Gaussian 09 GINC-KIMIK2028 CBGUSER 000227690 EM64L-G09RevD.01 7-Jan-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 374.46199999999976 0 1 AuxInfo=1/0/N:9,10,23,24,21,22,19,20,17,18,8,15,16,13,14,11,12,6,7,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:39SSSSNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s2;;;s5;s8;s8;s1s3s6;s2s4s7;s3;s4;s6s13;s7s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s8;s9;s9;s9;s10;s10;s10;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20554.inp" -scrdir="/scratch/" chk=000227690.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 000227690 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 32 32 32 32 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 31.9720718 31.9720718 31.9720718 31.9720718 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 4 4 5 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 5 11 5 12 11 13 12 14 8 11 15 12 16 9 10 25 26 27 28 29 30 31 15 17 16 18 19 20 21 32 22 33 23 34 24 35 23 36 24 37 38 39 1.6975 1.7391 1.7004 1.7474 1.7997 1.7486 1.7975 1.7436 1.4921 1.3008 1.4234 1.3002 1.4223 1.5343 1.5273 1.1285 1.096 1.0968 1.0968 1.103 1.0955 1.0954 1.423 1.39 1.4235 1.392 1.4027 1.4046 1.397 1.0883 1.395 1.0886 1.3937 1.0908 1.392 1.0891 1.4075 1.0892 1.4091 1.0894 1.0901 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 12 1 1 2 11 12 5 5 5 9 9 10 8 8 8 26 26 27 8 8 8 29 29 30 1 1 3 2 2 4 3 3 15 4 4 16 6 6 13 7 7 14 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 1 2 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 11 12 13 14 2 8 8 15 16 9 10 25 10 25 25 26 27 28 27 28 28 29 30 31 30 31 31 3 6 6 4 7 7 15 17 17 16 18 18 13 19 19 14 20 20 21 32 32 22 33 33 23 34 34 24 35 35 23 36 36 24 37 37 21 38 38 22 39 39 111.0963 110.152 89.7297 89.876 118.073 119.8575 119.4628 111.9532 111.8386 108.213 112.6693 106.9811 111.4837 108.793 108.5419 110.4227 112.3425 111.6615 107.2091 107.6599 107.3112 111.5272 110.9047 112.9834 106.7475 107.1183 107.2383 119.0504 126.5638 114.3538 119.7242 125.9262 114.3294 109.3735 129.225 121.4013 109.2806 129.349 121.3697 114.5895 125.126 120.2838 114.6575 125.2205 120.1206 117.8506 121.2598 120.8896 117.9349 121.0881 120.9769 117.9903 120.0396 121.9696 118.1594 119.9807 121.8598 121.1415 119.5844 119.274 121.1373 119.6775 119.1852 121.3322 119.5112 119.1566 121.2765 119.6262 119.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 5 5 12 12 5 5 13 13 11 11 14 14 12 12 1 1 1 2 2 2 15 15 11 11 16 16 12 12 5 5 5 10 10 10 25 25 25 5 5 5 9 9 9 25 25 25 3 3 17 17 3 3 15 15 4 4 18 18 4 4 16 16 6 6 13 13 7 7 14 14 13 13 32 32 14 14 33 33 15 15 34 34 16 16 35 35 17 17 36 36 18 18 37 37 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 5 5 11 11 5 5 12 12 11 11 13 13 12 12 14 14 8 8 8 8 8 8 11 11 15 15 12 12 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 2 8 3 6 1 8 4 7 1 6 15 17 2 7 16 18 9 10 25 9 10 25 1 3 13 19 2 4 14 20 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 