Gaussian 09 GINC-KIMIK2064 CBGUSER 000259809 EM64L-G09RevD.01 20-Feb-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 370.21179999999976 0 1 AuxInfo=1/0/N:28,26,27,24,25,16,22,23,15,19,14,13,17,20,12,21,18,11,8,9,10,7,4,3,2,6,5,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,13.3,14.3,16.3,17.3,19.2,21.2,26.1/rA:47OOOOOO1NN2NN2NCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s7;s2s12;s3s13;s1s14;s4s15;s7s9;s5s7s8;s8s17;s6s10s19;s9s10s11;s5;s22;s23;s23;s24;s25;s26s27;s12;s13;s14;s15;s16;s16;s2;s3;s9;s4;s22;s22;s11;s11;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5899.inp" -scrdir="/scratch/" chk=000259809.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 000259809 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 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 19 22 22 22 23 23 24 24 25 25 26 26 27 27 28 12 15 13 35 14 36 16 38 18 22 20 12 17 18 18 19 17 21 37 20 21 21 41 42 13 29 14 30 15 31 16 32 33 34 19 20 23 39 40 24 25 26 43 27 44 28 45 28 46 47 1.4328 1.4644 1.4146 0.9842 1.4252 0.9849 1.4283 0.9801 1.3527 1.4873 1.2009 1.4785 1.415 1.4391 1.3414 1.4061 1.3993 1.4405 1.0207 1.4486 1.3119 1.4172 1.0132 1.0237 1.5544 1.1191 1.5566 1.1231 1.5482 1.1109 1.534 1.1128 1.1039 1.1122 1.409 1.4774 1.4988 1.1059 1.1064 1.4027 1.4027 1.3974 1.0895 1.3974 1.0911 1.399 1.0894 1.3985 1.0894 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 14 16 18 12 12 17 18 17 17 21 20 21 21 41 1 1 1 7 7 13 2 2 2 12 12 14 3 3 3 13 13 15 1 1 1 14 14 16 4 4 4 15 15 33 7 7 9 5 5 7 8 8 17 6 6 10 9 9 10 5 5 5 23 23 39 22 22 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 1 2 3 4 5 7 7 7 8 9 9 9 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 35 36 38 22 17 18 18 19 21 37 37 21 41 42 42 7 13 29 13 29 29 12 14 30 14 30 30 13 15 31 15 31 31 14 16 32 16 32 32 15 33 34 33 34 34 9 19 19 7 8 8 17 20 20 10 19 19 10 11 11 23 39 40 39 40 40 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 111.0395 111.9819 110.6027 109.7994 114.7864 125.5096 130.9638 103.4903 105.1033 113.8155 119.9997 123.9104 124.7145 116.6485 113.428 111.4561 107.5112 106.1916 104.6628 114.0897 109.8104 113.8676 110.2031 111.932 103.0927 105.0584 114.3585 112.386 110.5669 106.6384 109.3069 106.0352 111.3716 112.7914 105.2021 110.5693 102.0935 113.3452 113.7353 111.1062 109.213 110.893 103.8843 112.5706 110.8464 109.0932 128.6956 107.7701 123.5091 116.5167 130.0052 113.4716 110.1573 128.6421 121.1842 119.6875 128.2201 112.0903 124.2066 114.2909 121.4803 103.0726 108.6681 106.6808 114.3785 113.4941 109.9412 119.7914 120.1452 120.0612 119.756 120.391 119.8525 119.8724 119.7799 120.3466 120.2069 119.8115 119.9815 120.1045 119.8228 120.0721 119.995 119.9773 120.0276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 12 12 12 35 35 35 36 36 36 38 38 38 22 22 18 18 18 17 17 17 18 18 18 12 12 18 18 12 12 17 17 19 19 18 18 21 21 37 37 17 17 37 37 21 21 20 20 41 41 42 42 1 1 1 7 7 7 29 29 29 2 2 2 12 12 12 30 30 30 3 3 3 13 13 13 31 31 31 1 1 1 14 14 14 32 32 32 7 7 9 9 8 8 17 17 5 5 39 39 40 40 22 22 25 25 22 22 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 12 12 12 15 15 15 13 13 13 14 14 14 16 16 16 18 18 22 22 22 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 19 19 17 17 17 17 21 21 21 21 20 20 21 21 21 21 21 21 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 7 13 29 14 16 32 12 14 30 13 15 31 15 33 34 7 8 23 39 40 1 13 29 1 13 29 9 19 9 19 5 8 5 8 5 7 17 20 7 19 7 19 10 11 10 11 6 19 9 11 9 10 9 10 2 14 30 2 14 30 2 14 30 3 15 31 3 15 31 3 15 31 1 16 32 1 16 32 1 16 32 4 33 34 4 33 34 4 33 34 8 20 8 20 6 10 6 10 24 25 24 25 24 25 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 -96.4611 26.0384 146.8019 -25.3582 97.3645 -144.3573 -58.9641 57.5619 178.57 -67.9576 177.2043 54.9897 -77.9578 46.6597 163.7259 -177.6865 3.3113 168.7176 47.0003 -71.4926 -35.7431 -153.2182 77.5718 146.8201 29.345 -99.865 4.5967 -177.206 -177.3935 0.8038 -2.1812 176.9855 179.9643 -0.869 179.5811 0.5544 -0.006 -178.527 -174.9903 7.0687 -11.457 170.602 -8.2288 170.0745 -171.0236 7.2797 179.0991 -1.3819 5.7281 -172.4584 46.3464 -135.299 177.9123 -3.733 105.1434 -15.597 -139.2893 -136.6251 102.6345 -21.0578 -9.4837 -130.2241 106.0836 125.9544 -118.8287 4.2159 -114.451 0.7658 123.8105 10.4902 125.707 -111.2483 131.7906 10.8717 -117.315 13.9258 -106.9931 124.8203 -108.218 130.8631 2.6765 76.0531 -47.5776 -170.0796 -166.106 70.2634 -52.2387 -36.5729 -160.2036 77.2944 -0.5333 178.1164 177.7792 -3.571 -1.8732 178.6588 179.7498 0.2817 -135.1752 45.3598 -17.4006 163.1345 109.8482 -69.6168 -178.9003 0.8445 0.5651 -179.6901 179.4223 -0.948 -0.0412 179.5885 -0.6307 179.4476 179.6231 -0.2986 -0.4195 179.8498 179.9529 0.2222 0.1721 -179.9414 -179.9063 -0.0199 0.3555 -179.5309 -179.9145 0.1991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 21321 NPrTT= 110391 LenC2= 17809 LenP2D= 54721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 9.81D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 273 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00223 0.00303 0.00418 0.00549 0.00587 0.00990 0.01083 0.01174 0.01329 0.01377 0.01457 0.01508 0.01573 0.01608 0.01666 0.01825 0.02062 0.02079 0.02093 0.02103 0.02106 0.02111 0.02114 0.02119 0.02140 0.02267 0.02613 0.02849 0.03298 0.03809 0.04045 0.04263 0.04446 0.04598 0.04925 0.04949 0.05502 0.05827 0.05953 0.06219 0.06551 0.06860 0.07053 0.07185 0.07721 0.08033 0.09212 0.11236 0.11347 0.11612 0.12641 0.13511 0.13760 0.15224 0.15571 0.15850 0.15980 0.16000 0.16001 0.16005 0.16014 0.16111 0.16283 0.18225 0.19135 0.19410 0.20797 0.21330 0.21995 0.22020 0.22834 0.23185 0.23506 0.23846 0.24193 0.24576 0.24879 0.24948 0.24992 0.25106 0.25192 0.25272 0.26356 0.26557 0.28839 0.29578 0.30543 0.31547 0.31761 0.32344 0.32395 0.32524 0.32555 0.32800 0.33019 0.33060 0.33296 0.33679 0.34190 0.34677 0.34832 0.34881 0.34887 0.34927 0.35073 0.35346 0.36489 0.37412 0.39101 0.40457 0.41584 0.41610 0.41727 0.41961 0.42496 0.43294 0.43742 0.43949 0.44348 0.44455 0.45003 0.45321 0.45492 0.45724 0.45851 0.46385 0.50524 0.51235 0.51351 0.53431 0.54428 0.59057 0.61744 0.94530 RFO step: Lambda=-4.89143382D-08. 1 2 0.00058414 0.00000021 0.00000019 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 2.78854 2.89302 2.76378 1.87686 2.75970 1.88913 2.77333 1.87147 2.61510 2.88031 2.38004 2.79183 2.64691 2.68344 2.50928 2.67932 2.61941 2.67772 1.93558 2.72355 2.49873 2.61798 1.92183 1.92311 2.91863 2.08837 2.94558 2.07545 2.93806 2.08844 2.89444 2.08865 2.08820 2.08162 2.63688 2.78802 2.84299 2.08499 2.08385 2.68241 2.67875 2.66698 2.07312 2.66974 2.07253 2.67419 2.06960 2.67263 2.06984 2.07043 1.89364 1.90545 1.92774 1.89261 1.98649 2.12284 2.33759 1.81170 1.83489 1.99842 2.09523 2.15974 2.15362 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-0.00016 -0.00034 -0.00017 -0.00021 0.00013 0.00015 0.00013 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00002 -0.00027 -0.00028 -0.00026 -0.00027 -0.00028 -0.00025 -0.00034 -0.00034 -0.00032 0.00005 0.00002 -0.00021 -0.00024 0.00001 0.00003 0.00005 0.00007 0.00027 0.00023 0.00029 0.00025 0.00015 0.00011 -0.00004 0.00001 0.00000 0.00005 0.00006 -0.00001 0.00002 -0.00005 0.00000 0.00000 -0.00005 -0.00004 -0.00005 -0.00006 0.00003 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00004 0.00001 0.00006 0.00003 2.78831 2.89298 2.76383 1.87683 2.75963 1.88912 2.77332 1.87147 2.61521 2.88035 2.38009 2.79190 2.64685 2.68336 2.50932 2.67934 2.61940 2.67775 1.93561 2.72362 2.49877 2.61798 1.92186 1.92314 2.91870 2.08838 2.94552 2.07545 2.93815 2.08846 2.89441 2.08863 2.08821 2.08162 2.63691 