097 3.901357 2.421976 3.825923 4.347899 4.992653 4.286592 1.815193 0.000000 2.477082 4.782582 2.121842 7.188841 3.356662 4.387346 4.488137 5.665144 5.785940 2.677947 6.454437 2.884505 1.102507 3.401563 3.758754 4.151971 5.559607 3.634697 6.356083 4.754878 6.035886 4.852596 4.148476 4.863978 4.394116 6.424056 5.605641 6.588069 5.780413 2.484134 3.686258 7.169937 7.172793 2.498853 3.913243 0.000000 3.969611 6.307472 2.175313 7.834716 4.195799 5.135111 5.195489 6.124795 6.627918 2.890662 7.088145 4.304121 1.120717 2.779444 5.231915 5.425968 6.817570 4.602947 7.427604 5.453928 6.852414 5.877483 4.738988 5.190523 5.219443 6.840264 5.747042 7.382597 6.883503 2.609522 3.484797 7.607351 7.945367 4.001377 5.401836 1.798721 0.000000 4.144254 6.392134 2.122862 8.699958 4.343024 4.895722 5.700317 6.135880 6.914170 3.426453 7.247006 4.113413 1.106101 2.693446 5.469156 5.917568 7.311002 5.324810 8.063543 6.308291 7.642144 5.421895 4.254348 5.944239 5.860315 6.662248 6.005812 7.830387 6.947180 3.608200 4.170098 7.953011 7.918549 3.380210 5.117615 1.789767 1.798431 0.000000 5.356142 7.242112 2.124509 10.971634 3.573875 3.255606 4.702888 3.668922 5.566549 2.699276 5.133587 4.537183 3.404634 1.104370 6.691549 7.588683 8.955962 7.367674 9.954127 8.545942 9.790121 4.198729 2.464229 4.517145 5.479420 3.890283 3.206219 6.507718 5.990244 3.629295 2.380289 5.562146 5.841621 4.231143 5.375740 4.230040 3.804260 3.682552 0.000000 5.500233 7.620604 2.120354 10.734630 4.445513 4.366175 5.798118 5.189889 6.812813 3.428680 6.613100 4.909860 2.681059 1.106158 6.905557 7.638094 9.053051 7.212970 9.944744 8.295726 9.624656 5.113198 3.429721 5.776479 6.364256 5.419963 4.881544 7.792602 7.057585 4.119045 3.565954 7.171006 7.267762 4.277112 5.847672 3.679694 3.101513 2.448132 1.785741 0.000000 5.463716 7.630142 2.179361 10.215055 4.293828 4.566893 5.292167 5.064201 6.488790 2.886776 6.354325 5.116506 2.798108 1.120343 6.819546 7.392662 8.790116 6.846828 9.582990 7.829110 9.170954 5.547075 3.930540 4.962838 5.807814 5.498957 4.422474 7.314649 6.979817 3.328853 2.651307 6.685370 7.211668 4.833388 6.135691 3.809998 2.661951 3.142778 1.798579 1.797124 0.000000 4.048681 2.551849 7.498435 4.620924 6.028093 7.249358 5.629207 8.112552 6.059217 6.746398 7.585779 5.081397 7.209005 8.948431 2.668435 2.167061 1.095219 3.430945 2.175356 3.918026 3.453144 7.057893 7.938117 6.401482 4.640710 9.076207 8.455357 6.006732 5.600709 6.168047 7.575500 8.195666 7.972318 5.793334 4.795873 6.179785 7.550160 7.920948 9.320385 9.536333 9.347774 0.000000 2.417017 4.028295 4.371142 4.615077 4.442202 5.902357 4.789223 6.980229 6.112459 4.088149 7.255258 3.812614 3.536661 5.678533 2.770048 2.173957 3.434807 1.093623 3.920310 2.169198 3.449972 6.262086 6.095048 5.173952 4.093710 7.953712 6.904601 6.544770 6.100880 3.235702 4.998642 7.843078 8.025435 4.071745 4.528456 2.637340 3.510778 4.293525 6.416041 6.175207 5.808842 4.328241 0.000000 5.828418 4.954404 9.043779 2.690409 8.002692 9.383669 7.592394 10.243665 8.248260 8.370502 9.784592 7.133243 8.451520 10.451684 4.664250 3.450024 2.169942 3.923515 1.096787 3.453858 2.189280 9.338485 9.982329 8.160159 6.517344 11.265149 10.419361 8.107338 7.949946 7.560226 9.175170 10.283467 10.289557 7.743742 7.075403 7.433217 8.523956 9.140646 10.989607 11.017607 10.657368 2.510860 5.017094 0.000000 4.822817 5.852931 6.653655 2.688493 6.869615 8.369718 6.979633 9.356752 8.279900 6.398029 9.520406 6.277168 5.618905 7.804647 4.716453 3.448820 3.919905 2.170583 3.453372 1.096902 2.188139 8.738954 8.569058 7.222218 6.129483 10.366136 9.187240 8.509506 8.304663 5.411391 7.170505 9.994655 10.322726 6.537273 6.887154 4.868014 5.249620 6.229477 8.635364 8.248531 7.707872 5.014918 2.501155 4.362111 0.000000 6.832111 7.212066 9.071079 1.016076 8.993371 10.515978 8.865937 