6 19 6 19 21 32 21 32 7 20 7 20 22 33 22 33 23 34 23 34 24 35 24 35 23 36 23 36 24 37 24 37 21 38 21 38 22 39 22 39 19 38 19 38 20 39 20 39 -76.7576 84.8503 -172.8157 9.3641 89.1019 -72.5806 -128.5083 53.2237 -177.9014 0.1769 -0.1233 179.7366 -178.855 -0.3942 -0.4536 179.8627 67.4938 -56.235 -175.4363 -131.1539 105.1172 -14.0841 177.737 -0.1713 0.0725 -179.5949 179.4711 1.1218 -1.5091 178.9292 172.8375 -67.5348 53.0887 -62.723 56.9047 177.5282 56.9414 176.5691 -62.8073 -53.8185 -172.6513 66.9122 -175.7159 65.4513 -54.9852 64.4712 -54.3616 -174.7981 0.0601 179.745 -179.8128 -0.1279 -179.8635 0.1133 -0.0183 179.9584 1.1793 -179.2347 -179.1072 0.4788 179.2158 -0.6764 -0.4344 179.6733 179.8138 0.0713 0.1641 -179.5785 179.3244 -0.5581 -0.2151 179.9024 0.1239 -179.9449 -179.8529 0.0783 0.1458 -179.935 -179.9619 -0.0426 -0.0605 -179.9976 179.6768 -0.2604 -0.069 -179.9034 179.8111 -0.0232 -0.0862 179.8511 179.9823 -0.0803 0.1066 179.9418 -179.813 0.0221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 234 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 39 39 39 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= 18145 NPrTT= 88955 LenC2= 15424 LenP2D= 45800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 6.41D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00314 0.00390 0.00525 0.01001 0.01106 0.01478 0.01590 0.01776 0.01820 0.01840 0.01857 0.01984 0.02040 0.02050 0.02076 0.02078 0.02082 0.02084 0.02107 0.02125 0.02128 0.02147 0.02164 0.02177 0.02220 0.02585 0.03787 0.03993 0.04368 0.04599 0.05571 0.05625 0.05714 0.05747 0.06070 0.07271 0.15730 0.15807 0.15988 0.15997 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16009 0.16014 0.16029 0.16287 0.17216 0.18354 0.19745 0.21874 0.22003 0.22111 0.22600 0.22607 0.23962 0.24539 0.24740 0.24944 0.25003 0.25045 0.25430 0.25698 0.25972 0.26828 0.27011 0.28666 0.29400 0.29795 0.30401 0.30745 0.31129 0.31512 0.32611 0.33343 0.34043 0.34106 0.34149 0.34212 0.34602 0.34702 0.34812 0.34856 0.34892 0.34911 0.34943 0.34994 0.35436 0.35746 0.36181 0.37801 0.38070 0.41062 0.41408 0.42132 0.42304 0.43167 0.43705 0.45400 0.45548 0.46011 0.46195 0.47026 0.55268 0.59868 0.64145 1.01835 RFO step: Lambda=-2.61494060D-08. 1 2 3 0.00176880 0.00000183 0.00000000 0.00000113 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 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 3.34307 3.47364 3.36862 3.46308 3.53635 3.43632 3.51068 3.41793 2.85235 2.46635 2.67309 2.47925 2.66030 2.91573 2.91190 2.08981 2.08973 2.08888 2.08558 2.08035 2.08944 2.08964 2.71078 2.66008 2.71653 2.66385 2.67271 2.67659 2.67220 2.06755 2.66968 2.06746 2.66317 2.06688 2.66040 2.06723 2.68407 2.06976 2.68895 2.06989 2.06947 2.06937 1.84951 1.82548 1.50302 1.51241 2.08530 2.09063 2.09823 1.95781 1.95555 1.91442 1.97007 1.80446 1.96063 1.91064 1.89655 1.91929 1.93015 1.93535 1.88478 1.89798 1.89518 1.92999 1.90943 1.93499 1.90434 1.90190 1.88233 2.02249 2.23659 2.02317 2.07082 2.19285 