Gaussian 09 GINC-KIMIK2019 CBGUSER 000297974 EM64L-G09RevD.01 21-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 320.2804999999998 0 1 AuxInfo=1/0/N:23,11,22,19,17,13,20,21,14,15,16,10,24,18,12,9,8,7,6,5,4,2,3,1/E:(7,8)(10,11)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.1,22.1,23.1/rA:40SO1O1NN1C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CC2HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s6;s7;s1;s6;s4;s8;s7;s10s12;s9;s9;s8;;s13;s15s18;s16s18;s17s19;s18;s5s12;s10;s11;s11;s11;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13511.inp" -scrdir="/scratch/" chk=000297974.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 000297974 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 18 19 19 20 21 22 23 23 23 2 3 4 9 6 11 24 7 10 8 13 12 17 15 16 14 25 26 27 28 14 24 19 29 30 20 31 21 32 22 33 20 21 23 22 34 35 36 37 38 39 40 1.4453 1.4481 1.7468 1.7152 1.426 1.4859 1.1573 1.4477 1.3887 1.4219 1.4306 1.4395 1.4303 1.4008 1.4017 1.4117 1.0888 1.1028 1.1073 1.103 1.3823 1.4294 1.3729 1.0996 1.0925 1.3937 1.0962 1.3929 1.0975 1.3729 1.0907 1.4065 1.4072 1.4904 1.4224 1.0898 1.0887 1.0892 1.0903 1.1019 1.0985 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 4 4 7 6 6 8 7 7 12 1 1 15 6 6 14 4 4 4 26 26 27 8 8 14 7 7 19 10 10 12 9 9 20 9 9 21 8 8 22 20 20 21 13 13 22 15 15 18 16 16 18 17 17 19 18 18 18 38 38 39 1 1 1 1 1 1 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 3 4 9 4 9 9 6 11 11 7 10 10 8 13 13 12 17 17 15 16 16 14 25 25 26 27 28 27 28 28 14 24 24 19 29 29 12 30 30 20 31 31 21 32 32 22 33 33 21 23 23 22 34 34 18 35 35 18 36 36 19 37 37 38 39 40 39 40 40 119.6671 106.5262 109.9534 104.6757 110.3593 104.3519 122.2699 115.6592 116.7683 119.2973 120.6112 120.0896 118.741 122.7997 118.4154 119.2902 119.3827 121.3182 119.9309 120.4221 119.6334 120.7286 120.9013 118.3611 113.0474 109.1588 110.5527 107.5804 108.904 107.4016 120.4859 120.1983 119.3139 121.0165 119.3868 119.5925 120.497 118.8599 120.6351 120.376 119.9947 119.6269 120.301 120.0067 119.6922 120.5995 119.0281 120.37 119.4781 120.6986 119.8233 120.2973 120.5808 119.12 120.0651 119.8814 120.0532 120.1367 119.9059 119.9574 120.1919 120.8102 118.9947 111.1384 113.2227 111.5996 106.871 106.7531 106.8921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A70 A71 5 5 24 24 12 12 33 33 -1 -2 180.5227 estimate D2E/DX2|estimate D2E/DX2 179.7088 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 2 2 3 3 9 9 2 2 3 3 4 4 1 1 11 11 1 1 1 6 6 6 4 4 10 10 4 4 7 7 6 6 13 13 6 6 8 8 7 7 17 17 7 7 12 12 1 1 16 16 1 1 15 15 6 6 25 25 8 8 24 24 7 7 29 29 9 9 31 31 9 9 32 32 8 8 33 33 21 21 23 23 20 20 23 23 20 20 20 21 21 21 13 13 34 34 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 4 4 4 4 4 4 9 9 9 9 9 9 6 6 6 6 11 11 11 11 11 11 7 7 7 7 10 10 10 10 8 8 8 8 13 13 13 13 12 12 12 12 17 17 17 17 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 21 21 21 21 23 23 23 23 23 23 22 22 22 22 6 11 6 11 6 11 15 16 15 16 15 16 7 10 7 10 26 27 28 26 27 28 8 13 8 13 14 25 14 25 12 17 12 17 19 29 19 29 14 24 14 24 22 33 22 33 20 31 20 31 21 32 21 32 12 30 12 30 10 30 10 30 22 34 22 34 18 35 18 35 18 36 18 36 19 37 19 37 15 35 15 35 16 36 16 36 38 39 40 38 39 40 17 37 17 37 -89.9155 116.6699 142.3933 -11.0213 26.4021 -127.0125 -156.3105 22.3463 -22.1732 156.4836 89.7821 -91.5611 66.5082 -113.9813 -140.3522 39.1583 73.6529 -46.0371 -163.9668 -81.2708 159.0393 41.1096 -175.8817 6.5681 4.6052 -172.9451 177.2576 -1.6337 -3.2358 177.873 -2.392 178.6808 175.2668 -3.6604 -179.5128 1.2301 2.9294 -176.3277 -1.1957 179.3085 177.7101 -1.7857 2.0204 -178.543 -176.8844 2.5522 179.7155 0.2743 1.048 -178.3931 -179.7318 0.1531 -1.071 178.8139 -0.4332 -179.4129 178.4857 -0.4941 2.6726 -178.3659 -177.8271 1.1344 -0.469 -179.9743 178.7866 -0.7187 -0.3174 179.8749 179.1258 -0.6819 0.364 -179.5536 -179.5213 0.5611 0.4808 179.826 -178.9482 0.397 -0.3926 179.4147 179.5317 -0.661 0.3692 -179.7132 -179.5557 0.3618 -115.8447 4.4524 125.1126 64.0793 -175.6236 -54.9634 -1.2751 179.3679 178.2373 -1.1196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 240 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 40 40 40 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= 16290 NPrTT= 83172 LenC2= 14568 LenP2D= 46078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.42D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00593 0.00871 0.00982 0.01507 0.01557 0.01602 0.01676 0.01694 0.01820 0.01850 0.01908 0.01940 0.01964 0.01977 0.02018 0.02067 0.02074 0.02075 0.02085 0.02100 0.02109 0.02114 0.02124 0.02137 0.02161 0.02175 0.02233 0.02273 0.03193 0.05685 0.06811 0.07184 0.07312 0.07610 0.07735 0.09217 0.10004 0.10844 0.13902 0.14734 0.15582 0.15881 0.15970 0.15992 0.15997 0.15998 0.16000 0.16000 0.16002 0.16004 0.16009 0.16024 0.16039 0.16098 0.16353 0.16590 0.17255 0.21399 0.21837 0.21995 0.22094 0.22411 0.22600 0.23171 0.23678 0.24602 0.24725 0.24992 0.25025 0.25565 0.26589 0.29545 0.32627 0.32875 0.33369 0.33410 0.33477 0.33549 0.33701 0.33941 0.34003 0.34032 0.34118 0.34518 0.34669 0.34740 0.34802 0.34869 0.34900 0.34954 0.35383 0.37244 0.38798 0.39171 0.40779 0.41148 0.41235 0.41819 0.41876 0.42222 0.43466 0.44252 0.44912 0.45787 0.46014 0.47171 0.48084 0.48737 0.49597 0.50703 0.59948 0.94560 1.25768 RFO step: Lambda=-1.06224701D-07. 1 2 3 0.00163013 0.00000147 0.00000000 0.00000122 0.00000008 0.00000008 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 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 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 3.07489 3.09511 4.07180 3.56700 2.66254 2.79569 2.26296 2.75739 2.67843 2.73410 2.70187 2.73571 2.70650 2.65321 2.65493 2.67001 2.06667 2.09637 2.08078 2.09065 2.66309 2.71329 2.64398 2.06546 2.06813 2.67029 2.06886 2.66524 2.06810 2.64115 2.07040 2.68291 2.68677 2.86686 2.69843 2.06923 2.07050 2.07120 2.06977 2.09059 2.08391 2.08881 2.10123 1.87864 1.89627 1.83324 1.87732 1.86414 1.93569 1.80481 2.07493 2.05295 2.15142 2.07733 2.08645 2.12165 2.07494 2.07804 2.08154 2.12350 2.05516 2.07174 2.15610 2.11673 2.09449 2.07196 2.02080 1.89707 1.86882 1.87733 1.90317 1.89361 2.09801 2.10011 2.08507 2.10591 2.07428 2.10293 2.10791 2.09212 2.08288 2.05325 2.10490 2.12446 2.05251 2.10603 2.12447 2.10476 2.07688 2.10147 2.07195 2.11090 2.10033 2.10192 2.08914 2.09206 2.11535 2.08107 2.08675 2.11709 2.07913 2.08697 2.09646 2.09445 2.09208 1.93639 1.94991 1.94181 1.87993 1.86802 1.88440 3.14035 3.13722 -1.75428 2.28599 2.26997 0.02705 0.27942 -1.96350 -2.70055 0.42129 -0.39977 2.72207 1.56068 -1.60066 1.29800 -1.90293 -2.89744 0.18481 1.24765 -0.86677 -2.90914 -0.90609 -3.02051 1.22031 -3.13713 0.02334 0.06121 -3.06151 -3.11232 0.03411 -0.03085 3.11558 -0.03971 3.11786 3.08352 -0.04210 -3.12718 0.02634 0.03317 -3.09650 -0.01263 3.13120 3.11259 -0.02676 0.01874 -3.13563 -3.10645 0.02237 3.12758 0.02176 0.00676 -3.09905 -3.12805 -0.00612 -0.00742 3.11450 -0.02211 -3.13809 3.11470 -0.00128 0.04415 -3.12292 -3.09966 0.01645 -0.00036 -3.13015 3.12912 -0.00068 0.00466 -3.13184 3.11005 -0.02645 -0.00332 3.13847 -3.12502 0.01676 0.01432 3.13440 -3.11432 0.00577 -0.01475 3.12173 3.12837 -0.01834 0.01407 -3.12772 -3.12904 0.01236 -1.99625 0.10181 2.20930 1.14688 -3.03824 -0.93075 -0.02391 3.13916 3.10586 -0.01425 -0.00004 -0.00007 0.00001 -0.00007 0.00002 0.00002 0.00011 0.00004 -0.00006 0.00003 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00002 0.00004 -0.00002 0.00003 -0.00001 0.00004 -0.00006 0.00002 -0.00002 0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00004 -0.00003 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 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0.00042 0.00044 0.00030 0.00029 0.00032 0.00023 0.00008 0.00017 0.00002 -0.00003 -0.00019 -0.00021 -0.00035 0.00016 0.00008 0.00011 0.00006 -0.00014 0.00009 0.00003 0.00003 -0.00006 0.00004 0.00010 0.00006 0.00000 -0.00007 0.00006 -0.00001 -0.00002 -0.00003 0.00003 -0.00006 0.00001 -0.00006 0.00001 -0.00006 0.00002 0.00004 0.00000 0.00000 0.00001 0.00001 -0.00007 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00012 0.00009 -0.00015 -0.00017 0.00020 0.00021 -0.00006 0.00032 0.00003 0.00008 -0.00015 0.00006 -0.00004 0.00012 -0.00007 -0.00004 0.00005 -0.00002 0.00027 -0.00015 -0.00012 -0.00004 0.00020 -0.00015 -0.00006 -0.00013 -0.00018 0.00003 0.00027 0.00008 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00004 0.00004 -0.00005 0.00001 0.00004 -0.00008 0.00004 0.00006 -0.00010 0.00004 -0.00001 -0.00003 0.00004 -0.00007 -0.00002 0.00009 0.00004 -0.00006 0.00002 0.00006 -0.00005 0.00000 0.00003 -0.00005 0.00002 -0.00001 -0.00001 0.00002 -0.00005 -0.00008 -0.00005 0.00008 0.00002 0.00010 0.00026 -0.00037 0.00126 0.00103 0.00146 0.00124 0.00122 0.00100 0.00088 0.00118 0.00076 0.00106 0.00075 0.00105 -0.00020 -0.00043 0.00022 -0.00002 0.00294 0.00304 0.00312 0.00273 0.00283 0.00291 0.00039 0.00023 0.00062 0.00046 -0.00038 -0.00045 -0.00062 -0.00069 -0.00017 -0.00022 -0.00001 -0.00006 0.00030 -0.00005 0.00013 -0.00021 -0.00030 -0.00009 -0.00025 -0.00003 0.00001 0.00005 -0.00004 0.00000 0.00034 0.00013 0.00002 -0.00019 -0.00038 -0.00024 -0.00005 0.00009 0.00015 0.00011 0.00021 0.00018 0.00032 0.00036 0.00011 0.00015 -0.00016 -0.00011 0.00019 0.00024 -0.00002 -0.00008 0.00019 0.00013 0.00009 0.00016 -0.00006 0.00002 -0.00003 0.00010 -0.00007 0.00006 0.00006 0.00011 -0.00003 0.00003 -0.00009 -0.00017 0.00000 -0.00008 0.00057 0.00058 0.00062 0.00049 0.00049 0.00053 0.00010 -0.00003 0.00006 -0.00007 3.07486 3.09493 4.07159 3.56665 2.66270 2.79577 2.26307 2.75745 2.67829 2.73419 2.70190 2.73574 2.70644 2.65326 2.65503 2.67006 2.06667 2.09631 2.08085 2.09064 2.66307 2.71327 2.64401 2.06540 2.06814 2.67024 2.06887 2.66518 2.06812 2.64118 2.07040 2.68292 2.68679 2.86687 2.69836 2.06923 2.07053 2.07122 2.06977 2.09058 2.08390 2.08880 2.10110 1.87872 1.89612 1.83307 1.87752 1.86435 1.93563 1.80513 2.07497 2.05303 2.15126 2.07739 2.08641 2.12177 2.07487 2.07800 2.08159 2.12348 2.05543 2.07159 2.15599 2.11669 2.09469 2.07180 2.02075 1.89694 1.86864 1.87736 1.90344 1.89369 2.09801 2.10010 2.08507 2.10591 2.07425 2.10296 2.10795 2.09207 2.08289 2.05329 2.10482 2.12451 2.05257 2.10593 2.12451 2.10475 2.07685 2.10152 2.07189 2.11088 2.10042 2.10196 2.08908 2.09208 2.11541 2.08101 2.08675 2.11712 2.07908 2.08699 2.09645 2.09444 2.09210 1.93634 1.94984 1.94176 1.88001 1.86804 1.88450 3.14061 3.13684 -1.75303 2.28702 2.27143 0.02829 0.28064 -1.96250 -2.69967 0.42247 -0.39902 2.72313 1.56143 -1.59961 1.29780 -1.90337 -2.89722 0.18480 1.25058 -0.86373 -2.90602 -0.90336 -3.01768 1.22322 -3.13673 0.02357 0.06183 -3.06105 -3.11270 0.03366 -0.03147 3.11489 -0.03988 3.11764 3.08351 -0.04216 -3.12688 0.02628 0.03331 -3.09672 -0.01292 3.13112 3.11235 -0.02680 0.01875 -3.13558 -3.10649 0.02236 3.12792 0.02189 0.00679 -3.09924 -3.12843 -0.00636 -0.00748 3.11459 -0.02196 -3.13798 3.11492 -0.00110 0.04447 -3.12256 -3.09955 0.01660 -0.00052 -3.13027 3.12931 -0.00044 0.00463 -3.13192 3.11023 -0.02631 -0.00323 3.13863 -3.12508 0.01678 0.01429 3.13451 -3.11439 0.00584 -0.01469 3.12184 3.12834 -0.01831 0.01398 -3.12788 -3.12904 0.01228 -1.99568 0.10239 2.20992 1.14737 -3.03774 -0.93021 -0.02380 3.13913 3.10592 -0.01433 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000017 0.006708 0.001630 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.899210e-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 1 1 1 1 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 18 19 19 20 21 22 23 23 23 2 3 4 9 6 11 24 7 10 8 13 12 17 15 16 14 25 26 27 28 14 24 19 29 30 20 31 21 32 22 33 20 21 23 22 34 35 36 37 38 39 40 1.6272 1.6379 2.1547 1.8876 1.409 1.4794 1.1975 1.4591 1.4174 1.4468 1.4298 1.4477 1.4322 1.404 1.4049 1.4129 1.0936 1.1094 1.1011 1.1063 1.4092 1.4358 1.3991 1.093 1.0944 1.4131 1.0948 1.4104 1.0944 1.3976 1.0956 1.4197 1.4218 1.5171 1.4279 1.095 1.0957 1.096 1.0953 1.1063 1.1028 1.1054 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 6 4 4 7 6 6 8 7 7 12 1 1 15 6 6 14 4 4 4 26 26 27 8 8 14 7 7 19 10 10 12 9 9 20 9 9 21 8 8 22 20 20 21 13 13 22 15 15 18 16 16 18 17 17 19 18 18 18 38 38 39 1 1 1 1 1 1 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 3 4 9 4 9 9 6 11 11 7 10 10 8 13 13 12 17 17 15 16 16 14 25 25 26 27 28 27 28 28 14 24 24 19 29 29 12 30 30 20 31 31 21 32 32 22 33 33 21 23 23 22 34 34 18 35 35 18 36 36 19 37 37 38 39 40 39 40 40 120.3915 107.638 108.6485 105.0371 107.5626 106.8076 110.9067 103.4077 118.885 117.6252 123.267 119.0223 119.5448 121.5615 118.8851 119.0627 119.2634 121.6674 117.752 118.7019 123.5357 121.2799 120.0053 118.7143 115.7836 108.6939 107.0755 107.5634 109.0436 108.4959 120.2072 120.3272 119.4655 120.66 118.8476 120.4889 120.7745 119.8695 119.3399 117.6425 120.602 121.7226 117.6003 120.6667 121.7231 120.5941 118.9963 120.4056 118.7141 120.9455 120.3403 120.4313 119.6988 119.8664 121.2008 119.2363 119.5622 121.3001 119.1253 119.5746 120.1181 120.0033 119.8672 110.9472 111.7219 111.2577 107.7123 107.0296 107.9681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A70 5 24 12 33 -1 179.9289 -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 2 2 3 3 9 9 2 2 3 3 4 4 1 1 11 11 1 1 1 6 6 6 4 4 10 10 4 4 7 7 6 6 13 13 6 6 8 8 7 7 17 17 7 7 12 12 1 1 16 16 1 1 15 15 6 6 25 25 8 8 24 24 7 7 29 29 9 9 31 31 9 9 32 32 8 8 33 33 21 21 23 23 20 20 23 23 20 20 20 21 21 21 13 13 34 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 4 4 4 4 4 4 9 9 9 9 9 9 6 6 6 6 11 11 11 11 11 11 7 7 7 7 10 