2.78798 2.84300 2.08501 2.08383 2.68240 2.67876 2.66698 2.07311 2.66975 2.07253 2.67420 2.06961 2.67264 2.06984 2.07043 1.89370 1.90544 1.92766 1.89261 1.98646 2.12283 2.33754 1.81175 1.83487 1.99845 2.09521 2.15966 2.15359 2.14596 2.02020 2.08581 1.92220 1.80837 1.84736 2.04157 1.90096 1.93239 1.89803 1.94924 1.83814 1.80109 2.00054 1.97858 1.97740 1.92286 1.90503 1.81085 1.90470 1.94205 1.84432 1.91583 1.82008 2.01328 1.95775 1.90166 1.93562 1.96081 1.83956 1.92539 1.91035 1.88920 2.22245 1.89209 2.16864 2.08230 2.21733 1.98302 1.90295 2.28436 2.09582 2.11826 2.18904 1.97583 2.17244 2.01524 2.09540 1.86712 1.85948 1.86164 1.98702 1.98053 1.89958 2.09753 2.10475 2.08090 2.10160 2.09031 2.09124 2.10222 2.08705 2.09391 2.09459 2.09282 2.09577 2.09391 2.09367 2.09561 2.09314 2.09505 2.09499 -1.66933 0.52737 2.56168 -0.15852 2.02293 -2.22526 -0.93304 1.04314 -3.08520 -0.20343 -2.22311 1.92275 -1.18134 0.98245 3.03609 3.10465 -0.07434 3.00330 0.87196 -1.15499 -0.97939 -3.03704 1.03931 2.34957 0.29192 -1.91492 0.15360 -2.99012 -3.12658 0.01289 -0.20916 2.96501 3.09649 -0.01253 -3.09922 0.00679 0.00184 3.13189 -3.11329 0.03074 0.27879 -2.86037 -0.01395 -3.14033 2.86667 -0.25971 -3.09276 0.05949 -0.03360 3.09212 -0.29788 2.85821 3.11146 -0.01564 1.38445 -0.68739 -2.84719 -2.78035 1.43099 -0.72880 -0.58910 -2.66094 1.46244 2.74580 -1.45228 0.61944 -1.50151 0.58360 2.65532 0.67270 2.75780 -1.45367 1.85070 -0.26888 -2.45995 -0.27128 -2.39087 1.70125 -2.31711 1.84649 -0.34458 1.16200 -1.02188 -3.09883 -3.04067 1.05863 -1.01832 -0.82101 -3.00489 1.20134 -0.00966 -3.14116 3.12990 -0.00161 -0.01801 3.11242 3.11097 -0.04178 -1.38535 1.75277 0.66391 -2.48116 2.84961 -0.29545 3.13595 -0.01470 -0.00222 3.13032 -3.14047 0.00521 -0.00232 -3.13982 0.00429 3.14078 -3.12824 0.00825 0.00478 -3.13526 -3.14092 0.00223 -0.00182 3.13570 -3.13831 -0.00078 -0.00269 -3.14021 3.13735 -0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000009 0.003048 0.000584 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.005496e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 19 22 22 22 23 23 24 24 25 25 26 26 27 27 28 12 15 13 35 14 36 16 38 18 22 20 12 17 18 18 19 17 21 37 20 21 21 41 42 13 29 14 30 15 31 16 32 33 34 19 20 23 39 40 24 25 26 43 27 44 28 45 28 46 47 1.4756 1.5309 1.4625 0.9932 1.4604 0.9997 1.4676 0.9903 1.3838 1.5242 1.2595 1.4774 1.4007 1.42 1.3279 1.4178 1.3861 1.417 1.0243 1.4412 1.3223 1.3854 1.017 1.0177 1.5445 1.1051 1.5587 1.0983 1.5548 1.1052 1.5317 1.1053 1.105 1.1015 1.3954 1.4754 1.5044 1.1033 1.1027 1.4195 1.4175 1.4113 1.097 1.4128 1.0967 1.4151 1.0952 1.4143 1.0953 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 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 12 13 14 16 18 12 12 17 18 17 17 21 20 21 21 41 1 1 1 7 7 13 2 2 2 12 12 14 3 3 3 13 13 15 1 1 1 14 14 16 4 4 4 15 15 33 7 7 9 5 5 7 8 8 17 6 6 10 9 9 10 5 5 5 23 23 39 22 22 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 1 2 3 4 5 7 7 7 8 9 9 9 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 35 36 38 22 17 18 18 19 21 37 37 21 41 42 42 7 13 29 13 29 29 12 14 30 14 30 30 13 15 31 15 31 31 14 16 32 16 32 32 15 33 34 33 34 34 9 19 19 7 8 8 17 20 20 10 19 19 10 11 11 23 39 40 39 40 40 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 108.4979 109.174 110.4513 108.4388 113.8172 121.6296 133.9339 103.8027 105.1317 114.501 120.0479 123.7438 123.3934 122.9647 115.7559 119.5112 110.1332 103.607 105.8341 116.9738 108.9228 110.7265 108.7515 111.6762 105.3214 103.1954 114.6265 113.3606 113.2927 110.1659 109.1582 103.7533 109.1324 111.2727 105.6727 109.7709 104.2797 115.3483 112.177 108.955 110.9045 112.3442 105.3996 110.3188 109.4504 108.2455 127.3353 108.4097 124.2549 119.3047 127.0459 113.6189 109.0313 130.8838 120.0818 121.3703 125.422 113.2046 124.4731 115.4676 120.054 106.9757 106.5403 106.66 113.8484 113.4765 108.8433 120.1762 120.5959 119.2276 120.4137 119.7633 119.821 120.4464 119.5805 119.9726 120.0092 119.9112 120.079 119.9732 119.9593 120.0674 119.929 120.0381 120.0324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 12 12 12 35 35 35 36 36 36 38 38 38 22 22 18 18 18 17 17 17 18 18 18 12 12 18 18 12 12 17 17 19 19 18 18 21 21 37 37 17 17 37 37 21 21 20 20 41 41 42 42 1 1 1 7 7 7 29 29 29 2 2 2 12 12 12 30 30 30 3 3 3 13 13 13 31 31 31 1 1 1 14 14 14 32 32 32 7 7 9 9 8 8 17 17 5 5 39 39 40 40 22 22 25 25 22 22 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 12 12 12 15 15 15 13 13 13 14 14 14 16 16 16 18 18 22 22 22 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 19 19 17 17 17 17 21 21 21 21 20 20 21 21 21 21 21 21 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 7 13 29 14 16 32 12 14 30 13 15 31 15 33 34 7 8 23 39 40 1 13 29 1 13 29 9 19 9 19 5 8 5 8 5 7 17 20 7 19 7 19 10 11 10 11 6 19 9 11 9 10 9 10 2 14 30 2 14 30 2 14 30 3 15 31 3 15 31 3 15 31 1 16 32 1 16 32 1 16 32 4 33 34 4 33 34 4 33 34 8 20 8 20 6 10 6 10 24 25 24 25 24 25 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 -95.6342 30.2248 146.7851 -9.0883 115.8962 -127.5099 -53.394 59.8312 -176.712 -11.7273 -127.4395 110.0977 -67.6803 56.2981 173.9647 177.8938 -4.2516 172.0398 49.9232 -66.2162 -56.0931 -173.981 59.5582 134.6397 16.7519 -109.7089 8.7861 -171.3202 -179.1518 0.7419 -11.9867 169.882 177.4107 -0.7205 -177.5682 0.39 0.1067 179.4433 -178.3794 1.7426 15.9563 -163.9217 -0.7839 -179.9455 164.2796 -14.8821 -177.2021 3.4096 -1.9332 177.1924 -16.9516 163.8469 178.3012 -0.9004 79.3078 -39.3932 -163.1382 -159.3219 81.977 -41.768 -33.7557 -152.4568 83.7982 157.3396 -83.2026 35.5001 -86.013 33.4448 152.1475 38.5624 158.0202 -83.2771 106.0297 -15.4143 -140.9527 -15.5426 -136.9866 97.475 -132.7616 105.7944 -19.744 66.5937 -58.5334 -177.535 -174.2019 60.671 -58.3307 -47.0211 -172.1482 68.8502 -0.556 -179.9764 179.3418 -0.0786 -1.0323 178.3268 178.243 -2.3979 -79.3899 100.4132 38.0226 -142.1743 163.2624 -16.9345 179.6786 -0.8428 -0.1271 179.3515 -179.9393 0.2994 -0.1344 -179.8957 0.2461 179.9534 -179.2322 0.4751 0.2764 -179.6337 -179.9633 0.1266 -0.1034 179.6616 -179.8103 -0.0452 -0.1567 -179.9218 179.7533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 370.21179999999976 AuxInfo=1/0/N:28,26,27,24,25,16,22,23,15,19,14,13,17,20,12,21,18,11,8,9,10,7,4,3,2,6,5,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,13.3,14.3,16.3,17.3,19.2,21.2,26.1/rA:47OOOOOO1NN2NN2NCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s7;s2s12;s3s13;s1s14;s4s15;s7s9;s5s7s8;s8s17;s6s10s19;s9s10s11;s5;s22;s23;s23;s24;s25;s26s27;s12;s13;s14;s15;s16;s16;s2;s3;s9;s4;s22;s22;s11;s11;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.252014 0.000000 3.451138 3.499165 0.000000 3.024963 5.840275 3.953118 0.000000 4.248902 3.671715 3.947223 5.980621 0.000000 6.447273 8.287771 7.670863 6.543511 5.543807 0.000000 2.348081 3.632129 3.871482 4.235014 2.374708 4.693646 0.000000 4.590085 5.514649 5.205827 5.609503 2.441780 3.102483 2.325562 0.000000 2.822818 5.576527 5.474056 3.591588 4.833968 4.146233 2.536949 3.645414 0.000000 5.179889 7.673619 7.229866 5.181069 5.899927 2.294308 4.153956 3.790360 2.433272 0.000000 4.874657 7.815163 7.666232 4.811765 7.147613 4.671810 4.914147 5.560957 2.400669 2.381424 0.000000 1.432773 2.436385 3.427663 4.156367 3.014112 6.114214 1.478472 3.763395 3.151905 5.265776 5.452386 0.000000 2.389785 1.414589 2.452142 4.686858 2.841704 7.161341 2.545211 4.435156 4.582866 6.592879 6.915121 1.554405 0.000000 2.393816 2.463559 1.425182 3.796486 3.974968 7.723842 3.396198 5.260977 4.896084 6.974329 7.083651 2.469125 1.556642 0.000000 1.464386 3.483152 2.385712 2.415624 4.587479 