2.01949 1.93014 2.23073 2.12231 1.92451 2.24063 2.11800 2.01058 2.18377 2.08883 2.01224 2.18115 2.08969 2.05878 2.12056 2.10385 2.06076 2.11852 2.10388 2.07434 2.08585 2.12300 2.07589 2.08045 2.12684 2.11104 2.08130 2.09084 2.11306 2.08181 2.08831 2.11106 2.08562 2.08650 2.10890 2.08877 2.08551 -1.44526 1.55269 -3.02797 0.16250 1.65419 -1.34313 -2.18330 0.96636 -3.09974 -0.00088 -0.00483 3.14008 -3.12894 0.00538 -0.02148 3.12922 1.18987 -1.01083 -3.05678 -2.09645 1.98604 -0.05990 3.09915 0.00644 -0.01051 3.13588 -3.13642 0.01303 -0.03115 3.12693 3.07065 -1.13250 0.97090 -1.00647 1.07356 -3.10623 1.10210 -3.10105 -0.99765 -0.95289 -3.05077 1.15863 -3.12858 1.05672 -1.01706 1.03794 -1.05994 -3.13373 0.00969 -3.13642 -3.13498 0.00210 3.13622 -0.00494 -0.00173 3.14030 0.03473 -3.12243 -3.11522 0.01081 3.11863 -0.01440 -0.01296 3.13720 3.13574 -0.00573 -0.00085 3.14086 3.12234 -0.01629 -0.00208 -3.14072 0.00017 -3.14121 3.14134 -0.00005 0.00677 -3.13543 3.13988 -0.00233 -0.00067 3.14154 3.14080 -0.00017 -0.00400 3.14120 3.13456 -0.00343 0.00104 -3.14118 -3.14076 0.00020 0.00167 3.13966 -3.13931 -0.00132 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00001 -0.00001 0.00000 -0.00004 0.00002 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00006 0.00006 0.00004 -0.00009 0.00008 -0.00003 0.00005 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00008 0.00004 0.00004 -0.00002 0.00000 -0.00009 0.00004 -0.00001 0.00000 0.00006 0.00000 0.00004 -0.00006 -0.00001 0.00001 0.00003 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0.00001 0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00006 -0.00008 -0.00004 0.00003 0.00002 0.00002 0.00001 -0.00003 0.00000 -0.00005 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00002 -0.00002 -0.00006 -0.00002 -0.00003 -0.00005 -0.00003 -0.00004 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00006 -0.00002 -0.00001 -0.00007 0.00003 0.00003 -0.00001 0.00000 -0.00002 0.00003 -0.00003 0.00001 -0.00001 0.00003 0.00005 -0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00004 -0.00007 0.00000 -0.00007 0.00006 0.00003 -0.00003 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00045 0.00032 -0.00117 -0.00156 -0.00002 0.00011 0.00031 0.00004 -0.00001 0.00033 -0.00016 -0.00011 -0.00022 0.00003 0.00001 0.00005 0.00015 0.00014 0.00011 0.00002 0.00000 -0.00002 -0.00002 -0.00040 0.00026 0.00022 0.00021 -0.00006 0.00007 0.00001 0.00000 -0.00002 -0.00005 0.00002 0.00001 -0.00003 0.00006 0.00004 0.00001 -0.00014 -0.00021 -0.00022 -0.00014 -0.00020 -0.00022 -0.00015 -0.00022 -0.00023 -0.00001 0.00004 -0.00006 -0.00001 -0.00004 -0.00003 0.00003 0.00003 -0.00005 0.00001 -0.00008 -0.00003 0.00000 -0.00004 0.00004 0.00000 0.00005 0.00001 0.00000 -0.00004 0.00004 0.00006 -0.00002 0.00000 -0.00003 -0.00001 -0.00004 -0.00002 -0.00001 -0.00005 0.00003 0.00000 0.00000 -0.00001 0.00004 0.00003 0.00005 0.00001 0.00003 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00003 