10 10 10 8 8 8 8 13 13 13 13 12 12 12 12 17 17 17 17 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 21 21 21 21 23 23 23 23 23 23 22 22 22 6 11 6 11 6 11 15 16 15 16 15 16 7 10 7 10 26 27 28 26 27 28 8 13 8 13 14 25 14 25 12 17 12 17 19 29 19 29 14 24 14 24 22 33 22 33 20 31 20 31 21 32 21 32 12 30 12 30 10 30 10 30 22 34 22 34 18 35 18 35 18 36 18 36 19 37 19 37 15 35 15 35 16 36 16 36 38 39 40 38 39 40 17 37 17 -100.513 130.9774 130.0597 1.5501 16.0095 -112.5001 -154.7303 24.1382 -22.9054 155.9631 89.4206 -91.7109 74.3699 -109.0301 -166.0108 10.5891 71.4849 -49.6624 -166.6813 -51.915 -173.0623 69.9188 -179.7442 1.3373 3.5068 -175.4118 -178.3227 1.9546 -1.7678 178.5095 -2.2751 178.6403 176.6725 -2.4121 -179.174 1.5089 1.9005 -177.4166 -0.7234 179.4047 178.3384 -1.5335 1.0736 -179.6585 -177.9863 1.2815 179.197 1.2468 0.3876 -177.5626 -179.224 -0.3507 -0.4252 178.448 -1.2669 -179.7995 178.4593 -0.0733 2.5295 -178.9302 -177.5975 0.9428 -0.0207 -179.3446 179.2852 -0.0387 0.2668 -179.441 178.1926 -1.5152 -0.1901 179.821 -179.0506 0.9604 0.8203 179.5882 -178.4372 0.3307 -0.8448 178.862 179.2424 -1.0508 0.806 -179.2051 -179.2806 0.7083 -114.377 5.8333 126.5836 65.7116 -174.0781 -53.3278 -1.3699 179.8605 177.9528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.2804999999998 AuxInfo=1/0/N:23,11,22,19,17,13,20,21,14,15,16,10,24,18,12,9,8,7,6,5,4,2,3,1/E:(7,8)(10,11)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.1,22.1,23.1/rA:40SO1O1NN1C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CC2HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s6;s7;s1;s6;s4;s8;s7;s10s12;s9;s9;s8;;s13;s15s18;s16s18;s17s19;s18;s5s12;s10;s11;s11;s11;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.445261 0.000000 1.448118 2.501527 0.000000 1.746760 2.564404 2.535727 0.000000 7.854428 8.281208 8.963611 6.832221 0.000000 2.782886 3.448264 3.789209 1.426001 5.408340 0.000000 3.419863 3.548304 4.709567 2.479866 4.890076 1.447701 0.000000 4.707722 4.873583 5.985793 3.768060 3.540414 2.469272 1.421904 0.000000 1.715161 2.592760 2.601357 2.734632 7.151091 3.038061 3.502691 4.422796 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45.0822 5.1481 -4399.9351 -4204.5064 -1875.2606 -679.3301 -36.3514 -867.7377 264.9431 4.4285 261.8399 -1545.1285 -1028.3990 -873.6292 99.9887 47.4781 -183.7901 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.2804999999998 AuxInfo=1/0/N:11,22,19,17,13,14,10,24,12,8,7,6,5,4;23,20,21,15,16,18,9,2,3,1/E:;(2,3)(4,5)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.1,14.2;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:40S3O1O1N2N1C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CC2HHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s6;s7;s1;s6;s4;s8;s7;s10s12;s9;s9;s8;;s13;s15s18;s16s18;s17s19;s18;s5s12;s10;s11;s11;s11;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.627162 0.000000 1.637863 2.833161 0.000000 2.154703 3.068401 3.025980 0.000000 7.930776 8.563958 9.107955 6.911051 0.000000 2.965570 3.848053 4.051606 1.408957 5.502414 0.000000 3.531080 3.876894 4.957069 2.453738 4.962044 1.459147 0.000000 4.782032 5.152844 6.186172 3.777676 3.588318 2.510858 1.446822 0.000000 1.887573 2.859163 2.848032 3.249275 7.009506 3.269007 3.589190 4.376740 0.000000 3.968073 5.112452 4.732276 2.486957 4.903352 1.417363 2.478859 2.861299 3.895350 0.000000 2.882660 4.043151 2.926448 1.479413 7.756070 2.487490 3.800034 4.988222 4.073018 2.912161 0.000000 5.437422 6.146735 6.616104 4.278292 2.633313 2.870008 2.494787 1.447675 4.837252 2.453537 5.180235 0.000000 3.505203 3.218169 5.063303 2.861124 6.048231 2.521366 1.429770 2.477106 3.910406 3.796349 4.315996 3.794871 0.000000 5.103008 6.124723 5.995255 3.773417 3.546127 2.466738 2.859950 2.476819 4.640579 1.412906 4.319630 1.409246 4.288046 0.000000 2.828834 4.093794 3.102003 3.969886 7.221623 3.921208 4.533332 5.139303 1.404020 4.088462 4.393479 5.229262 5.130792 4.767558 0.000000 2.843225 3.151255 4.100489 4.008908 6.574207 3.732279 3.483921 3.996243 1.404929 4.455704 5.122119 4.670736 3.604006 4.882976 2.474792 0.000000 5.700373 5.725362 7.229600 4.937622 3.682504 3.815782 2.484027 1.432217 5.222860 4.293427 6.256812 2.514759 2.838073 3.794340 6.118194 4.490654 0.000000 4.687569 5.433961 5.402278 5.707482 6.503065 5.177120 5.184248 5.205716 2.800099 5.257420 6.485321 5.263282 5.756071 5.313769 2.467983 2.468640 5.749639 0.000000 4.676773 4.084631 6.287036 4.260005 6.082086 3.799651 2.458055 2.843141 4.833054 4.936125 5.713626 4.290003 1.399134 5.131446 6.098727 4.149095 2.448525 6.246124 0.000000 4.144159 5.231708 4.491889 5.173481 6.968589 4.837060 5.240242 5.500999 2.410174 4.788267 5.664819 5.421329 5.928024 5.101468 1.413059 2.836936 6.336272 1.419737 6.698404 0.000000 4.151169 4.538806 5.220853 5.200301 6.303124 4.684402 4.373299 4.463912 2.408124 5.099422 6.237508 4.889970 4.684197 5.206371 2.835153 1.410384 4.803638 1.421780 5.010811 2.444729 0.000000 5.656449 5.283928 7.271356 5.129295 5.042752 4.310445 2.851496 2.458086 5.414014 5.139012 6.557089 3.789335 2.453668 4.934265 6.533766 4.553963 1.397635 6.232808 1.427946 6.875256 5.056200 0.000000 6.204627 6.902120 6.869880 7.141175 6.702402 6.480397 6.394715 6.148611 4.317115 6.391326 7.897548 6.035761 7.016831 6.187806 3.859365 3.853995 6.524269 1.517077 7.342172 2.555835 2.549917 7.098976 0.000000 6.784733 7.447538 7.964310 5.713780 1.197506 4.305228 3.812898 2.501288 5.977465 3.758410 6.578834 1.435813 4.977869 2.457268 6.258772 5.638183 2.924824 5.827992 5.179318 6.176544 5.553727 4.322225 6.274969 0.000000 4.184542 5.524786 4.564461 2.747105 5.696699 2.180660 3.475825 3.954713 4.249887 1.093635 2.582369 3.432231 4.693212 2.162661 4.168575 5.073028 5.386899 5.669486 5.919282 4.943186 5.715555 6.211242 6.800452 4.618327 0.000000 3.181289 4.613675 2.927777 2.201607 7.669232 2.825346 4.256621 5.268237 3.971651 2.789077 1.109353 5.205567 4.997114 4.149785 3.928133 5.158574 6.621386 6.107892 6.383113 5.124082 6.105076 7.088719 7.449884 6.532409 2.135891 0.000000 2.844102 3.835939 2.491172 2.108391 8.789628 3.388108 4.559448 5.859058 4.368845 3.979641 1.101103 6.187584 4.798758 5.389993 4.729745 5.480235 7.043187 6.966631 6.172272 6.096287 6.685717 7.175578 8.427731 7.603561 3.643953 1.783339 0.000000 3.890175 4.880482 4.004634 2.091362 7.756674 2.814073 4.060376 5.147343 5.050606 3.053356 1.106324 5.253593 4.621138 4.358690 5.383083 5.993420 6.413782 7.358166 5.975176 6.585373 7.084406 6.761144 8.725927 6.605135 2.685409 1.804307 1.791446 0.000000 2.980931 2.471269 4.447095 2.497832 7.051628 2.735991 2.178726 3.463947 3.887102 4.140253 3.872556 4.668299 1.092992 4.919204 5.148293 3.830768 3.930891 6.137996 2.168869 6.140919 5.098566 3.447925 7.507413 5.942004 4.858705 