7.111205 3.172676 5.163234 3.829942 5.996508 5.795483 2.388257 2.480215 1.548198 0.000000 2.464959 4.733897 2.577931 1.428309 4.779645 6.397813 3.393660 4.832481 3.681660 5.408688 5.485036 3.268361 3.484422 2.575319 1.533991 0.000000 2.846031 4.941216 4.841862 4.013190 3.510182 3.649629 1.415018 2.308174 1.399307 2.755178 3.642214 2.572637 3.856416 4.433222 3.758999 3.605576 0.000000 3.697745 4.186959 4.192870 5.220588 1.352732 4.345039 1.439122 1.341412 3.619142 4.547792 5.865320 2.654565 3.138104 4.110804 4.244224 4.229418 2.241304 0.000000 4.180533 5.889236 5.539699 4.934086 3.517478 2.412536 2.281322 1.406087 2.473894 2.427156 4.178006 3.712805 4.768428 5.416503 4.913270 4.490374 1.408970 2.181599 0.000000 5.297541 7.315626 6.813722 5.542272 4.935631 1.200891 3.688935 2.598917 2.949061 1.448628 3.742830 5.047330 6.194748 6.730376 6.032254 5.417029 2.514704 3.628987 1.477433 0.000000 4.239143 6.990826 6.727447 4.390891 5.861712 3.505380 3.750729 4.156812 1.440520 1.311853 1.417209 4.561638 5.982563 6.273378 5.149371 4.749340 2.379291 4.544377 2.766789 2.446216 0.000000 5.700823 4.932986 4.916725 7.141043 1.487321 5.756923 3.716775 2.857714 6.008423 6.635213 8.208679 4.499307 4.212027 5.232585 5.930366 5.928137 4.621152 2.393528 4.214863 5.443638 6.848298 0.000000 6.312791 4.813226 4.904649 7.843709 2.338127 7.239089 4.694771 4.294548 7.149151 8.025766 9.448303 5.102264 4.363496 5.314187 6.343108 6.505873 5.809520 3.589542 5.599971 6.889525 8.127108 1.498769 0.000000 7.339267 5.894136 5.370334 8.496621 3.534674 7.954630 5.809797 5.203037 8.184461 8.922578 10.457089 6.249817 5.388763 6.070971 7.152410 7.138867 6.849159 4.668725 6.529986 7.726880 9.108546 2.510537 1.402669 0.000000 6.235003 4.079000 5.030924 8.178737 2.747764 8.098947 4.911925 5.048021 7.443381 8.624152 9.788097 4.954932 4.048261 5.156623 6.342463 6.824699 6.187810 4.091349 6.234535 7.614027 8.553807 2.515015 1.402673 2.430246 0.000000 8.180101 6.307111 5.911387 9.396868 4.643978 9.341605 6.893804 6.533545 9.334267 10.233483 11.659008 7.112729 6.032493 6.623412 7.881599 7.994548 8.035937 5.875667 7.834740 9.077080 10.342221 3.793326 2.421947 1.397401 2.798869 0.000000 7.202720 4.655418 5.596930 9.103869 4.077078 9.463872 6.154793 6.410149 8.689851 9.972826 11.061147 6.005387 4.869684 5.791099 7.149183 7.708583 7.478738 5.427506 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2.357607 4.515423 2.762795 2.433789 0.000000 5.757901 5.681834 3.867033 7.368165 1.524193 5.708000 3.766751 2.820687 6.007795 6.631821 8.183679 4.641927 4.420812 4.755462 5.786855 6.060469 4.632127 2.437566 4.205586 5.431853 6.840176 0.000000 6.480216 5.876847 4.010416 7.992236 2.434238 7.189989 4.851501 4.285207 7.246294 8.072386 9.503426 5.414656 4.764619 4.938189 6.227244 6.578170 5.907506 3.693666 5.638717 6.906172 8.192190 1.504444 0.000000 6.712237 6.256516 3.709097 7.742911 3.172316 7.840690 5.419659 5.008256 7.775543 8.675589 10.025321 5.896713 5.119961 4.856708 6.145047 6.297289 6.490357 4.384781 6.291640 7.546267 8.749959 2.534784 1.419470 0.000000 7.313077 6.182136 5.060762 9.111395 3.375050 8.143839 5.724357 5.266938 8.145735 9.023159 10.417115 6.117052 5.323696 5.743986 7.137639 7.695537 6.829551 4.644301 6.604854 7.871363 9.120726 2.538434 1.417532 2.447299 0.000000 7.707188 6.879417 4.570666 8.658130 4.423054 9.249135 6.651210 6.401081 9.051995 10.061901 11.334678 6.938312 5.937564 5.595587 6.983405 7.199376 7.799438 5.706765 7.676983 8.951641 10.085326 3.832959 2.456619 1.411303 2.826153 0.000000 8.240603 6.817134 5.726900 9.905678 4.573739 9.508790 6.905489 6.607471 9.375549 10.365633 11.686116 7.131054 6.119134 6.386106 7.876076 8.454347 8.087223 5.911439 7.938155 9.229398 10.411844 3.836667 2.456607 2.826604 1.412768 2.449471 0.000000 8.418216 7.142687 5.516673 9.700124 5.001160 10.002968 7.309493 7.091684 9.782989 10.834357 12.106367 7.497620 6.394997 6.319336 7.806265 8.232722 8.515309 6.360370 8.407666 9.710481 10.848452 4.342093 2.837660 2.447871 2.447978 1.415123 1.414295 0.000000 2.070913 2.528560 4.224190 5.046929 3.830852 6.313131 2.112543 4.228152 3.047705 5.207549 5.124172 1.105117 2.194265 3.376897 3.307801 4.428222 2.803268 3.289025 3.993657 5.169372 4.379531 5.269419 6.086261 6.731754 6.615465 7.752452 7.656120 8.172301 0.000000 3.363564 2.047943 2.704512 5.758512 2.345649 7.236753 2.812531 4.274157 5.095307 6.917613 7.433571 2.237250 1.098279 2.234608 3.421827 4.545898 4.195471 2.961711 4.887223 6.348059 6.419782 3.650981 3.872244 4.398785 4.287466 5.196795 5.107701 5.513421 2.751312 0.000000 3.302733 2.585352 2.100800 4.437563 4.203909 8.703481 4.243024 5.958316 6.023974 8.095646 8.179287 3.361011 2.186368 1.105153 2.210294 3.251508 5.456984 4.706424 6.358608 7.734947 7.391915 5.437534 5.340436 5.111215 6.002624 5.585254 6.416551 6.224283 4.165001 2.722689 0.000000 2.097632 3.217871 3.351674 2.616744 5.361694 8.397823 4.212040 6.281547 4.959407 7.211475 6.695815 3.176738 3.038178 2.221750 1.105267 2.160425 4.950998 5.231174 6.140115 7.270663 6.246459 6.793208 7.130072 7.001636 7.951011 7.710306 8.587023 8.475956 3.821757 4.074769 2.398895 0.000000 2.740696 4.957548 2.556827 2.146613 4.197213 6.111245 3.189651 4.340270 3.932706 5.434215 5.708972 3.384365 3.818444 2.878064 2.177740 1.105026 3.545537 3.743408 4.224538 5.198223 4.908739 5.324108 5.992685 5.769437 7.201251 6.814529 8.067070 7.897416 4.385452 4.454667 3.731480 3.079880 0.000000 3.461661 5.089465 2.758255 2.055674 5.247822 7.892698 4.600145 5.949094 5.465888 7.160476 7.146787 4.330359 4.249242 2.845211 2.164042 1.101547 5.188468 5.157140 5.966599 6.983623 6.515426 6.362435 6.665039 6.156441 7.796563 6.901439 8.402013 8.000566 5.320790 4.971083 3.187574 2.546442 1.787931 0.000000 2.601259 0.993194 4.096037 4.981288 4.965556 8.647500 4.029201 6.228306 5.183911 7.531925 7.117173 2.570011 2.019800 2.683866 2.801499 4.329326 5.024680 5.017193 6.238378 7.506234 6.577800 6.422865 6.702120 6.997807 7.105541 7.645898 7.750022 8.002376 2.591261 2.882373 2.752545 2.628921 4.833925 4.850508 0.000000 3.724943 3.840893 0.999686 4.986235 1.855198 6.660733 2.945249 3.716312 5.239206 6.703130 7.544080 3.119226 2.487307 2.037713 3.189285 3.551519 4.166123 2.602553 4.528028 5.936073 6.417402 2.893581 3.084908 3.008566 4.148896 4.026949 4.941674 4.890902 4.114652 2.282128 2.712627 4.123660 3.159755 3.699830 4.364327 0.000000 2.339494 4.902106 5.136928 3.847186 5.181679 5.174974 2.771614 4.375150 1.024262 3.343330 2.625961 2.797041 4.283033 4.633370 3.684066 3.930177 2.095780 4.067940 3.359692 3.920194 2.160876 6.492089 7.602102 8.039763 8.484906 9.240030 9.633972 9.975696 2.796040 5.015109 5.590415 4.219977 3.729344 5.031455 4.569835 5.281645 0.000000 2.687075 5.481288 4.567764 0.990339 6.064472 6.895432 4.252953 5.833881 3.664859 5.416445 4.686555 4.010554 4.830979 4.175832 2.706557 2.013448 4.135838 5.331864 5.174299 5.804498 4.474178 7.365515 8.145567 8.057576 9.241178 9.071891 10.142412 10.065729 4.611703 5.770699 4.870899 2.939490 2.388660 2.879869 4.942356 5.220647 2.997628 0.000000 5.996240 6.391735 4.045833 7.225674 2.120852 5.158114 3.970635 2.578454 5.968715 6.304637 8.014320 5.053372 5.025582 5.130038 5.980326 5.975345 4.599677 2.596823 3.955009 5.026207 6.652154 1.103328 2.196119 2.769533 3.404722 4.146693 4.596158 4.892740 5.768536 4.422594 5.886709 7.042452 5.105276 6.251464 7.036076 3.189130 6.527141 7.229281 0.000000 6.222314 6.037853 4.789458 8.091474 2.122003 5.517394 4.041287 2.857993 6.127709 6.562122 8.212317 4.966221 4.889046 5.498739 6.478110 6.852662 4.764049 2.719567 4.211430 5.330900 6.860231 