0.00004 0.00003 0.00001 0.00001 -0.00013 0.00011 -0.00003 0.00004 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00004 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00004 0.00003 -0.00002 -0.00001 -0.00014 0.00006 0.00006 -0.00002 0.00000 -0.00011 0.00007 -0.00004 0.00001 0.00005 0.00003 0.00008 -0.00008 0.00000 -0.00002 0.00005 -0.00003 0.00001 -0.00001 -0.00001 0.00008 -0.00009 0.00002 -0.00010 0.00005 0.00007 0.00001 -0.00003 0.00002 -0.00002 -0.00003 0.00004 0.00000 -0.00002 0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00076 0.00061 -0.00258 -0.00302 -0.00020 -0.00005 0.00039 0.00028 -0.00013 0.00026 -0.00009 -0.00003 -0.00007 0.00003 -0.00009 0.00004 0.00020 0.00023 0.00019 0.00003 0.00006 0.00002 0.00009 -0.00034 0.00026 0.00017 0.00015 0.00003 -0.00011 -0.00008 0.00027 0.00025 0.00016 0.00028 0.00025 0.00017 0.00035 0.00033 0.00024 -0.00014 -0.00023 -0.00025 -0.00005 -0.00014 -0.00016 -0.00013 -0.00023 -0.00025 -0.00006 0.00002 -0.00012 -0.00004 0.00000 0.00000 0.00007 0.00007 0.00013 0.00011 0.00002 0.00000 -0.00013 -0.00008 0.00001 0.00006 0.00009 0.00005 -0.00001 -0.00005 -0.00003 0.00001 -0.00001 0.00003 -0.00005 -0.00002 -0.00005 -0.00002 0.00000 0.00001 -0.00005 -0.00004 0.00003 0.00000 0.00006 0.00004 0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00003 -0.00003 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 3.34311 3.47367 3.36863 3.46309 3.53622 3.43643 3.51065 3.41797 2.85233 2.46634 2.67310 2.47925 2.66031 2.91575 2.91186 2.08979 2.08973 2.08890 2.08559 2.08034 2.08944 2.08966 2.71078 2.66008 2.71653 2.66386 2.67272 2.67659 2.67222 2.06755 2.66969 2.06746 2.66319 2.06689 2.66041 2.06723 2.68407 2.06976 2.68895 2.06989 2.06948 2.06938 1.84956 1.82551 1.50301 1.51240 2.08516 2.09069 2.09829 1.95779 1.95555 1.91431 1.97014 1.80442 1.96063 1.91069 1.89658 1.91937 1.93007 1.93535 1.88476 1.89803 1.89515 1.93000 1.90942 1.93498 1.90442 1.90181 1.88235 2.02238 2.23664 2.02324 2.07083 2.19282 2.01951 1.93012 2.23070 2.12236 1.92452 2.24061 2.11802 2.01057 2.18379 2.08881 2.01222 2.18116 2.08969 2.05875 2.12059 2.10385 2.06074 2.11854 2.10388 2.07433 2.08587 2.12299 2.07588 2.08045 2.12685 2.11104 2.08130 2.09084 2.11306 2.08182 2.08831 2.11108 2.08561 2.08649 2.10891 2.08877 2.08550 -1.44450 1.55330 -3.03054 0.15948 1.65399 -1.34318 -2.18290 0.96664 -3.09987 -0.00062 -0.00492 3.14005 -3.12901 0.00541 -0.02157 3.12926 1.19007 -1.01060 -3.05659 -2.09641 1.98611 -0.05988 3.09924 0.00610 -0.01025 3.13605 -3.13627 0.01306 -0.03126 3.12685 3.07092 -1.13226 0.97106 -1.00620 1.07381 -3.10606 1.10245 -3.10072 -0.99741 -0.95303 -3.05100 1.15838 -3.12863 1.05658 -1.01722 1.03780 -1.06017 -3.13397 0.00963 -3.13639 -3.13510 0.00206 3.13622 -0.00494 -0.00166 3.14036 0.03486 -3.12232 -3.11521 0.01080 3.11850 -0.01448 -0.01295 3.13726 3.13583 -0.00568 -0.00086 3.14081 3.12231 -0.01629 -0.00208 -3.14069 0.00012 -3.14123 3.14128 -0.00007 0.00677 -3.13542 3.13983 -0.00237 -0.00065 