4.690155 4.132048 4.237667 0.000000 5.966641 7.104904 6.683302 4.658962 3.507492 3.453130 3.954311 3.465788 5.407799 2.175827 4.958536 2.166821 5.382063 1.094407 5.289245 5.720942 4.677393 5.762141 6.198656 5.469249 5.881374 5.906256 6.462510 2.668307 2.483399 4.604863 6.043944 4.924201 5.996993 0.000000 2.932261 4.396476 2.635319 3.960559 7.855468 4.149848 5.046428 5.777584 2.175971 4.198164 4.004329 5.766181 5.680789 5.062833 1.094795 3.458086 6.886391 3.467530 6.789760 2.195944 3.929305 7.323830 4.750004 6.860413 3.997860 3.369050 4.238371 5.013370 5.557159 5.486532 0.000000 2.957203 2.711881 4.427473 4.022113 6.769879 3.820810 3.255775 3.862953 2.177139 4.798927 5.306364 4.837129 2.962942 5.239716 3.458198 1.094389 4.119911 3.467944 3.306700 3.930980 2.193187 3.870614 4.741801 5.825020 5.528250 5.561905 5.602905 6.103062 3.170953 6.188609 4.348113 0.000000 6.681844 6.767533 8.179282 5.909416 2.993274 4.692051 3.473077 2.184697 6.024197 4.925615 7.165145 2.737170 3.933603 4.138944 6.790642 5.228626 1.095608 6.120889 3.445817 6.819045 5.285795 2.168809 6.667361 2.564568 5.998761 7.443629 8.008993 7.280777 5.026331 4.837972 7.592837 4.953069 0.000000 5.094825 4.164674 6.672239 4.898915 7.110400 4.681029 3.448141 3.937879 5.431005 5.910412 6.323999 5.384398 2.162093 6.199102 6.775288 4.712900 3.436691 6.942483 1.094990 7.422297 5.626691 2.189817 8.046420 6.248051 6.845127 7.080821 6.627698 6.599093 2.496206 7.273933 7.453787 3.726308 4.346576 0.000000 4.998891 6.196337 5.075741 5.937098 7.422268 5.606311 6.144741 6.339047 3.405458 5.339797 6.221510 6.061383 6.932376 5.593693 2.170155 3.932550 7.229872 2.179692 7.740303 1.095664 3.439023 7.867732 2.762514 6.712169 5.322604 5.520474 6.652343 7.114903 7.138050 5.767411 2.524092 5.026503 7.636902 8.493384 0.000000 5.009961 5.135498 6.194110 5.977354 6.270227 5.368403 4.786597 4.665767 3.403484 5.826333 7.128176 5.191209 4.956894 5.758721 3.931170 2.166849 4.676987 2.181965 4.975868 3.439155 1.096031 4.825068 2.752226 5.657017 6.552138 7.074228 7.592374 7.919916 5.487457 6.443829 5.025212 2.519481 5.027318 5.519610 4.346682 0.000000 6.615194 6.091843 8.246004 6.196549 5.492824 5.405694 3.946730 3.451071 6.317625 6.208423 7.632731 4.675801 3.441302 5.910689 7.449726 5.323111 2.164247 6.911840 2.190063 7.694226 5.687757 1.095277 7.641549 4.967998 7.287635 8.179229 8.219008 7.825861 4.347956 6.832113 8.292182 4.576657 2.499842 2.518703 8.689610 5.266690 0.000000 6.676353 7.358904 7.486704 7.329489 5.842393 6.478548 6.265366 5.774195 4.817962 6.285316 8.152121 5.545097 6.979898 5.843492 4.475220 4.227192 6.046490 2.173807 7.199086 3.251490 2.907087 6.750438 1.106292 5.559306 6.786508 7.732417 8.794897 8.880620 7.611429 6.054181 5.385037 5.017293 6.026102 7.971379 3.477211 2.881913 7.236135 0.000000 6.693851 7.555962 7.131104 7.626531 7.243004 7.013237 7.116346 6.904231 4.839120 6.766679 8.207204 6.625989 7.837315 6.586520 4.075148 4.647265 7.410692 2.180809 8.277218 2.664714 3.470362 8.066665 1.102757 6.847313 7.019734 7.626154 8.725581 9.043595 8.276711 6.714668 4.778427 5.621239 7.541598 9.011580 2.410879 3.820714 8.658472 1.783893 0.000000 6.687092 7.175751 7.385250 7.821609 7.453304 7.232499 7.018844 6.799191 4.831349 7.292532 8.656058 6.849673 7.461852 7.122202 4.536469 4.181259 7.002288 2.176991 7.647126 3.324213 2.829422 7.413042 1.105351 7.067237 7.751597 8.278793 9.109131 9.524860 7.926858 7.468260 5.459228 4.937708 7.138499 8.238346 3.585999 2.729761 7.840497 1.778184 1.786036 0.000000 0.2674605 0.2064061 0.1669691 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= 271 271 271 272 272 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 16290 NPrTT= 83172 LenC2= 14505 LenP2D= 45618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.49D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 270 270 271 271 271 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1389.35543187376 -1389.25673338341 0.098698490354 -1389.74795078372 -0.491217400315 -1389.84895912378 -0.101008340061 -1389.98047621323 -0.131517089444 -1389.99682648915 -0.016350275928 -1389.99800268087 -0.001176191719 -1389.99856317034 -0.000560489470 -1389.99863247757 -0.000069307227 -1389.99863844208 -0.000005964513 -1389.99843789220 0.000200549879 -1389.99843790231 -0.000000010104 -1389.99843862369 -0.000000721384 -1389.99843920394 -0.000000580246 -1389.99843924468 -0.000000040745 -1389.99843924982 -0.000000005135 -1389.99843925026 -0.000000000443 -1389.99843925043 -0.000000000174 -1389.99843925037 0.000000000066 -1389.99843925 19 1.386134230832e+03 -7.680962555532e+03 2.691127817612e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188540. IVT= 257190 IEndB= 257190 NGot= 939524096 MDV= 165429437 LenX= 165429437 LenY= 165350596 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.82213696e-01 -6.16261781e-01 -2.76381065e-02 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 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.038530896 -0.104144620 -0.016045074 -0.070357229 0.105156956 0.134876270 0.119918579 0.077112181 -0.117250161 -0.041090169 -0.019485366 -0.039515765 -0.034950051 -0.079071194 0.017618188 0.001587708 0.012913758 0.012944113 0.003826402 0.008611979 -0.004973495 -0.005772596 -0.012260694 0.004296706 0.027281415 -0.053701854 0.027638197 0.000792732 -0.006928133 -0.007252559 0.005271444 0.009508604 0.000568234 -0.007367169 -0.003877951 0.011380753 0.011191951 0.013771855 -0.015358502 0.007076658 -0.000269992 -0.016254901 0.003289133 0.008054356 -0.017601123 -0.014781869 0.010016188 0.008314271 0.001074374 -0.014000460 -0.008437040 0.002921009 -0.004520765 0.001057685 -0.008856217 0.000068093 0.013067306 0.000928066 -0.001397863 0.001382340 0.000687260 -0.000669980 0.000183392 -0.003639683 0.009806808 0.013265681 0.005842008 -0.012296731 0.005787497 0.031759896 0.072101346 -0.015872257 0.002902289 0.001814156 -0.002191358 0.002449680 -0.000777047 -0.002615921 0.000580933 -0.003182955 -0.000224180 -0.000948077 -0.002011603 0.004911674 -0.001341265 -0.005255419 0.000317082 -0.000449698 -0.001953691 0.000414872 -0.000600347 0.001535852 0.000161752 0.001600699 0.000662772 -0.001444393 -0.001380866 -0.003046194 -0.000027153 -0.000439202 0.003551668 0.001073891 0.003143923 -0.001962946 -0.001649030 -0.001289495 -0.001100213 0.003593923 -0.002208079 -0.001546590 0.002581733 -0.002375159 -0.002131647 0.000842475 0.002022273 0.000263094 -0.002992318 0.000229634 0.000644236 0.003427197 0.134876270 0.029876572 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1390.08187305066 -1390.08196170245 -0.000088651795 -1390.08195175470 0.000009947750 -1390.08196244204 -0.000010687341 -1390.08190933952 0.000053102520 -1390.08190789689 0.000001442634 -1390.08190947716 -0.000001580274 -1390.08190981980 -0.000000342634 -1390.08191022321 -0.000000403416 -1390.08191024703 -0.000000023816 -1390.08191024798 -0.000000000955 -1390.08191024812 -0.000000000139 -1390.08191024821 -0.000000000088 -1390.08191024814 0.000000000073 -1390.08191024815 -0.000000000010 -1390.08191025 15 1.383998115055e+03 -7.557688535888e+03 2.631349835638e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188540. IVT= 257190 IEndB= 257190 NGot= 939524096 MDV= 165429437 LenX= 165429437 LenY= 165350596 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.286656 -18.779536 -18.778046 -14.049894 -14.025406 -9.972913 -9.969452 -9.964304 -9.957993 -9.948857 -9.948392 -9.944702 -9.943625 -9.942749 -9.942138 -9.936257 -9.936228 -9.935942 -9.934510 -9.926701 -9.925233 -9.923627 -9.918068 -9.912843 -7.878953 -5.899390 -5.897148 -5.895025 -0.973954 -0.888148 -0.868356 -0.847549 -0.816383 -0.812636 -0.771679 -0.740456 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1.602965 5.089168 5.116412 5.162458 7.405202 22.244607 22.279785 22.462477 22.508259 22.543136 22.553947 22.560693 22.566100 22.592254 22.600373 22.632160 22.635143 22.656035 22.679735 22.705631 22.712610 22.747136 22.756245 22.779276 31.487514 31.539613 41.404931 41.438781 191.647712 121.097735 29.118852 29.118689 22.047948 22.047945 15.954794 15.953200 15.953745 15.947033 15.956693 15.953024 15.954532 15.954043 15.954154 15.952835 15.953592 15.956458 15.954973 15.954725 15.955309 15.953986 15.955380 15.953465 15.955849 18.405407 17.466671 17.472786 17.477577 2.607183 2.855439 1.808669 2.161736 1.528277 1.620136 1.544493 1.678341 1.655653 1.623544 1.635045 1.665385 1.934479 1.566351 2.192492 1.547817 1.469630 1.475210 1.616877 1.609876 1.269778 1.443931 1.520873 1.295987 1.558695 1.373963 1.430017 1.584326 1.221438 1.558520 1.185042 1.983564 1.470950 1.677856 0.941003 1.371094 1.072699 1.319058 1.423998 1.245216 1.194901 1.182873 1.506885 1.191480 1.344855 1.467278 1.537615 1.144339 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2.868560 2.480791 2.106029 2.718004 2.743845 2.511762 2.278506 2.207186 2.180631 2.290492 2.277462 2.551571 2.536502 2.356280 2.362220 2.531756 2.478421 2.297445 2.311209 2.341396 2.612553 2.631778 3.499102 3.084763 2.716010 2.855007 2.939987 2.651247 2.911851 2.938201 2.912114 2.931753 2.950994 3.103960 3.019490 2.979439 2.865914 3.005146 3.079928 2.839630 2.767640 3.019463 2.995002 2.648583 2.815557 2.733069 2.625696 2.727044 2.916554 2.829058 3.036070 2.847012 2.884324 2.948714 2.838397 2.845197 3.243131 2.967587 3.747656 3.801219 3.260119 3.693348 3.302707 3.351251 4.662000 13.885217 13.809361 13.874553 29.751965 57.412408 57.406459 57.407966 57.411491 57.401241 57.401218 57.410036 57.401698 57.405441 57.408826 57.387973 57.406418 57.400567 57.396595 57.401294 57.401217 57.390031 57.383657 57.377493 80.058787 80.065758 105.856800 105.851966 495.405200 1.383998115055D+03 PT10400.100S 2018-04-21T03:53:13.000+02:00 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 S O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 1.119849 -0.528005 -0.543121 -0.531785 -0.003493 0.346930 0.224352 0.224694 -0.126167 -0.369640 -0.607983 0.276703 -0.350336 -0.464329 -0.252385 -0.201766 -0.390641 0.489513 -0.276751 -0.412517 -0.356280 -0.244065 -0.815812 -0.293117 0.244011 0.226667 0.265181 0.247463 0.317116 0.258975 0.272776 0.288781 0.262140 0.245726 0.251412 0.251757 0.238558 0.244542 0.231723 0.239324 0.00000 -9.97291 -9.96945 -9.96430 -9.95799 -9.94886 -9.94839 -9.94470 -9.94362 -9.94275 -9.94214 -9.93626 -9.93623 -9.93594 -9.93451 -9.92670 -9.92523 -9.92363 -9.91807 -9.91284 -7.87895 -5.89939 -5.89715 -5.89503 -0.97395 -0.88815 -0.86836 -0.84755 -0.81638 -0.81264 -0.77168 -0.74046 -0.72674 -0.70988 -0.70028 -0.67994 -0.67075 -0.64252 -0.61653 -0.58582 -0.58305 -0.57943 -0.56289 -0.54618 -0.50785 -0.49619 -0.47839 -0.47606 -0.45959 -0.44996 -0.44429 -0.43369 -0.42876 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5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|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 0.74111 1.22725 0.97925 1.00390 1.15105 0.61210 1.79698 1.79649 1.79625 0.20979 0.20940 0.20909 0.69095 0.69072 0.69064 0.47184 0.43478 0.37015 1.13287 0.85889 0.98227 1.01888 1.16148 1.11389 0.97965 0.45946 0.43276 0.36715 1.13287 0.85889 0.98187 1.01783 1.00283 1.20274 1.04698 0.38505 0.48765 0.39686 1.15986 0.83022 0.86656 0.87158 0.89759 1.04250 0.91959 0.32498 0.21539 0.11800 1.16044 0.82961 0.95154 0.77580 0.84734 1.02839 0.82598 0.22380 0.16904 0.21424 1.17439 0.81384 0.76317 0.38926 0.80808 0.85214 0.90723 0.14591 -0.02453 0.04296 1.17434 0.81371 0.75107 0.47611 0.80224 0.91595 0.88805 0.12268 -0.20114 -0.01081 1.17435 0.81370 0.75220 0.49987 0.81056 0.89969 0.89237 0.13314 -0.19799 -0.03206 1.17445 0.81386 0.74740 0.59786 0.86625 0.80275 0.90027 0.13529 0.03158 0.01642 1.17434 0.81400 0.74975 0.55699 0.80497 0.89975 0.92063 0.22447 0.01451 0.16938 1.17424 0.81431 0.73455 0.71588 0.94355 0.96277 0.78639 0.21322 0.23280 0.09454 1.17428 0.81389 0.75205 0.42721 0.84644 0.86964 0.91483 0.15662 -0.13551 -0.09635 1.17437 0.81394 0.75477 0.56206 0.78432 0.95227 0.87923 0.18704 0.16905 0.09685 1.17439 0.81395 0.75258 0.59458 0.78324 0.93372 0.89142 0.19854 0.19268 0.11328 1.17439 0.81403 0.75536 0.54584 0.82577 0.86978 0.91676 0.10507 0.03735 0.20966 1.17439 0.81399 0.75771 0.53540 0.85014 0.88316 0.87966 0.19234 0.07016 0.05561 1.17436 0.81397 0.75135 0.57231 0.79381 0.94742 0.87652 0.20131 0.16366 0.09079 1.17447 0.81403 0.76351 0.39004 0.81799 0.86152 0.87801 0.00202 -0.03754 -0.11965 1.17441 0.81411 0.75512 0.54546 0.78444 0.92426 0.89544 0.18208 0.07520 0.10898 1.17441 0.81405 0.75392 0.55514 0.85027 0.87094 0.88618 0.22760 0.15687 0.10673 1.17439 0.81404 0.75246 0.56436 0.83457 0.86824 0.90830 0.13000 0.09350 0.20556 1.17442 0.81410 0.75579 0.54242 0.78805 0.91028 0.90387 0.22121 -0.02915 0.16212 1.17418 0.81433 0.72325 0.73549 0.92364 0.88428 0.92852 0.22434 0.16163 0.22861 1.17458 0.81356 0.78443 0.33628 0.80506 0.93169 0.79519 0.21585 0.15569 0.26499 0.51464 0.24417 0.51052 0.27475 0.50626 0.21548 0.50433 0.24357 0.50752 0.18040 0.51321 0.22874 0.50766 0.21084 0.50713 0.20040 0.51299 0.22597 0.51473 0.24146 0.51443 0.23985 0.51360 0.24070 0.51495 0.24813 0.50560 0.25029 0.51059 0.26035 0.50682 0.25569 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 S O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.918258 -0.507295 -0.513555 -0.246267 -0.026188 0.127548 0.267783 0.254168 -0.086119 -0.328780 -0.672248 0.276901 -0.373906 -0.448361 -0.254010 -0.212559 -0.385498 0.455594 -0.259490 -0.396098 -0.345406 -0.243109 -0.798276 -0.277336 0.241185 0.214738 0.278265 0.252099 0.312079 0.258052 