1.102726 2.191152 3.459329 2.693339 4.635587 4.096288 4.889781 5.390857 4.057657 6.209160 7.471803 6.105531 7.263521 6.811722 3.809030 6.705315 7.978989 1.794230 0.000000 4.721790 7.139313 7.585357 5.519551 7.429309 5.615115 5.047316 6.092549 2.601712 3.267857 1.016988 5.198347 6.702587 7.099762 6.019607 6.058630 3.966365 6.173200 4.764183 4.538132 2.118199 8.594933 9.843520 10.358081 10.704250 11.616588 11.930111 12.350122 4.911363 7.400784 8.018773 6.368544 5.862022 7.133462 6.703436 7.716458 2.487986 4.531953 8.526372 8.645168 0.000000 5.948780 8.451287 8.356914 6.450211 7.914979 4.737340 5.719003 6.114938 3.280130 2.500267 1.017667 6.264786 7.798852 8.143449 7.153869 6.938273 4.396889 6.557049 4.697701 3.940031 2.044548 8.854704 10.224830 10.758465 11.154102 12.097180 12.453567 12.887170 6.093382 8.364319 9.148762 7.666145 6.506406 7.974481 8.133000 8.392126 3.629952 5.497195 8.610312 8.836526 1.757708 0.000000 6.373776 6.383610 3.278406 7.040992 3.193966 7.386975 5.163013 4.712999 7.363731 8.194799 9.536524 5.740428 5.126001 4.618273 5.724956 5.632219 6.122144 4.181476 5.903424 7.094962 8.283131 2.742538 2.182767 1.097046 3.442202 2.176043 3.923602 3.440951 6.677756 4.597345 4.970762 6.624847 5.033978 5.442733 7.009476 2.730008 7.624912 7.391841 2.597991 3.796273 9.906959 10.242098 0.000000 7.448674 6.244186 5.634079 9.509928 3.538051 7.946559 5.710831 5.186353 8.037272 8.832433 10.249884 6.128382 5.473714 6.160206 7.489392 8.147770 6.740206 4.647328 6.478698 7.693767 8.960365 2.745950 2.178790 3.441003 1.096735 3.922887 2.178736 3.441770 6.459494 4.397553 6.497106 8.305602 7.632599 8.377929 7.190307 4.679724 8.431725 9.533998 3.703072 2.455045 10.534191 10.963185 4.348258 0.000000 8.123312 7.427122 4.832667 8.725221 5.197964 9.862026 7.278071 7.097852 9.605160 10.639219 11.852560 7.522559 6.498698 5.912412 7.226297 7.297690 8.403010 6.411951 8.315358 9.562591 10.638013 4.708811 3.447452 2.175474 3.921334 1.095183 3.442477 2.180714 8.409912 5.886280 5.798616 7.892249 6.972946 6.842656 8.115129 4.485733 9.739068 9.240322 4.862736 5.593676 12.129089 12.613817 2.502989 5.018067 0.000000 9.005545 7.325208 6.670691 10.828380 5.424801 10.291008 7.687357 7.426096 10.141516 11.144977 12.443985 7.836522 6.791758 7.195857 8.705041 9.388310 8.873097 6.733324 8.739987 10.020435 11.182755 4.714194 3.447501 3.921908 2.177415 3.442650 1.095312 2.179952 8.252290 5.746789 7.165610 9.362963 9.039889 9.359395 8.289363 5.889890 10.395068 11.041279 5.533668 4.788399 12.658179 13.215423 5.018890 2.507664 4.348563 0.000000 9.293003 7.856913 6.348647 10.493119 6.058085 11.092262 8.324648 8.181288 10.803728 11.910802 13.138473 8.422498 7.229221 7.090688 8.592963 9.032167 9.558276 7.424738 9.488102 10.798127 11.897382 5.437713 3.933278 3.440518 3.440894 2.180640 2.179832 1.095623 9.089207 6.378125 6.858058 9.181756 8.770268 8.712738 8.704896 5.814521 10.952866 10.916351 5.968637 5.966160 13.354745 13.934542 4.345294 4.346919 2.512464 2.511415 0.000000 0.2547270 0.1155930 0.0914795 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= 303 303 303 303 303 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 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= 21321 NPrTT= 110391 LenC2= 17716 LenP2D= 54220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 1.13D-03 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 303 303 303 303 303 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1381.98689761853 -1381.08100670139 0.905890917134 -1382.17650341240 -1.095496711006 -1382.42937562205 -0.252872209647 -1382.49438418623 -0.065008564179 -1382.53186805583 -0.037483869603 -1382.53485477957 -0.002986723744 -1382.53521729344 -0.000362513869 -1382.53528266028 -0.000065366836 -1382.53528946763 -0.000006807355 -1382.53511020143 0.000179266201 -1382.53511711311 -0.000006911683 -1382.53511402669 0.000003086423 -1382.53511772639 -0.000003699693 -1382.53511785406 -0.000000127673 -1382.53511785779 -0.000000003734 -1382.53511785811 -0.000000000317 -1382.53511785814 -0.000000000032 -1382.53511785817 -0.000000000026 -1382.53511786 19 1.377227286355e+03 -8.708580367193e+03 3.210547976116e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325832 IEndB= 325832 NGot= 402653184 MDV= 402445435 LenX= 402445435 LenY= 402343870 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. 1.09541889e+00 3.75057068e+00 1.31679054e+00 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 8 8 8 8 7 7 7 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 -0.017238276 0.003579190 0.017701214 0.020245628 0.013009525 0.024560275 0.008026495 -0.000834283 -0.025876568 -0.025924678 0.002320501 -0.004967990 0.002225362 -0.005060463 -0.001192842 0.017587475 -0.076736724 -0.033751818 -0.001188496 -0.020788718 -0.011804178 0.013180974 0.011917053 0.002237092 0.000140171 -0.015717727 0.000210577 -0.007947848 0.002205316 0.006097579 0.006604633 -0.005902929 -0.010862518 0.002387078 -0.012879958 0.003422939 0.005036573 -0.007702129 -0.005242539 -0.004903488 -0.002325582 0.002988738 0.002588276 0.011178856 -0.005212110 0.007827282 0.011312102 -0.013606316 0.001418037 0.000682181 -0.001392784 -0.026893464 -0.000830012 0.007476286 -0.004915420 0.004661357 0.003419529 -0.013634060 0.075024637 0.030883659 0.000480889 0.010575361 0.004023135 -0.000772629 0.000638730 0.002780673 -0.002150638 -0.010550503 -0.005550773 -0.001661266 -0.003805216 -0.003586663 -0.002799855 0.000313709 0.008073150 0.007228967 0.000559427 -0.009226837 0.001339674 0.005568581 0.008763350 0.009414263 0.005802931 -0.002065025 0.007520509 -0.001147637 -0.007759234 -0.017444042 0.006275847 0.002774340 -0.001325329 -0.002502854 0.006789494 0.003688749 -0.002914947 -0.010074635 0.005871065 0.000763964 0.000514954 0.002993163 -0.004320038 0.008737754 -0.003881454 0.003453088 0.002723378 0.003789140 0.000207166 -0.000620243 -0.001791955 0.001607123 0.000893022 -0.003914373 -0.005975334 0.005585762 0.002287462 -0.000734592 0.001644815 -0.000166046 -0.001831294 -0.002480153 -0.001817256 0.012451903 0.002939266 0.004464246 -0.004388604 0.001768745 -0.001941261 -0.002831481 -0.003122714 -0.001282847 0.000366598 0.002266460 0.002375995 0.000210210 -0.003612724 0.001098366 0.002460147 0.003191334 0.003774204 0.002635521 -0.000458856 0.076736724 0.012640682 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1382.56906016079 -1382.56907800776 -0.000017846970 -1382.56907787880 0.000000128960 -1382.56907810454 -0.000000225738 -1382.56907811655 -0.000000012009 -1382.56907812344 -0.000000006890 -1382.56907812374 -0.000000000298 -1382.56907812380 -0.000000000065 -1382.56907812377 0.000000000029 -1382.56907812 9 1.376359531655e+03 -8.655403847942e+03 3.184162192970e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325832 IEndB= 325832 NGot= 402653184 MDV= 402445435 LenX= 402445435 LenY= 402343870 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.051440 0.065443 0.068984 0.076122 0.079086 0.083269 0.090047 0.095837 0.099258 0.101743 0.109571 0.115520 0.118335 0.124107 0.125860 0.132672 0.133508 0.136798 0.141351 0.144128 0.147780 0.150073 0.154523 0.160491 0.162372 0.178523 0.183032 0.188456 0.194560 0.203806 0.210473 0.212397 0.218736 0.222803 0.230900 0.237435 0.241697 0.247600 0.248322 0.253285 0.260120 0.269930 0.271110 0.279048 0.287423 0.290995 0.292439 0.299152 0.300523 0.306980 0.312011 0.319741 0.321432 0.334374 0.338769 0.340703 0.342700 0.344863 0.350140 0.352070 0.358514 0.364109 0.366387 0.369347 0.376871 0.380145 0.385510 0.389264 0.391810 0.397364 0.401089 0.406678 0.411158 0.415588 0.417546 0.424982 0.432458 0.433171 0.439837 