11.442195 10.006317 8.696275 11.384602 8.324305 8.073416 10.253188 6.316086 4.846733 4.552091 4.058921 3.374701 2.664744 2.102018 10.787129 10.832236 9.131779 7.879258 12.488147 11.317073 10.038243 9.970579 7.685269 9.437048 11.807352 12.135006 8.685854 8.739145 7.269799 7.716436 8.659442 11.050457 10.714843 10.143127 5.515044 4.775337 3.703784 2.469986 0.000000 7.138517 6.937669 9.863085 1.016076 9.360136 10.852564 9.064477 11.741584 9.995379 9.341512 11.473333 8.595523 9.006254 11.155381 6.300473 4.846873 4.056991 4.554419 2.664439 3.374224 2.101681 10.986069 11.305594 9.441604 8.002129 12.795328 11.735509 9.903644 9.854002 8.378446 10.106789 11.905467 12.123374 9.073835 8.799089 8.091057 8.807350 9.637236 11.856521 11.667664 11.159328 4.783367 5.510265 2.471531 3.701856 1.743704 0.000000 C17H26N2O2 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 0 264.1940999999998 AuxInfo=1/0/N:13,14,11,8,9,17,18,19,20,6,7,10,12,16,21,15,5,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,14.3,15.3,16.3,20.1/rA:47OO1NNCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s3s5;s8s9;s1s5;s3;s3;s1s2;s15;s16;s16;s17;s18;s4s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5098711 0.1529023 0.1271021 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= 15931 NPrTT= 79920 LenC2= 13745 LenP2D= 42971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.91D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 252 252 252 253 253 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -921.701941354300 -921.849036415308 -0.147095061007 -921.945201307682 -0.096164892374 -921.045579680204 0.899621627478 -922.051988384377 -1.006408704173 -922.124311951216 -0.072323566838 -922.137851748035 -0.013539796820 -922.138468475152 -0.000616727116 -922.138570227160 -0.000101752009 -922.138581485845 -0.000011258684 -922.138471946162 0.000109539683 -922.138470923172 0.000001022990 -922.138472608802 -0.000001685631 -922.138472652022 -0.000000043220 -922.138472764597 -0.000000112575 -922.138472769302 -0.000000004704 -922.138472769505 -0.000000000203 -922.138472769525 -0.000000000020 -922.138472769567 -0.000000000042 -922.138472770 19 9.173881529983e+02 -5.581638072024e+03 2.025301470680e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845583. IVT= 228160 IEndB= 228160 NGot= 939524096 MDV= 345774106 LenX= 345774106 LenY= 345705021 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602631108. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 5.46D+02 1.82D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 1.45D+02 2.87D+00. 141 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 5.11D-01 1.28D-01. 141 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 1.19D-04 2.00D-03. 71 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 1.09D-08 1.30D-05. 4 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 1.33D-12 1.27D-07. 2 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 6.63D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 641 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.047 -8.790 207.957 22.615 -12.735 140.227 473.901 -25.845 381.170 65.311 -52.223 251.568 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4967.200S 2018-04-20T10:11:26.000+02:00 -18.78477 -18.73852 -14.02208 -13.97939 -10.00972 -9.96301 -9.92772 -9.90937 -9.90819 -9.90755 -9.90626 -9.90572 -9.90518 -9.90468 -9.89937 -9.89808 -9.88078 -9.87835 -9.87669 -9.87562 -9.87524 -0.98256 -0.90732 -0.85372 -0.82390 -0.76918 -0.74787 -0.69201 -0.67944 -0.67634 -0.65204 -0.62894 -0.62485 -0.60482 -0.56936 -0.56110 -0.54728 -0.52854 -0.50852 -0.48722 -0.48231 -0.47946 -0.45348 -0.44891 -0.43040 -0.42105 -0.40935 -0.40511 -0.39770 -0.39443 -0.38824 -0.37888 -0.37549 -0.37252 -0.36535 -0.35577 -0.34292 -0.34203 -0.33960 -0.33492 -0.32928 -0.32348 -0.31570 -0.31067 -0.30391 -0.30072 -0.29769 -0.29589 -0.28714 -0.27314 -0.27303 -0.25503 -0.24701 -0.24369 -0.23264 -0.22654 -0.21258 -0.18386 -0.14942 -0.06354 -0.03761 0.02380 0.04825 0.06065 0.07848 0.09193 0.09619 0.09770 0.10003 0.10844 0.11105 0.11393 0.11893 0.12090 0.12619 0.12942 0.13312 0.13583 0.14833 0.15318 0.15382 0.15974 0.16231 0.16387 0.17304 0.17607 0.18246 0.18370 0.19069 0.19384 0.19591 0.19881 0.20250 0.20675 0.21640 0.21976 0.22120 0.22825 0.23041 0.23929 0.24143 0.25259 0.25852 0.26372 0.27019 0.27611 0.28264 0.28492 0.29028 0.29254 0.30315 0.30512 0.31082 0.31560 0.32438 0.33107 0.33352 0.33544 0.34679 0.34880 0.35462 0.35973 0.36514 0.37060 0.37283 0.37910 0.38519 0.39239 0.39928 0.40299 0.40434 0.41365 0.41680 0.41961 0.42189 0.43243 0.43486 0.44350 0.45377 0.45676 0.46481 0.47161 0.47713 0.48316 0.49146 0.50072 0.50667 0.51121 0.51806 0.53447 0.55399 0.56337 0.57406 0.60775 0.61351 0.62679 0.63081 0.64081 0.65259 0.66260 0.67608 0.68349 0.71616 0.72176 0.73640 0.75724 0.77912 0.79055 0.81481 0.83051 0.84857 0.86001 0.88471 0.89752 0.91079 0.91429 0.93080 0.93597 0.93822 0.94768 0.95520 0.96485 0.96924 0.98704 0.98974 1.01137 1.02870 1.03560 1.05270 1.05477 1.06599 1.07897 1.09110 1.09959 1.12475 1.13142 1.14192 1.14458 1.15756 1.17514 1.18429 1.19771 1.21545 1.21892 1.23841 1.24689 1.25614 1.28214 1.30852 1.32910 1.34611 1.35471 1.38683 1.40916 1.41738 1.44579 1.48562 1.52181 1.59243 1.74151 1.84313 22.28108 22.47265 22.49272 22.54217 22.56097 22.57439 22.58575 22.60703 22.64574 22.65310 22.66654 22.67143 22.68905 22.71516 22.72022 22.74019 22.78427 31.47935 31.54318 41.55874 41.58520 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 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.314927 -0.269478 -0.103634 -0.685144 0.529282 -0.498834 -0.492068 -0.426630 -0.423001 -0.486891 -0.396523 -0.442328 -0.655750 -0.637652 0.181747 0.235070 -0.340326 -0.328463 -0.408581 -0.402850 0.500837 0.193455 0.232087 0.189556 0.226867 0.194567 0.196481 0.193392 0.219248 0.228566 0.205588 0.201064 0.203069 0.242214 0.245569 0.266117 0.184715 0.218695 0.227085 0.220652 0.190889 0.266062 0.259472 0.220948 0.218827 0.310183 0.310775 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 O O N N C C C C C C C C C C C C C C C C C -0.314927 -0.269478 -0.103634 -0.064185 0.529282 -0.073291 -0.075645 -0.035582 -0.010362 -0.052737 0.007610 0.045455 0.013777 0.000975 0.181747 0.235070 -0.074264 -0.068991 -0.187633 -0.184023 0.500837 0.00000 -1.30452497e+00 1.14068933e+00 -9.47465547e-01 2.93046990e+02 -8.79032237e+00 2.07957321e+02 2.26145681e+01 -1.27346556e+01 1.40227302e+02 -16.4660 -6.4430 -2.4866 -0.0005 0.0005 0.0007 20.7374 25.1986 32.1220 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2602 24.9152 32.0615 49.0556 60.1313 71.1313 96.7774 107.1584 114.3285 148.8201 174.1962 187.6453 213.8912 227.5448 234.5812 250.4884 281.4394 294.2274 299.9766 327.8446 342.8906 360.6797 391.5494 408.8990 409.8991 413.5234 416.2349 425.8735 442.8845 479.2897 506.2178 520.7186 544.2100 556.8223 608.4200 633.8965 672.9610 732.2276 752.1429 752.6937 762.7566 802.9631 822.5875 824.1809 828.3048 833.5649 843.4025 859.8919 897.4136 910.6688 941.1533 964.1260 970.6264 974.6465 984.4491 995.5316 998.7425 1016.4822 1031.8205 1039.9611 1041.4929 1053.2781 1074.6954 1093.8587 1106.4874 1122.2347 1130.2820 1139.3992 1141.2021 1159.5772 1178.8229 1182.7016 1205.3834 1237.7854 1251.1639 1255.8858 1267.9583 1273.3347 1279.2719 1307.3956 1311.7956 1316.0270 1325.2065 1329.6507 1338.1587 1344.4635 1349.2831 1353.0804 1357.0908 1391.1453 1422.2812 1436.8198 1446.9466 1449.5501 1464.0725 1465.6514 1466.2457 1470.8596 1471.9470 1474.3124 1483.1861 1486.7389 1490.5631 1492.2151 1517.2551 1570.2377 1611.4507 1631.5902 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