0.281500 0.292469 0.261044 0.243810 0.245724 0.245699 0.236917 0.244115 0.229056 0.237498 0.00000 6.80815782e-01 -9.55570766e-01 -4.83622865e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7305 -2.4288 -0.1229 2.9848 -147.0743 -181.4554 -126.7257 -27.8245 -1.8285 -1.1473 4.6775 -29.7036 25.0261 -27.8245 -1.8285 -1.1473 -115.3820 -42.4922 83.4950 -26.1672 -55.1543 65.2521 -62.1468 -30.5089 42.2794 2.4326 -4255.6216 -4615.6759 -1988.8901 -622.2143 -40.0369 -830.4572 315.2458 -12.0888 290.4593 -1524.9883 -1031.3088 -948.2117 127.3870 44.9841 -176.0108 0 -1390.0819102 3.065E-9 2.964E-5 3.4776197,-22.0838853,18.6062656,-20.6868186,-1.3594364,-0.8530177 C01 [X(C19H16N2O2S1)] 0.6808158 -0.9555708 -0.0483623 @ 0.000052417 -0.000049568 0.000033932 0.000016081 -0.000020756 -0.000025854 -0.000061293 -0.000018586 0.000026148 0.000025253 0.000031325 -0.000028194 -0.000014221 -0.000107751 0.000027851 0.000008701 -0.000090078 -0.000001890 -0.000004311 0.000036868 -0.000009593 -0.000032766 -0.000027942 0.000051179 -0.000012472 0.000099735 -0.000055439 0.000015699 0.000075572 0.000014441 0.000002811 -0.000026878 -0.000078608 0.000027653 -0.000016230 -0.000015542 -0.000026686 0.000020169 0.000007601 0.000001055 -0.000005050 0.000017053 0.000039058 -0.000035525 0.000029384 0.000002785 -0.000037578 0.000030155 0.000014075 -0.000013085 -0.000029110 0.000000730 -0.000001882 0.000012941 -0.000003577 -0.000044258 0.000019580 -0.000027166 0.000020419 0.000000375 -0.000001600 0.000025761 -0.000022465 0.000001326 0.000048671 -0.000005515 0.000019939 -0.000022312 0.000005432 0.000006883 0.000126854 -0.000020868 -0.000010525 -0.000009041 -0.000010434 -0.000013350 0.000003766 0.000020953 0.000008060 0.000005502 0.000013402 -0.000013499 0.000006246 0.000010679 0.000002683 -0.000019201 -0.000000972 -0.000001151 -0.000003263 0.000000664 -0.000007424 0.000003282 -0.000002030 -0.000005483 0.000008798 -0.000004299 0.000002553 0.000000607 0.000002479 0.000000067 0.000001625 -0.000005048 0.000003326 -0.000000145 -0.000004655 -0.000006419 0.000001909 0.000001913 0.000002267 -0.000003667 -0.000001538 -0.000000283 0.000011922 -0.000001604 -0.000002639 0.000014106 -0.000001146 -0.000008561 0.000009659 -0.000001357 320.2804999999998 AuxInfo=1/0/N:11,22,19,17,13,14,10,24,12,8,7,6,5,4;23,20,21,15,16,18,9,2,3,1/E:;(2,3)(4,5)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.1,14.2;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:40S3O1O1N2N1C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CC2HHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s6;s7;s1;s6;s4;s8;s7;s10s12;s9;s9;s8;;s13;s15s18;s16s18;s17s19;s18;s5s12;s10;s11;s11;s11;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000297974 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C19H16N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.2804999999998 0 1 AuxInfo=1/0/N:11,22,19,17,13,14,10,24,12,8,7,6,5,4;23,20,21,15,16,18,9,2,3,1/E:;(2,3)(4,5)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.1,14.2;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:40S3O1O1N2N1C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CC2HHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s6;s7;s1;s6;s4;s8;s7;s10s12;s9;s9;s8;;s13;s15s18;s16s18;s17s19;s18;s5s12;s10;s11;s11;s11;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14489.inp" -scrdir="/scratch/" chk=000297974-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 000297974 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000227 0.000062 0.107186 0.027410 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.177814e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2152.2586378868 280 652 280 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 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 0 320.2804999999998 AuxInfo=1/0/N:11,22,19,17,13,14,10,24,12,8,7,6,5,4;23,20,21,15,16,18,9,2,3,1/E:;(2,3)(4,5)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.1,14.2;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:40S3O1O1N2N1C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CC2HHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s6;s7;s1;s6;s4;s8;s7;s10s12;s9;s9;s8;;s13;s15s18;s16s18;s17s19;s18;s5s12;s10;s11;s11;s11;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.627162 0.000000 1.637863 2.833161 0.000000 2.154704 3.068401 3.025980 0.000000 7.930777 8.563958 9.107956 6.911052 0.000000 2.965570 3.848053 4.051606 1.408958 5.502415 0.000000 3.531081 3.876894 4.957069 2.453739 4.962044 1.459147 0.000000 4.782033 5.152844 6.186172 3.777677 3.588319 2.510859 1.446822 0.000000 1.887573 2.859163 2.848032 3.249276 7.009507 3.269008 3.589190 4.376740 0.000000 3.968074 5.112452 4.732276 2.486958 4.903352 1.417363 2.478859 2.861298 3.895351 0.000000 2.882660 4.043151 2.926448 1.479413 7.756070 2.487489 3.800034 4.988221 4.073018 2.912161 0.000000 5.437422 6.146735 6.616104 4.278292 2.633313 2.870008 2.494787 1.447675 4.837253 2.453537 5.180235 0.000000 3.505204 3.218170 5.063304 2.861124 6.048231 2.521366 1.429770 2.477106 3.910406 3.796349 4.315995 3.794871 0.000000 5.103009 6.124723 5.995255 3.773418 3.546127 2.466739 2.859950 2.476819 4.640580 1.412906 4.319631 1.409246 4.288045 0.000000 2.828834 4.093793 3.102002 3.969886 7.221624 3.921208 4.533332 5.139303 1.404020 4.088462 4.393479 5.229262 5.130792 4.767558 0.000000 2.843225 3.151254 4.100489 4.008908 6.574207 3.732279 3.483921 3.996243 1.404930 4.455704 5.122119 4.670736 3.604006 4.882976 2.474792 0.000000 5.700374 5.725362 7.229600 4.937623 3.682504 3.815783 2.484027 1.432217 5.222861 4.293427 6.256812 2.514759 2.838073 3.794340 6.118194 4.490654 0.000000 4.687570 5.433960 5.402277 5.707482 6.503065 5.177120 5.184247 5.205716 2.800098 5.257419 6.485320 5.263282 5.756070 5.313769 2.467983 2.468640 5.749639 0.000000 4.676774 4.084631 6.287036 4.260006 6.082086 3.799651 2.458055 2.843141 4.833054 4.936125 5.713626 4.290003 1.399134 5.131445 6.098727 4.149095 2.448525 6.246123 0.000000 4.144159 5.231707 4.491888 5.173481 6.968589 4.837060 5.240241 5.500998 2.410174 4.788266 5.664818 5.421328 5.928024 5.101468 1.413059 2.836936 6.336272 1.419737 6.698403 0.000000 4.151170 4.538806 5.220853 5.200302 6.303124 4.684403 4.373299 4.463911 2.408125 5.099422 6.237509 4.889970 4.684197 5.206371 2.835154 1.410385 4.803638 1.421779 5.010810 2.444729 0.000000 5.656450 5.283928 7.271357 5.129296 5.042751 4.310445 2.851496 2.458086 5.414015 5.139011 6.557089 3.789334 2.453668 4.934265 6.533765 4.553963 1.397635 6.232808 1.427946 6.875256 5.056200 0.000000 6.204628 6.902120 6.869880 7.141176 6.702402 6.480398 6.394715 6.148611 4.317115 6.391326 7.897549 6.035761 7.016831 6.187806 3.859366 3.853995 6.524269 1.517077 7.342172 2.555836 2.549917 7.098975 0.000000 