0.446084 0.452235 0.462950 0.471233 0.482301 0.489710 0.502499 0.507345 0.522388 0.523415 0.531733 0.543329 0.547676 0.553147 0.565210 0.585226 0.596261 0.606498 0.608737 0.610536 0.626951 0.634077 0.641813 0.643049 0.663426 0.674706 0.685436 0.692914 0.710580 0.718626 0.733202 0.741763 0.745277 0.753609 0.759229 0.783168 0.790561 0.798052 0.811675 0.820164 0.831709 0.835639 0.847263 0.865736 0.873549 0.880643 0.886292 0.890169 0.899043 0.906336 0.908639 0.918518 0.922847 0.932166 0.936399 0.949721 0.958389 0.976914 0.993501 1.004076 1.016248 1.016414 1.034412 1.038593 1.045971 1.066220 1.069951 1.082335 1.085303 1.089377 1.104062 1.116468 1.128411 1.133343 1.141583 1.145978 1.158623 1.191795 1.219116 1.235035 1.243869 1.284452 1.299451 1.303827 1.334546 1.349925 1.405505 1.420365 1.436883 1.483965 1.506524 1.571584 1.634750 1.674166 1.732500 1.758766 1.798115 1.808723 22.297731 22.340648 22.391948 22.408728 22.464897 22.489796 22.505565 22.533415 22.533700 22.559462 22.582191 22.595933 22.618967 22.638541 22.655451 22.697397 22.758961 31.427849 31.474646 31.491766 31.532852 31.571265 41.467446 41.486640 41.507825 41.523499 41.551831 41.593456 29.116374 29.117804 29.117662 29.117368 29.118888 29.117227 22.044099 22.044513 22.046324 22.046186 22.045540 15.959199 15.956042 15.959392 15.953333 15.957729 15.957332 15.958851 15.958090 15.957862 15.958640 15.952462 15.954698 15.954963 15.954849 15.955995 15.955975 15.955869 2.274328 2.289549 2.161798 2.435767 2.479490 2.419220 2.223063 2.517868 2.037146 2.082882 2.089283 1.502673 1.798604 1.732031 1.806595 1.915665 1.609405 1.713117 1.708534 1.695887 1.774724 1.816059 1.656150 1.450369 1.674005 1.529203 1.475192 1.560660 1.531100 1.648520 1.418520 1.498596 1.398025 1.619770 1.716744 1.436363 1.604925 1.526362 1.674508 1.635783 1.388148 1.420453 1.439819 1.417232 1.522720 1.224837 1.408274 1.497609 1.400702 1.485632 1.926790 2.149598 1.177967 1.561241 2.402086 1.811532 1.715364 1.671790 1.441392 2.272401 2.086715 1.999217 2.134486 1.844687 2.320267 1.542009 1.289354 2.025668 1.786914 2.294835 1.990161 1.891148 1.913102 2.393868 1.605858 1.398866 2.116171 1.974307 1.932071 2.045646 1.872451 2.057421 1.817719 1.675577 1.733875 1.994304 1.621301 1.850390 2.048687 1.601084 1.290373 1.689860 2.031603 2.036199 1.761961 1.625993 1.335699 1.568603 1.261949 1.572122 1.779857 1.649760 1.887655 2.164160 1.952652 1.806248 1.460618 2.116169 1.813148 1.775409 1.745357 1.755214 1.917459 2.167973 1.324475 1.756381 1.776035 1.361959 1.340751 1.815677 1.584456 1.329581 1.810856 1.497935 1.741497 1.587474 1.578040 1.243280 1.553476 1.535638 1.819703 1.762088 1.521344 1.804208 1.739823 2.018658 2.116696 1.809031 1.818419 1.585109 2.050600 1.828622 2.338215 1.774409 1.788274 1.779868 1.988471 1.626649 2.183741 1.969264 2.026149 1.894813 2.010771 1.629516 2.070184 2.100619 1.889046 2.004414 2.243574 2.548545 2.085105 2.329043 2.000926 2.001884 1.993941 1.941198 2.557722 1.847262 2.164461 2.276909 2.056643 1.930474 2.252916 2.137259 2.315653 2.098505 2.502765 3.122825 2.258786 2.114291 2.769453 2.584565 2.573497 2.479517 2.303257 2.168097 2.252926 2.177068 2.264643 2.347227 2.344031 2.588829 2.637005 2.356991 2.627728 2.528535 2.519256 2.619879 2.464818 2.524153 2.572478 2.625689 2.714529 2.637668 2.578221 2.654263 2.762349 2.836325 2.833773 2.786609 2.941314 2.956161 2.892486 2.853571 2.979936 2.925284 2.890807 2.848690 2.828807 2.846201 2.685279 2.910296 2.992868 2.832243 2.913076 2.900341 2.853185 2.945693 2.831753 2.885551 2.833456 2.967061 2.740217 2.700816 2.915506 2.871055 2.865773 2.753560 2.851127 2.744710 2.817618 2.731112 3.148045 2.879119 3.002931 3.101202 3.141229 3.168440 3.141714 2.907027 3.582340 3.925991 3.914898 3.018840 3.663040 4.329201 4.716124 5.005992 5.133854 5.162869 5.234338 5.418301 57.406548 57.402039 57.413965 57.406756 57.398838 57.411458 57.407791 57.399601 57.406229 57.398621 57.398949 57.387368 57.373942 57.387757 57.395249 57.397673 57.381452 80.072545 80.073709 80.070605 80.071988 80.069055 105.851217 105.847504 105.843882 105.842181 105.842495 105.842596 1.376359531655D+03 PT23031.700S 2018-02-20T17:34:59.000+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 O O O O O O N N N 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 -0.282907 -0.420717 -0.442025 -0.425080 -0.288264 -0.162580 -0.297317 -0.055086 -0.448484 -0.041288 -0.592102 -0.167762 -0.187291 -0.186940 -0.080616 -0.372342 0.358583 0.218965 -0.144496 0.015466 0.092976 -0.414776 0.456859 -0.460158 -0.355266 -0.221819 -0.236115 -0.242523 0.287188 0.346268 0.255656 0.262184 0.229643 0.264077 0.339276 0.363458 0.345813 0.340450 0.253135 0.250698 0.291275 0.335936 0.247659 0.260571 0.235389 0.238149 0.236282 0.00000 -18.71438 -14.09395 -14.07815 -14.03751 -14.01102 -13.98374 -10.03700 -10.03671 -10.03583 -10.00299 -9.99701 -9.98826 -9.98599 -9.98178 -9.97880 -9.95766 -9.94004 -9.93699 -9.92742 -9.92638 -9.92627 -9.92532 -9.92468 -1.02532 -1.00045 -0.97132 -0.96017 -0.94383 -0.93865 -0.93489 -0.91748 -0.85967 -0.84358 -0.81007 -0.79911 -0.73429 -0.73059 -0.72691 -0.69841 -0.69416 -0.65634 -0.64484 -0.61811 -0.60271 -0.59985 -0.57213 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0.34270 0.34486 0.35014 0.35207 0.35851 0.36411 0.36639 0.36935 0.37687 0.38015 0.38551 0.38926 0.39181 0.39736 0.40109 0.40668 0.41116 0.41559 0.41755 0.42498 0.43246 0.43317 0.43984 0.44608 0.45224 0.46295 0.47123 0.48230 0.48971 0.50250 0.50734 0.52239 0.52342 0.53173 0.54333 0.54768 0.55315 0.56521 0.58523 0.59626 0.60650 0.60874 0.61054 0.62695 0.63408 0.64181 0.64305 0.66343 0.67471 0.68544 0.69291 0.71058 0.71863 0.73320 0.74176 0.74528 0.75361 0.75923 0.78317 0.79056 0.79805 0.81168 0.82016 0.83171 0.83564 0.84726 0.86574 0.87355 0.88064 0.88629 0.89017 0.89904 0.90634 0.90864 0.91852 0.92285 0.93217 0.93640 0.94972 0.95839 0.97691 0.99350 1.00408 1.01625 1.01641 1.03441 1.03859 1.04597 1.06622 1.06995 1.08233 1.08530 1.08938 1.10406 1.11647 1.12841 1.13334 1.14158 1.14598 1.15862 1.19180 1.21912 1.23504 1.24387 1.28445 1.29945 1.30383 1.33455 1.34992 1.40551 1.42037 1.43688 1.48397 1.50652 1.57158 1.63475 1.67417 1.73250 1.75877 1.79812 1.80872 22.29773 22.34065 22.39195 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13244 0.85932 0.94552 0.91954 1.11468 1.15637 1.12141 0.37630 0.34861 0.32629 1.13237 0.85940 0.94793 0.91840 1.12910 1.12672 1.17782 0.33916 0.35257 0.43332 1.13228 0.85950 0.93682 0.92782 1.21862 1.11906 1.11657 0.41914 0.32594 0.41651 1.13237 0.85947 0.94812 0.90649 0.96744 1.23604 1.22956 0.24825 0.45151 0.45094 1.13234 0.85935 0.94163 0.90802 0.97783 1.15397 1.29558 0.20327 0.38474 0.47768 1.13254 0.85914 0.97736 0.85920 1.30365 1.05897 1.00516 0.42735 0.24129 0.35035 1.15917 0.83094 0.82118 0.73411 0.96265 0.99123 1.13934 0.10227 0.12710 0.37424 1.15976 0.83028 0.88317 0.77756 0.97522 1.01620 0.92979 0.06582 0.10264 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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 O O O O N N N 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 -0.300484 -0.416795 -0.472253 -0.430193 -0.334408 -0.215013 -0.242253 -0.040795 -0.437628 -0.052944 -0.621212 -0.210458 -0.221205 -0.162160 -0.088050 -0.350866 0.370049 0.201777 -0.128527 0.013248 0.138894 -0.423536 0.454319 -0.370992 -0.403515 -0.228345 -0.223070 -0.226464 0.308979 0.319246 0.267264 0.256046 0.230974 0.244088 0.359240 0.400350 0.344140 0.336526 0.261199 0.242921 0.309564 0.354384 0.244614 0.238678 0.235572 0.233642 0.235450 0.00000 5.12674538e-01 3.16646174e+00 1.58449502e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3031 8.0483 4.0274 9.0936 -123.5726 -204.6834 -163.2933 -15.4302 -20.2124 -1.6430 40.2772 -40.8337 0.5565 -15.4302 -20.2124 -1.6430 -22.7571 157.3122 -3.3496 116.3743 21.7172 95.4022 28.8474 -38.5722 22.2887 -39.1612 -7785.5313 -4990.6557 -1334.5026 -200.8312 46.0262 -1079.1421 163.1135 373.0501 175.2954 -2696.6045 -1789.2801 -999.1022 7.9322 12.7594 -158.5648 0 -1382.5690781 4.379E-9 1.903E-5 29.9450841,-30.3588268,0.4137427,-11.4719554,-15.0274256,-1.2215667 C01 [X(C17H19N5O6)] 0.5126745 3.1664617 1.584495 @ 0.000043360 -0.000013048 -0.000003986 -0.000023597 0.000004459 0.000037434 0.000019677 0.000002070 -0.000014407 -0.000007095 0.000003172 0.000014682 0.000047025 0.000012566 -0.000006069 0.000014218 -0.000049312 -0.000012285 -0.000023784 -0.000050859 -0.000009053 0.000009152 -0.000018584 0.000005125 0.000004383 -0.000032093 -0.000038199 -0.000013532 -0.000036704 -0.000021704 -0.000000981 0.000014555 -0.000039039 -0.000043875 0.000008280 -0.000026800 0.000018748 0.000028846 -0.000033948 -0.000009199 -0.000031932 0.000036675 -0.000039515 -0.000002395 -0.000010990 0.000000398 0.000004238 0.000003953 0.000019451 0.000029213 0.000031400 -0.000046651 0.000031872 -0.000001160 -0.000010672 -0.000013378 -0.000012909 0.000024389 0.000057237 0.000003754 -0.000010660 0.000016067 0.000078403 -0.000010301 0.000016288 0.000027014 0.000004740 0.000004046 -0.000012438 -0.000005920 -0.000000247 0.000000349 0.000003536 -0.000004814 0.000001282 -0.000002132 0.000003952 0.000004301 0.000006227 0.000008274 0.000002452 0.000007055 0.000007919 -0.000000530 0.000020350 -0.000003775 0.000011545 -0.000004169 -0.000005761 0.000008441 0.000002368 0.000006580 -0.000000458 0.000015246 -0.000006686 -0.000001045 0.000004454 -0.000002695 0.000004465 -0.000004814 -0.000006936 -0.000005358 0.000017080 0.000000861 -0.000006062 -0.000025265 0.000015711 -0.000000094 -0.000004391 0.000011854 -0.000004604 -0.000003087 -0.000007073 -0.000003558 0.000001350 -0.000006450 -0.000003010 0.000007503 -0.000005665 -0.000010403 0.000005523 -0.000000295 0.000018291 -0.000001478 -0.000019749 -0.000006353 0.000001501 0.000007383 -0.000001631 -0.000001935 0.000006240 -0.000000823 -0.000001907 0.000006103 -0.000003388 -0.000002276 0.000004125 0.000002952 -0.000000496 0.000006542 -0.000002210 370.21179999999976 AuxInfo=1/0/N:28,26,27,24,25,16,22,23,15,19,14,13,17,20,12,21,18,11,8,9,10,7,4,3,2,6,5,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,13.3,14.3,16.3,17.3,19.2,21.2,26.1/rA:47OOOOOO1NN2NN2NCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s7;s2s12;s3s13;s1s14;s4s15;s7s9;s5s7s8;s8s17;s6s10s19;s9s10s11;s5;s22;s23;s23;s24;s25;s26s27;s12;s13;s14;s15;s16;s16;s2;s3;s9;s4;s22;s22;s11;s11;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000259809 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C17H19N5O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 370.21179999999976 0 1 AuxInfo=1/0/N:28,26,27,24,25,16,22,23,15,19,14,13,17,20,12,21,18,11,8,9,10,7,4,3,2,6,5,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,13.3,14.3,16.3,17.3,19.2,21.2,26.1/rA:47OOOOOO1NN2NN2NCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s7;s2s12;s3s13;s1s14;s4s15;s7s9;s5s7s8;s8s17;s6s10s19;s9s10s11;s5;s22;s23;s23;s24;s25;s26s27;s12;s13;s14;s15;s16;s16;s2;s3;s9;s4;s22;s22;s11;s11;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7301.inp" -scrdir="/scratch/" chk=000259809-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 000259809 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 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000300 0.000061 0.105098 0.025032 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.012351e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2712.3130055785 318 748 318 102 102 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 0 370.21179999999976 AuxInfo=1/0/N:28,26,27,24,25,16,22,23,15,19,14,13,17,20,12,21,18,11,8,9,10,7,4,3,2,6,5,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,13.3,14.3,16.3,17.3,19.2,21.2,26.1/rA:47OOOOOO1NN2NN2NCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s7;s2s12;s3s13;s1s14;s4s15;s7s9;s5s7s8;s8s17;s6s10s19;s9s10s11;s5;s22;s23;s23;s24;s25;s26s27;s12;s13;s14;s15;s16;s16;s2;s3;s9;s4;s22;s22;s11;s11;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.969162 0.000000 3.358194 3.764856 0.000000 3.001186 5.494452 4.201252 0.000000 4.261438 4.293408 2.783053 6.103570 0.000000 6.577694 8.441934 7.087458 7.478088 5.560386 0.000000 2.420927 3.777734 3.239882 4.613824 2.419739 4.700142 0.000000 4.636179 5.808683 4.340664 6.166091 2.427411 3.133738 2.300123 0.000000 2.977248 5.347939 5.257019 4.473075 4.841259 4.176180 2.497654 3.624754 0.000000 5.307631 7.572906 6.889782 6.208228 5.928597 2.356540 4.134083 3.817160 2.424314 0.000000 4.952344 7.449312 7.483331 5.650624 7.140763 4.700693 4.857722 5.538172 2.369674 2.345739 0.000000 1.475632 2.444723 3.158130 4.306545 3.134600 6.088129 1.477372 3.744798 3.025519 5.169012 5.296101 0.000000 2.373867 1.462531 2.522414 4.831534 2.964705 7.252285 2.576424 4.498827 4.549342 6.611036 6.827985 1.544474 0.000000 2.459057 2.500539 1.460371 3.884618 3.405561 7.609426 3.175819 4.926969 4.986920 7.003238 7.189065 2.431902 1.558731 0.000000 1.530922 3.120216 2.472936 2.470617 4.368009 7.409618 3.244610 5.215373 4.256247 6.402922 6.196250 2.440222 2.449328 1.554753 0.000000 2.505214 4.617719 2.739005 1.467584 4.820493 7.087495 3.739097 5.255900 4.387610 6.177185 6.083837 3.483397 3.732967 2.608122 1.531673 0.000000 2.982604 4.942647 4.378986 4.726799 3.535309 3.664172 1.400684 2.290762 1.386133 2.745655 3.606368 2.512960 3.881310 4.367662 4.040226 4.209375 0.000000 3.712190 4.541071 3.257024 5.564374 1.383850 4.361741 1.420018 1.327855 3.579487 4.547220 5.815669 2.666503 3.201609 3.704170 4.185974 4.494618 2.219782 0.000000 4.284893 6.019148 4.927031 5.701612 3.538838 2.432466 2.267923 1.417837 2.458828 2.435053 4.147595 3.670435 4.828318 5.263815 5.142949 5.100995 1.395375 2.180910 0.000000 5.393953 7.371269 6.280608 6.441747 4.959495 1.259464 3.664899 2.631586 2.918039 1.441242 3.696011 4.974081 6.241227 6.631334 6.323330 6.096315 2.487473 3.633208 1.475358 0.000000 4.347507 6.750590 6.471535 5.349800 5.870821 3.567244 3.707345 4.158673 1.416989 1.322271 1.385375 4.423561 5.940983 6.339366 5.559898 5.461959 2.357607 4.515423 2.762795 2.433789 0.000000 5.757900 5.681834 3.867033 7.368164 1.524192 5.708000 3.766750 2.820686 6.007795 6.631821 8.183679 4.641927 4.420812 4.755462 5.786855 6.060469 4.632126 2.437565 4.205586 5.431853 6.840176 0.000000 6.480216 5.876848 4.010416 7.992236 2.434237 7.189989 4.851501 4.285206 7.246295 8.072385 9.503426 5.414656 4.764619 4.938189 6.227245 6.578170 5.907506 3.693666 5.638717 6.906172 8.192190 1.504444 0.000000 6.712238 6.256517 3.709097 7.742910 3.172316 7.840691 5.419660 5.008256 7.775543 8.675589 10.025321 5.896714 5.119962 4.856709 6.145048 6.297289 6.490357 4.384781 6.291640 7.546267 8.749958 2.534784 1.419470 0.000000 7.313077 6.182137 5.060762 9.111395 3.375050 8.143839 5.724357 5.266937 8.145735 9.023159 10.417115 6.117052 5.323696 5.743986 7.137640 7.695537 6.829551 4.644301 6.604854 7.871363 9.120726 2.538434 1.417532 2.447299 0.000000 7.707188 6.879417 4.570667 8.658130 4.423054 9.249136 6.651210 6.401081 9.051995 10.061901 11.334679 6.938312 5.937564 5.595587 6.983405 7.199377 7.799438 5.706765 7.676983 8.951641 10.085326 3.832959 2.456619 1.411303 2.826153 0.000000 8.240603 6.817135 5.726901 9.905678 4.573738 9.508790 6.905489 6.607471 9.375550 10.365633 11.686116 7.131054 6.119135 6.386107 7.876076 8.454348 