6.784733 7.447538 7.964310 5.713780 1.197507 4.305228 3.812898 2.501289 5.977466 3.758409 6.578834 1.435813 4.977869 2.457267 6.258772 5.638183 2.924824 5.827991 5.179318 6.176543 5.553727 4.322225 6.274969 0.000000 4.184542 5.524786 4.564460 2.747105 5.696700 2.180660 3.475825 3.954713 4.249887 1.093635 2.582369 3.432231 4.693211 2.162661 4.168575 5.073028 5.386899 5.669485 5.919282 4.943185 5.715555 6.211241 6.800452 4.618326 0.000000 3.181289 4.613676 2.927777 2.201607 7.669232 2.825346 4.256621 5.268237 3.971651 2.789077 1.109353 5.205567 4.997114 4.149785 3.928134 5.158574 6.621386 6.107892 6.383113 5.124082 6.105077 7.088719 7.449884 6.532408 2.135890 0.000000 2.844101 3.835939 2.491172 2.108391 8.789629 3.388108 4.559449 5.859058 4.368845 3.979642 1.101104 6.187585 4.798758 5.389994 4.729745 5.480235 7.043187 6.966631 6.172273 6.096286 6.685717 7.175579 8.427731 7.603561 3.643954 1.783339 0.000000 3.890175 4.880482 4.004634 2.091362 7.756674 2.814072 4.060376 5.147343 5.050606 3.053356 1.106323 5.253593 4.621138 4.358690 5.383083 5.993420 6.413782 7.358165 5.975176 6.585372 7.084406 6.761144 8.725927 6.605135 2.685409 1.804307 1.791447 0.000000 2.980931 2.471268 4.447095 2.497832 7.051628 2.735991 2.178727 3.463947 3.887102 4.140253 3.872556 4.668299 1.092993 4.919204 5.148292 3.830768 3.930891 6.137996 2.168870 6.140919 5.098566 3.447926 7.507412 5.942004 4.858705 4.690155 4.132048 4.237667 0.000000 5.966642 7.104904 6.683302 4.658963 3.507493 3.453130 3.954311 3.465789 5.407800 2.175827 4.958536 2.166822 5.382063 1.094408 5.289246 5.720943 4.677393 5.762142 6.198657 5.469248 5.881374 5.906257 6.462510 2.668307 2.483399 4.604863 6.043944 4.924201 5.996994 0.000000 2.932260 4.396475 2.635318 3.960559 7.855468 4.149848 5.046428 5.777583 2.175970 4.198163 4.004329 5.766181 5.680788 5.062833 1.094794 3.458086 6.886391 3.467529 6.789760 2.195943 3.929305 7.323830 4.750005 6.860413 3.997859 3.369050 4.238370 5.013370 5.557158 5.486532 0.000000 2.957203 2.711881 4.427473 4.022113 6.769880 3.820811 3.255775 3.862953 2.177139 4.798926 5.306364 4.837129 2.962942 5.239716 3.458198 1.094389 4.119912 3.467944 3.306700 3.930980 2.193188 3.870615 4.741801 5.825020 5.528249 5.561905 5.602905 6.103062 3.170952 6.188610 4.348112 0.000000 6.681844 6.767533 8.179282 5.909416 2.993274 4.692051 3.473077 2.184696 6.024198 4.925614 7.165145 2.737170 3.933603 4.138944 6.790642 5.228626 1.095607 6.120889 3.445816 6.819045 5.285795 2.168808 6.667361 2.564569 5.998760 7.443629 8.008993 7.280777 5.026331 4.837972 7.592837 4.953069 0.000000 5.094825 4.164674 6.672239 4.898915 7.110400 4.681029 3.448141 3.937878 5.431005 5.910412 6.323998 5.384398 2.162093 6.199101 6.775287 4.712899 3.436691 6.942483 1.094990 7.422296 5.626691 2.189818 8.046420 6.248051 6.845127 7.080821 6.627698 6.599093 2.496206 7.273934 7.453786 3.726308 4.346576 0.000000 4.998892 6.196337 5.075741 5.937099 7.422269 5.606311 6.144741 6.339047 3.405458 5.339797 6.221510 6.061383 6.932376 5.593694 2.170155 3.932550 7.229872 2.179692 7.740303 1.095664 3.439023 7.867732 2.762514 6.712169 5.322603 5.520475 6.652343 7.114903 7.138050 5.767411 2.524093 5.026503 7.636902 8.493383 0.000000 5.009962 5.135497 6.194109 5.977354 6.270227 5.368403 4.786597 4.665766 3.403484 5.826332 7.128176 5.191208 4.956894 5.758720 3.931169 2.166849 4.676987 2.181965 4.975867 3.439155 1.096030 4.825068 2.752226 5.657017 6.552137 7.074228 7.592374 7.919916 5.487457 6.443829 5.025211 2.519480 5.027318 5.519610 4.346682 0.000000 6.615194 6.091842 8.246004 6.196549 5.492824 5.405694 3.946729 3.451071 6.317625 6.208423 7.632731 4.675800 3.441301 5.910689 7.449726 5.323111 2.164247 6.911840 2.190062 7.694225 5.687756 1.095277 7.641548 4.967999 7.287634 8.179229 8.219008 7.825861 4.347956 6.832114 8.292181 4.576656 2.499842 2.518703 8.689610 5.266689 0.000000 6.676354 7.358903 7.486704 7.329490 5.842392 6.478549 6.265366 5.774195 4.817962 6.285316 8.152121 5.545096 6.979898 5.843492 4.475221 4.227193 6.046489 2.173807 7.199086 3.251490 2.907087 6.750437 1.106292 5.559306 6.786507 7.732418 8.794897 8.880621 7.611428 6.054181 5.385037 5.017293 6.026101 7.971378 3.477212 2.881913 7.236134 0.000000 6.693852 7.555961 7.131103 7.626532 7.243004 7.013238 7.116346 6.904231 4.839121 6.766679 8.207204 6.625989 7.837315 6.586521 4.075148 4.647266 7.410692 2.180810 8.277218 2.664714 3.470362 8.066665 1.102757 6.847313 7.019733 7.626154 8.725581 9.043595 8.276711 6.714668 4.778427 5.621239 7.541598 9.011580 2.410879 3.820714 8.658472 1.783894 0.000000 6.687093 7.175751 7.385250 7.821610 7.453304 7.232500 7.018844 6.799191 4.831349 7.292532 8.656059 6.849673 7.461853 7.122202 4.536469 4.181260 7.002288 2.176991 7.647126 3.324213 2.829422 7.413042 1.105350 7.067237 7.751597 8.278793 9.109131 9.524861 7.926858 7.468261 5.459228 4.937708 7.138499 8.238346 3.585999 2.729762 7.840497 1.778184 1.786036 0.000000 C19H16N2O2S 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 0 320.2804999999998 AuxInfo=1/0/N:11,22,19,17,13,14,10,24,12,8,7,6,5,4;23,20,21,15,16,18,9,2,3,1/E:;(2,3)(4,5)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.1,14.2;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:40S3O1O1N2N1C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CC2HHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s6;s7;s1;s6;s4;s8;s7;s10s12;s9;s9;s8;;s13;s15s18;s16s18;s17s19;s18;s5s12;s10;s11;s11;s11;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2674605 0.2064061 0.1669691 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= 16290 NPrTT= 83172 LenC2= 14505 LenP2D= 45618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.49D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 269 269 270 270 270 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1389.39439287659 -1389.55116336666 -0.156770490073 -1387.66014147274 1.891021893926 -1389.64682611885 -1.986684646115 -1389.68336362943 -0.036537510579 -1389.87294141748 -0.189577788050 -1389.72794781020 0.144993607282 -1390.01603759782 -0.288089787618 -1390.06540564323 -0.049368045415 -1390.07756122083 -0.012155577601 -1390.08137635014 -0.003815129305 -1390.08166774616 -0.000291396021 -1390.08174856309 -0.000080816931 -1390.08176481752 -0.000016254431 -1390.08176902790 -0.000004210382 -1390.08192432225 -0.000155294345 -1390.08191914819 0.000005174061 -1390.08192559118 -0.000006442992 -1390.08192549870 0.000000092478 -1390.08192584250 -0.000000343796 -1390.08192589538 -0.000000052884 -1390.08192590261 -0.000000007223 -1390.08192590291 -0.000000000302 -1390.08192590306 -0.000000000154 -1390.08192590312 -0.000000000058 -1390.08192590 25 1.383997798600e+03 -7.557687423776e+03 2.631349061386e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189000. IVT= 257650 IEndB= 257650 NGot= 939524096 MDV= 165428977 LenX= 165428977 LenY= 165350136 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= 39340 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784943272. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 2.93D+03 4.79D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 9.34D+02 4.43D+00. 120 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 6.43D+00 3.26D-01. 120 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 6.48D-03 8.10D-03. 100 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 1.20D-06 8.16D-05. 13 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 1.22D-10 1.01D-06. 3 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 2.22D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 596 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.876 38.598 235.805 7.661 -14.246 252.084 1016.145 176.927 457.631 -31.001 -70.103 665.785 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5468.700S 2018-04-21T04:16:10.000+02:00 -88.28666 -18.77954 -18.77805 -14.04989 -14.02541 -9.97293 -9.96946 -9.96432 -9.95800 -9.94885 -9.94840 -9.94470 -9.94365 -9.94276 -9.94215 -9.93629 -9.93623 -9.93593 -9.93450 -9.92672 -9.92524 -9.92364 -9.91808 -9.91284 -7.87895 -5.89939 -5.89715 -5.89502 -0.97395 -0.88815 -0.86836 -0.84755 -0.81637 -0.81265 -0.77170 -0.74046 -0.72674 -0.70989 -0.70028 -0.67994 -0.67074 -0.64253 -0.61653 -0.58583 -0.58306 -0.57944 -0.56289 -0.54618 -0.50786 -0.49618 -0.47839 -0.47607 -0.45959 -0.44996 -0.44429 -0.43369 -0.42876 -0.41131 -0.40876 -0.40418 -0.40221 -0.39925 -0.39627 -0.38576 -0.38320 -0.38027 -0.37539 -0.36899 -0.36286 -0.34540 -0.34307 -0.33696 -0.33017 -0.32774 -0.32202 -0.31868 -0.30918 -0.30286 -0.28092 -0.26531 -0.26135 -0.26026 -0.25198 -0.25022 -0.24840 -0.24600 -0.23290 -0.20254 -0.14829 -0.09300 -0.08283 -0.07239 -0.06297 -0.04851 -0.03407 -0.02429 -0.01002 0.00165 0.02015 0.04880 0.06737 0.06995 0.07426 0.08031 0.09126 0.09358 0.09927 0.10931 0.11425 0.12273 0.12613 0.12975 0.13489 0.13708 0.14243 0.14925 0.15354 0.15991 0.16183 0.16438 0.16982 0.18028 0.18477 0.19359 0.19825 0.20606 0.21537 0.21939 0.22437 0.23683 0.23949 0.24949 0.25282 0.25556 0.26151 0.26504 0.27136 0.27290 0.28408 0.29311 0.29560 0.29985 0.31106 0.31397 0.31793 0.31858 0.32551 0.32705 0.33133 0.33836 0.34301 0.34800 0.34899 0.36015 0.36169 0.37022 0.37086 0.37369 0.37787 0.38193 0.39034 0.39193 0.39574 0.40074 0.40326 0.40885 0.41937 0.42439 0.43223 0.44587 0.45157 0.45811 0.46437 0.47047 0.47344 0.48019 0.49192 0.49686 0.51265 0.52138 0.54242 0.55899 0.56905 0.57010 0.57943 0.58517 0.59472 0.60096 0.60577 0.60999 0.61814 0.62186 0.63092 0.63447 0.63982 0.64972 0.66353 0.67925 0.70615 0.71029 0.72218 0.73438 0.75413 0.76156 0.77706 0.78279 0.79001 0.81277 0.81982 0.84063 0.84379 0.86293 0.86675 0.88231 0.89056 0.91589 0.93057 0.94920 0.95718 0.96968 0.97551 0.98015 0.98845 1.00307 1.01738 1.02779 1.04280 1.05225 1.05645 1.06820 1.08023 1.08889 1.10249 1.14197 1.15893 1.16858 1.18646 1.20638 1.22283 1.22978 1.24447 1.27941 1.28871 1.31745 1.33572 1.37815 1.41560 1.43815 1.45390 1.46505 1.50655 1.60297 5.08916 5.11642 5.16247 7.40521 22.24459 22.27979 22.46246 22.50826 22.54314 22.55395 22.56068 22.56609 22.59225 22.60036 22.63216 22.63513 22.65602 22.67974 22.70561 22.71260 22.74712 22.75625 22.77926 31.48751 31.53961 41.40493 41.43878 191.64771 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 S O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.918398 -0.507338 -0.513524 -0.246302 -0.026184 0.127740 0.267692 0.254357 -0.086058 -0.328969 -0.672250 0.276729 -0.373676 -0.448379 -0.254087 -0.212604 -0.385714 0.455589 -0.259480 -0.396188 -0.345232 -0.243104 -0.798327 -0.277293 0.241210 0.214722 0.278259 0.252114 0.311981 0.258075 0.281445 0.292453 0.261089 0.243829 0.245756 0.245678 0.236909 0.244122 0.229057 0.237505 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 S O O N N C C C C C C C C C C C C C C C C C C C 0.918398 -0.507338 -0.513524 -0.246302 -0.026184 0.127740 0.267692 0.254357 -0.086058 -0.087759 0.072846 0.276729 -0.061695 -0.190304 0.027358 0.079849 -0.124625 0.455589 -0.015652 -0.150432 -0.099554 -0.006196 -0.087642 -0.277293 0.00000 1.35610530e-01 1.06748792e+00 -4.70894474e-01 3.39875777e+02 3.85980168e+01 2.35804901e+02 7.66071081e+00 -1.42463451e+01 2.52083783e+02 -11.7240 -9.5329 0.0006 0.0013 0.0014 3.3572 11.4528 16.2957 20.0889 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.3487 15.9306 19.8686 43.4164 53.6636 60.6539 94.1378 120.9794 125.7502 128.2231 143.2321 153.6955 165.5628 186.3618 193.9009 205.0288 220.2053 265.0269 282.9487 294.9434 329.1345 343.5693 377.3120 383.4482 400.6539 407.4795 417.1496 435.2777 443.9716 462.8349 480.7742 500.0378 504.0465 572.5388 580.0154 614.0510 620.4674 637.8287 663.2113 677.1454 696.3186 703.9282 776.0297 785.7269 787.5728 801.0701 806.3159 824.6671 840.5460 846.5151 894.1379 926.7845 939.4148 960.2927 961.7747 976.5401 980.3681 985.7018 994.2316 1002.8185 1017.2940 1037.1873 1047.4270 1049.8179 1065.8222 1097.3189 1121.8693 1123.2018 1156.2518 1180.3016 1187.3338 1195.0521 1219.3216 1240.8512 1249.3494 1287.7547 1298.8464 1349.3053 1378.8579 1379.4514 1391.4574 1400.1750 1411.0846 1414.8079 1436.5614 1440.4605 1447.3080 1469.3460 1471.8842 1474.6959 1482.6666 1513.0858 1547.0790 1576.2509 1590.5623 1592.7945 1619.4068 2161.2502 2950.5769 2983.3807 3046.1619 3063.2246 3093.8005 3105.6825 3133.2226 3136.7327 3138.8804 3145.8567 3150.2575 3161.2128 3162.1463 3164.8716 3170.5142 3177.8927 1.2949 2.8608 4.9871 4.3236 6.0557 5.1298 5.5473 4.4454 8.5217 5.1421 6.0951 3.0405 2.4576 4.3530 2.2545 4.9734 7.7434 4.2074 5.2603 5.0471 4.0441 3.9559 4.1954 7.8643 7.1955 2.8752 5.6617 6.1087 4.2501 3.6960 6.1071 5.5297 3.1672 6.1242 6.0232 5.5781 6.9581 2.9577 3.8900 6.7661 5.5230 3.3174 5.0409 2.0456 2.3223 11.9640 3.0282 1.3401 1.4977 1.2718 1.7661 11.2226 5.1039 1.3436 1.4151 1.3910 1.4364 2.3521 2.0917 1.3506 5.2008 2.4430 2.4186 1.5927 1.4097 2.9195 1.2975 1.5129 1.6077 1.0855 1.1336 1.4638 3.0503 1.9766 3.5505 1.9310 1.2637 4.6578 2.2955 4.0322 3.2164 1.2964 8.8634 1.1526 2.2478 1.1189 2.3604 1.0470 2.2900 1.1157 1.0917 3.6916 5.1966 7.0784 6.7098 5.9943 6.1505 12.6338 1.0406 1.0377 1.0941 1.0972 1.0991 1.0972 1.0862 1.0893 1.0890 1.0911 1.0881 1.0958 1.0965 1.0967 1.0959 1.0974 0.0001 0.0004 0.0012 0.0048 0.0103 0.0111 0.0290 0.0383 0.0794 0.0498 0.0737 0.0423 0.0397 0.0891 0.0499 0.1232 0.2212 0.1741 0.2481 0.2587 0.2581 0.2751 0.3519 0.6813 0.6805 0.2813 0.5805 0.6819 0.4936 0.4665 0.8317 0.8146 0.4741 1.1828 1.1939 1.2392 1.5783 0.7089 1.0081 1.8279 1.5778 0.9685 1.7886 0.7441 0.8487 4.5234 1.1600 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