8.087223 5.911439 7.938156 9.229398 10.411844 3.836667 2.456607 2.826605 1.412768 2.449471 0.000000 8.418216 7.142687 5.516674 9.700125 5.001160 10.002969 7.309493 7.091684 9.782989 10.834357 12.106368 7.497620 6.394997 6.319337 7.806266 8.232723 8.515309 6.360370 8.407666 9.710482 10.848452 4.342093 2.837660 2.447872 2.447978 1.415123 1.414295 0.000000 2.070913 2.528559 4.224189 5.046929 3.830853 6.313131 2.112544 4.228153 3.047705 5.207549 5.124172 1.105117 2.194265 3.376897 3.307801 4.428223 2.803269 3.289025 3.993657 5.169373 4.379531 5.269419 6.086262 6.731755 6.615466 7.752453 7.656120 8.172302 0.000000 3.363563 2.047943 2.704511 5.758512 2.345650 7.236753 2.812532 4.274157 5.095307 6.917613 7.433571 2.237251 1.098279 2.234607 3.421827 4.545898 4.195471 2.961712 4.887223 6.348060 6.419782 3.650981 3.872244 4.398785 4.287466 5.196795 5.107701 5.513421 2.751312 0.000000 3.302733 2.585352 2.100801 4.437563 4.203909 8.703482 4.243024 5.958316 6.023974 8.095646 8.179287 3.361011 2.186368 1.105153 2.210294 3.251509 5.456985 4.706425 6.358608 7.734948 7.391915 5.437534 5.340436 5.111215 6.002624 5.585254 6.416551 6.224284 4.165001 2.722688 0.000000 2.097631 3.217871 3.351674 2.616744 5.361694 8.397823 4.212040 6.281547 4.959407 7.211476 6.695816 3.176738 3.038178 2.221750 1.105267 2.160425 4.950999 5.231174 6.140114 7.270663 6.246459 6.793208 7.130073 7.001637 7.951011 7.710306 8.587024 8.475956 3.821757 4.074769 2.398895 0.000000 2.740696 4.957548 2.556827 2.146612 4.197213 6.111246 3.189651 4.340270 3.932705 5.434215 5.708972 3.384365 3.818443 2.878064 2.177740 1.105026 3.545537 3.743408 4.224537 5.198223 4.908739 5.324108 5.992685 5.769437 7.201251 6.814529 8.067070 7.897417 4.385452 4.454666 3.731480 3.079880 0.000000 3.461661 5.089466 2.758255 2.055674 5.247823 7.892698 4.600144 5.949094 5.465887 7.160476 7.146787 4.330359 4.249242 2.845212 2.164042 1.101547 5.188468 5.157140 5.966598 6.983623 6.515426 6.362435 6.665040 6.156441 7.796563 6.901439 8.402014 8.000566 5.320790 4.971083 3.187575 2.546442 1.787931 0.000000 2.601259 0.993194 4.096037 4.981288 4.965557 8.647500 4.029201 6.228306 5.183911 7.531925 7.117173 2.570011 2.019801 2.683866 2.801498 4.329326 5.024680 5.017193 6.238378 7.506235 6.577800 6.422865 6.702121 6.997808 7.105541 7.645898 7.750022 8.002376 2.591261 2.882374 2.752545 2.628920 4.833924 4.850508 0.000000 3.724943 3.840894 0.999686 4.986234 1.855199 6.660734 2.945249 3.716312 5.239206 6.703130 7.544080 3.119226 2.487307 2.037713 3.189285 3.551518 4.166123 2.602553 4.528028 5.936073 6.417402 2.893581 3.084908 3.008567 4.148897 4.026949 4.941674 4.890902 4.114653 2.282127 2.712627 4.123660 3.159755 3.699830 4.364327 0.000000 2.339494 4.902105 5.136928 3.847186 5.181679 5.174973 2.771614 4.375149 1.024262 3.343330 2.625962 2.797041 4.283032 4.633370 3.684066 3.930178 2.095781 4.067939 3.359692 3.920195 2.160876 6.492089 7.602102 8.039763 8.484905 9.240030 9.633972 9.975696 2.796040 5.015109 5.590415 4.219977 3.729344 5.031455 4.569835 5.281645 0.000000 2.687075 5.481288 4.567763 0.990338 6.064473 6.895432 4.252953 5.833881 3.664859 5.416446 4.686555 4.010555 4.830979 4.175832 2.706557 2.013448 4.135838 5.331865 5.174298 5.804498 4.474179 7.365515 8.145567 8.057576 9.241178 9.071891 10.142412 10.065729 4.611703 5.770699 4.870899 2.939491 2.388660 2.879869 4.942355 5.220647 2.997629 0.000000 5.996240 6.391736 4.045833 7.225674 2.120852 5.158114 3.970636 2.578455 5.968716 6.304637 8.014321 5.053373 5.025582 5.130038 5.980327 5.975345 4.599677 2.596823 3.955010 5.026207 6.652154 1.103329 2.196119 2.769533 3.404721 4.146693 4.596159 4.892740 5.768537 4.422595 5.886710 7.042453 5.105276 6.251465 7.036077 3.189131 6.527141 7.229282 0.000000 6.222313 6.037853 4.789457 8.091473 2.122002 5.517394 4.041286 2.857993 6.127709 6.562121 8.212317 4.966221 4.889045 5.498739 6.478110 6.852662 4.764048 2.719566 4.211429 5.330899 6.860230 1.102726 2.191152 3.459328 2.693339 4.635587 4.096288 4.889781 5.390858 4.057657 6.209160 7.471803 6.105530 7.263521 6.811722 3.809030 6.705314 7.978989 1.794229 0.000000 4.721791 7.139312 7.585356 5.519551 7.429309 5.615115 5.047315 6.092548 2.601711 3.267857 1.016989 5.198346 6.702587 7.099762 6.019607 6.058630 3.966366 6.173200 4.764183 4.538133 2.118199 8.594932 9.843520 10.358081 10.704250 11.616588 11.930111 12.350122 4.911362 7.400784 8.018773 6.368544 5.862022 7.133461 6.703435 7.716458 2.487986 4.531953 8.526373 8.645167 0.000000 5.948781 8.451287 8.356913 6.450211 7.914979 4.737339 5.719002 6.114938 3.280130 2.500267 1.017667 6.264786 7.798851 8.143449 7.153869 6.938273 4.396889 6.557048 4.697700 3.940031 2.044548 8.854703 10.224829 10.758465 11.154102 12.097180 12.453568 12.887170 6.093382 8.364319 9.148763 7.666146 6.506406 7.974481 8.133001 8.392126 3.629953 5.497195 8.610312 8.836525 1.757708 0.000000 6.373776 6.383611 3.278407 7.040992 3.193966 7.386976 5.163013 4.712999 7.363731 8.194799 9.536524 5.740428 5.126001 4.618273 5.724957 5.632219 6.122143 4.181476 5.903423 7.094961 8.283130 2.742538 2.182768 1.097046 3.442203 2.176044 3.923603 3.440952 6.677757 4.597345 4.970762 6.624847 5.033978 5.442733 7.009476 2.730008 7.624912 7.391841 2.597991 3.796273 9.906959 10.242097 0.000000 7.448674 6.244187 5.634079 9.509928 3.538051 7.946560 5.710832 5.186353 8.037272 8.832433 10.249884 6.128383 5.473714 6.160207 7.489393 8.147771 6.740206 4.647328 6.478699 7.693767 8.960365 2.745950 2.178790 3.441003 1.096735 3.922887 2.178735 3.441770 6.459495 4.397553 6.497106 8.305602 7.632599 8.377929 7.190307 4.679725 8.431725 9.533998 3.703072 2.455045 10.534191 10.963185 4.348258 0.000000 8.123312 7.427122 4.832667 8.725221 5.197964 9.862027 7.278072 7.097851 9.605160 10.639219 11.852560 7.522559 6.498699 5.912412 7.226298 7.297690 8.403010 6.411951 8.315358 9.562591 10.638013 4.708811 3.447452 2.175474 3.921334 1.095183 3.442478 2.180715 8.409913 5.886280 5.798616 7.892249 6.972946 6.842656 8.115129 4.485733 9.739068 9.240322 4.862736 5.593676 12.129089 12.613817 2.502989 5.018068 0.000000 9.005545 7.325208 6.670691 10.828380 5.424801 10.291008 7.687357 7.426096 10.141516 11.144977 12.443985 7.836522 6.791758 7.195857 8.705041 9.388310 8.873097 6.733324 8.739987 10.020435 11.182755 4.714194 3.447501 3.921908 2.177415 3.442651 1.095312 2.179952 8.252290 5.746789 7.165610 9.362962 9.039889 9.359395 8.289363 5.889890 10.395068 11.041279 5.533668 4.788399 12.658179 13.215423 5.018891 2.507664 4.348563 0.000000 9.293003 7.856913 6.348648 10.493119 6.058086 11.092263 8.324648 8.181288 10.803729 11.910803 13.138473 8.422498 7.229221 7.090688 8.592964 9.032167 9.558276 7.424738 9.488102 10.798127 11.897382 5.437713 3.933279 3.440518 3.440894 2.180640 2.179833 1.095623 9.089208 6.378125 6.858059 9.181756 8.770269 8.712739 8.704897 5.814522 10.952866 10.916351 5.968637 5.966161 13.354745 13.934543 4.345295 4.346919 2.512464 2.511415 0.000000 C17H19N5O6 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 0 370.21179999999976 AuxInfo=1/0/N:28,26,27,24,25,16,22,23,15,19,14,13,17,20,12,21,18,11,8,9,10,7,4,3,2,6,5,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,13.3,14.3,16.3,17.3,19.2,21.2,26.1/rA:47OOOOOO1NN2NN2NCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s7;s2s12;s3s13;s1s14;s4s15;s7s9;s5s7s8;s8s17;s6s10s19;s9s10s11;s5;s22;s23;s23;s24;s25;s26s27;s12;s13;s14;s15;s16;s16;s2;s3;s9;s4;s22;s22;s11;s11;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2547270 0.1155930 0.0914795 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= 21321 NPrTT= 110391 LenC2= 17716 LenP2D= 54220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 1.13D-03 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 303 303 303 303 303 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1382.03377833291 -1381.05393447360 0.979843859307 -1382.09090855760 -1.036974083997 -1382.51964899870 -0.428740441103 -1382.52849236679 -0.008843368094 -1382.56602420604 -0.037531839241 -1382.56843394104 -0.002409735004 -1382.56870985633 -0.000275915288 -1382.56884115875 -0.000131302423 -1382.56887242956 -0.000031270810 -1382.56888249436 -0.000010064797 -1382.56909114261 -0.000208648256 -1382.56909698273 -0.000005840116 -1382.56909462945 0.000002353283 -1382.56909767945 -0.000003050005 -1382.56909782674 -0.000000147291 -1382.56909783331 -0.000000006565 -1382.56909783362 -0.000000000310 -1382.56909783372 -0.000000000104 -1382.56909783387 -0.000000000148 -1382.56909783 20 1.376359451183e+03 -8.655403848939e+03 3.184162294343e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326356 IEndB= 326356 NGot= 402653184 MDV= 402444911 LenX= 402444911 LenY= 402343346 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652392 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 4.83D+02 1.17D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 2.96D+02 3.28D+00. 141 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 1.52D+00 9.26D-02. 141 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 1.11D-03 2.19D-03. 114 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 2.04D-07 2.32D-05. 17 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 1.90D-11 3.73D-07. 2 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 5.32D-15 4.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 697 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.088 -13.752 226.118 4.894 -4.754 171.464 505.390 -13.779 461.799 8.545 -35.426 329.330 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10794.100S 2018-02-20T18:21:20.000+01:00 -18.83882 -18.81619 -18.79995 -18.77156 -18.77135 -18.71437 -14.09394 -14.07814 -14.03751 -14.01102 -13.98374 -10.03700 -10.03670 -10.03583 -10.00299 -9.99701 -9.98826 -9.98599 -9.98179 -9.97880 -9.95766 -9.94004 -9.93699 -9.92743 -9.92637 -9.92626 -9.92532 -9.92467 -1.02531 -1.00046 -0.97132 -0.96018 -0.94382 -0.93865 -0.93489 -0.91748 -0.85967 -0.84358 -0.81006 -0.79911 -0.73429 -0.73059 -0.72691 -0.69841 -0.69416 -0.65634 -0.64484 -0.61811 -0.60271 -0.59985 -0.57213 -0.56670 -0.56265 -0.54988 -0.53434 -0.53258 -0.52173 -0.50692 -0.49334 -0.48372 -0.47873 -0.47440 -0.45876 -0.45577 -0.45214 -0.44732 -0.44461 -0.43642 -0.42823 -0.42696 -0.40717 -0.40201 -0.39999 -0.39287 -0.39027 -0.38353 -0.37456 -0.36733 -0.35136 -0.34283 -0.34184 -0.33538 -0.33277 -0.32866 -0.32389 -0.32152 -0.31513 -0.30394 -0.29055 -0.27799 -0.27517 -0.26455 -0.25767 -0.25083 -0.24638 -0.24165 -0.24060 -0.22729 -0.21876 -0.21580 -0.19299 -0.18114 -0.07063 -0.05767 -0.05010 -0.04247 -0.01744 -0.00697 0.00304 0.02319 0.02911 0.03867 0.04324 0.05144 0.06546 0.06899 0.07612 0.07908 0.08328 0.09004 0.09585 0.09926 0.10175 0.10955 0.11550 0.11833 0.12411 0.12586 0.13268 0.13351 0.13679 0.14136 0.14413 0.14778 0.15007 0.15453 0.16049 0.16237 0.17851 0.18304 0.18846 0.19456 0.20379 0.21047 0.21241 0.21873 0.22280 0.23092 0.23743 0.24165 0.24758 0.24835 0.25329 0.26012 0.26998 0.27114 0.27906 0.28741 0.29100 0.29250 0.29915 0.30047 0.30701 0.31202 0.31975 0.32142 0.33436 0.33876 0.34072 0.34271 0.34488 0.35015 0.35205 0.35850 0.36412 0.36641 0.36934 0.37687 0.38016 0.38553 0.38929 0.39182 0.39738 0.40111 0.40669 0.41115 0.41557 0.41753 0.42500 0.43243 0.43317 0.43982 0.44614 0.45224 0.46294 0.47126 0.48231 0.48970 0.50254 0.50733 0.52237 0.52344 0.53176 0.54335 0.54767 0.55316 0.56523 0.58526 0.59627 0.60649 0.60873 0.61053 0.62693 0.63408 0.64182 0.64306 0.66343 0.67471 0.68545 0.69292 0.71057 0.71867 0.73322 0.74174 0.74527 0.75363 0.75924 0.78318 0.79057 0.79806 0.81169 0.82014 0.83172 0.83563 0.84726 0.86574 0.87354 0.88063 0.88629 0.89018 0.89904 0.90634 0.90863 0.91852 0.92285 0.93217 0.93639 0.94971 0.95835 0.97696 0.99349 1.00407 1.01624 1.01639 1.03448 1.03861 1.04596 1.06623 1.06995 1.08234 1.08533 1.08938 1.10405 1.11646 1.12842 1.13333 1.14155 1.14594 1.15862 1.19178 1.21910 1.23500 1.24388 1.28445 1.29945 1.30382 1.33455 1.34988 1.40546 1.42035 1.43694 1.48397 1.50649 1.57155 1.63472 1.67417 1.73251 1.75878 1.79809 1.80874 22.29773 22.34065 22.39194 22.40873 22.46490 22.48979 22.50556 22.53341 22.53370 22.55946 22.58219 22.59593 22.61896 22.63854 22.65545 22.69739 22.75896 31.42785 31.47465 31.49177 31.53286 31.57127 41.46744 41.48663 41.50783 41.52348 41.55184 41.59347 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 O O O O N N N 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 -0.300368 -0.416787 -0.472328 -0.430206 -0.334498 -0.215035 -0.241977 -0.040858 -0.437575 -0.053023 -0.621219 -0.210538 -0.221241 -0.161873 -0.088246 -0.350809 0.369821 0.201731 -0.128585 0.013333 0.138976 -0.423364 0.454250 -0.371138 -0.403422 -0.228308 -0.223111 -0.226481 0.308977 0.319215 0.267234 0.256038 0.230995 0.244071 0.359262 0.400366 0.344133 0.336531 0.261136 0.242910 0.309568 0.354384 0.244706 0.238635 0.235576 0.233665 0.235478 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O O N N N N N C C C C C C C C C C C C C C C C C -0.300368 -0.057525 -0.071962 -0.093675 -0.334498 -0.215035 -0.241977 -0.040858 -0.093442 -0.053023 0.042733 0.098439 0.097974 0.105361 0.167793 0.124257 0.369821 0.201731 -0.128585 0.013333 0.138976 0.080681 0.454250 -0.126432 -0.164787 0.007267 0.010554 0.008997 0.00000 -9.61413783e-01 2.90323377e+00 -1.85707155e+00 3.21088272e+02 -1.37518703e+01 2.26117684e+02 4.89363063e+00 -4.75441684e+00 1.71464019e+02 -0.0004 0.0003 0.0004 3.2485 6.1508 6.8563 16.0940 21.9566 24.8849 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 16.0627 21.7074 24.7617 31.1271 37.0830 48.3599 71.3791 94.2662 99.7220 112.9218 120.2215 134.5998 149.8619 176.8485 201.1682 205.0208 211.9900 236.2388 270.4039 276.7273 285.9032 293.6776 312.1684 325.0205 333.2166 340.2727 353.0388 359.9198 373.1363 402.1724 420.4638 440.0438 447.3051 469.4291 486.1223 507.3870 533.7164 543.9492 550.5540 567.6350 575.3305 617.0144 629.7657 635.3778 650.7862 679.7242 691.5971 702.0254 719.1020 724.1030 750.0351 763.9884 770.4593 776.0569 815.1280 828.5748 853.2882 856.8743 863.6275 872.3081 905.4120 932.8746 940.4296 947.6600 952.7793 966.0818 981.6187 982.8288 991.1084 997.7641 1003.0583 1011.5075 1027.1476 1043.1759 1062.5953 1087.1164 1091.5802 1095.5021 1154.5606 1171.5710 1175.8862 1184.3809 1189.1905 1191.3936 1212.7337 1230.9278 1233.6597 1253.0198 1260.6603 1267.3235 1280.9661 1291.1647 1310.8906 1319.4849 1327.6738 1331.7452 1337.6981 1343.8413 1367.8299 1374.3303 1377.4537 1386.5803 1396.4043 1404.6771 1441.8221 1446.9091 1473.6276 1487.8875 1496.1522 1518.7880 1549.8706 1595.0720 1600.5082 1617.2876 1629.7455 1644.2268 3019.4014 3024.6028 3032.9308 3038.0899 3043.8742 3102.1921 3105.6845 3124.2825 3125.4327 3126.1825 3139.1647 3153.3460 3168.8184 3377.8914 3500.3795 3534.0205 3545.9270 3567.6551 3697.3993 4.5335 5.4388 5.4619 6.1043 6.0953 6.2858 5.2955 3.7509 4.7749 6.0542 6.2563 7.5520 4.6806 8.4739 5.5824 5.3803 5.9651 4.4983 4.4046 2.9813 1.3849 4.0486 3.2317 2.7969 3.2115 1.9946 3.6738 4.5755 1.4443 2.7999 4.5052 4.2744 3.1564 3.3557 3.5755 3.7355 1.1610 3.9257 4.4901 1.4760 2.1127 6.3439 9.4540 6.6273 10.6318 6.6309 8.2138 2.2270 4.7708 2.9608 4.3052 7.4130 2.9539 4.4743 4.9473 7.8469 3.7390 1.3359 2.8294 7.8578 4.3778 1.4832 4.2296 2.2287 1.6693 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