3.14155 3.14086 -0.00013 -0.00398 3.14122 3.13453 -0.00344 0.00104 -3.14115 -3.14079 0.00020 0.00166 3.13964 -3.13933 -0.00135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000009 0.009316 0.001769 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.868706e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 5 11 5 12 11 13 12 14 8 11 15 12 16 9 10 25 26 27 28 29 30 31 15 17 16 18 19 20 21 32 22 33 23 34 24 35 23 36 24 37 38 39 1.7691 1.8382 1.7826 1.8326 1.8714 1.8184 1.8578 1.8087 1.5094 1.3051 1.4145 1.312 1.4078 1.5429 1.5409 1.1059 1.1058 1.1054 1.1036 1.1009 1.1057 1.1058 1.4345 1.4077 1.4375 1.4096 1.4143 1.4164 1.4141 1.0941 1.4127 1.0941 1.4093 1.0937 1.4078 1.0939 1.4203 1.0953 1.4229 1.0953 1.0951 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 11 12 1 1 2 11 12 5 5 5 9 9 10 8 8 8 26 26 27 8 8 8 29 29 30 1 1 3 2 2 4 3 3 15 4 4 16 6 6 13 7 7 14 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 1 2 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 11 12 13 14 2 8 8 15 16 9 10 25 10 25 25 26 27 28 27 28 28 29 30 31 30 31 31 3 6 6 4 7 7 15 17 17 16 18 18 13 19 19 14 20 20 21 32 32 22 33 33 23 34 34 24 35 35 23 36 36 24 37 37 21 38 38 22 39 39 105.9694 104.5921 86.117 86.6549 119.4788 119.7842 120.2197 112.1743 112.045 109.6881 112.8767 103.3881 112.3357 109.4714 108.6643 109.967 110.5893 110.8876 107.99 108.7464 108.5857 110.5803 109.4024 110.8668 109.1106 108.971 107.8496 115.8799 128.1469 115.9193 118.649 125.6411 115.7084 110.5887 127.8115 121.5995 110.2666 128.3788 121.3525 115.1977 125.1207 119.6811 115.2926 124.9704 119.7303 117.9595 121.4989 120.5416 118.0726 121.382 120.5435 118.8508 119.5105 121.6387 118.94 119.2009 121.8589 120.9539 119.2497 119.7964 121.0696 119.2789 119.6515 120.9551 119.497 119.5478 120.8311 119.6778 119.4908 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 5 5 12 12 5 5 13 13 11 11 14 14 12 12 1 1 1 2 2 2 15 15 11 11 16 16 12 12 5 5 5 10 10 10 25 25 25 5 5 5 9 9 9 25 25 25 3 3 17 17 3 3 15 15 4 4 18 18 4 4 16 16 6 6 13 13 7 7 14 14 13 13 32 32 14 14 33 33 15 15 34 34 16 16 35 35 17 17 36 36 18 18 37 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 5 5 11 11 5 5 12 12 11 11 13 13 12 12 14 14 8 8 8 8 8 8 11 11 15 15 12 12 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 2 8 3 6 1 8 4 7 1 6 15 17 2 7 16 18 9 10 25 9 10 25 1 3 13 19 2 4 14 20 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 6 19 6 19 21 32 21 32 7 20 7 20 22 33 22 33 23 34 23 34 24 35 24 35 23 36 23 36 24 37 24 37 21 38 21 38 22 39 22 39 19 38 19 38 20 39 20 -82.8073 88.9626 -173.4897 9.3106 94.7779 -76.9556 -125.0937 55.3684 -177.6022 -0.0504 -0.2765 179.9135 -179.2749 0.3083 -1.2307 179.2912 68.1743 -57.9163 -175.1405 -120.1175 113.7919 -3.4323 177.5679 0.3691 -0.6022 179.6727 -179.7037 0.7463 -1.7848 179.1601 175.9354 -64.8876 55.6284 -57.6667 61.5103 -177.9737 63.1457 -177.6772 -57.1613 -54.5967 -174.7963 66.3846 -179.2547 60.5457 -58.2734 59.4693 -60.7303 -179.5494 0.5553 -179.7035 -179.6209 0.1203 179.6921 -0.283 -0.0991 179.9258 1.9899 -178.9018 -178.4892 0.6191 178.6843 -0.8252 -0.7424 179.7482 179.6649 -0.3284 -0.0487 179.9579 178.8972 -0.9336 -0.119 -179.9498 0.0099 -179.9782 179.9853 -0.0029 0.388 -179.647 179.9017 -0.1333 -0.0386 179.9971 179.9545 -0.0097 -0.2292 179.9777 179.5969 -0.1963 0.0594 -179.9764 -179.9525 0.0117 0.0956 179.8892 -179.8692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 0.74109 1.22726 0.97894 1.00560 1.10289 0.79829 1.78960 1.79774 1.80781 0.21225 0.21027 0.20902 0.59047 0.70148 0.82604 0.20245 0.46105 0.77338 0.74109 1.22726 0.97882 1.00600 1.09958 0.81806 1.80062 1.79279 1.80170 0.21062 0.21125 0.21012 0.72879 0.63661 0.74739 0.55612 0.31325 0.58090 0.74105 1.22733 0.97817 1.00634 1.08756 0.85123 1.79576 1.79512 1.80589 0.21042 0.21068 0.20928 0.67638 0.66612 0.80027 0.44470 0.39165 0.77884 0.74106 1.22731 0.97837 1.00618 1.09052 0.84950 1.80604 1.79098 1.79947 0.20931 0.21121 0.20979 0.80124 0.61411 0.72495 0.79989 0.27481 0.50136 1.15943 0.83094 0.81785 0.88311 0.84558 1.12763 1.04093 0.31216 0.49419 0.35384 1.15970 0.83028 0.87860 0.75699 1.12841 0.90695 0.90650 0.25181 -0.09173 0.21150 1.15974 0.83025 0.88184 0.76826 0.87568 1.02337 1.03014 0.23817 0.11454 0.01119 1.17446 0.81413 0.74197 0.49523 0.92423 0.86566 0.76266 0.15357 -0.00663 -0.00671 1.17423 0.81428 0.72709 0.68025 0.92472 0.86562 0.93020 0.21346 0.12492 0.21928 1.17420 0.81430 0.72474 0.69313 0.91634 0.93392 0.88139 0.19269 0.20278 0.15845 1.17443 0.81390 0.77631 0.67860 0.84573 0.91514 0.84202 0.23938 0.07805 0.24205 1.17444 0.81384 0.77216 0.68365 0.83328 0.87988 0.87834 0.27880 0.11636 0.16075 1.17430 0.81386 0.74552 0.64084 0.93579 0.86700 0.83878 0.05738 0.04855 0.23869 1.17431 0.81385 0.74551 0.64136 0.83186 0.95233 0.85691 0.26547 0.04009 0.03989 1.17437 0.81392 0.76943 0.30855 0.86802 0.88379 0.84213 -0.05158 -0.08890 0.13743 1.17437 0.81392 0.76972 0.30819 0.82900 0.83230 0.93271 0.18095 0.03475 -0.21527 1.17432 0.81410 0.75050 0.52996 0.94436 0.88889 0.80625 0.15830 0.01848 0.18904 1.17433 0.81408 0.75047 0.53197 0.78830 0.91275 0.93736 0.20496 0.04933 0.10724 1.17435 0.81401 0.75476 0.54009 0.95581 0.89030 0.78564 0.15487 0.04144 0.19966 1.17435 0.81405 0.75409 0.53892 0.76926 0.93625 0.92486 0.21954 0.06379 0.15349 1.17438 0.81415 0.75582 0.51940 0.92466 0.90519 0.78941 0.03939 0.11263 0.20636 1.17439 0.81414 0.75601 0.52310 0.76891 0.94441 0.90459 0.22965 0.15170 -0.02525 1.17438 0.81413 0.75525 0.51443 0.91296 0.91659 0.79338 -0.03347 0.14694 0.23297 1.17438 0.81415 0.75537 0.51287 0.77498 0.91812 0.93012 0.24492 -0.02021 0.11099 0.50422 0.26365 0.51263 0.27139 0.51184 0.26471 0.51255 0.25328 0.50542 0.20700 0.51335 0.26979 0.51317 0.27388 0.51658 0.23341 0.51618 0.23109 0.51262 0.21948 0.51392 0.22213 0.51790 0.24796 0.51766 0.24634 0.51779 0.24698 0.51761 0.24554 0.4397 -2.5767 2.0891 3.3462 -163.7238 -151.3666 -169.8182 0.7266 -3.2283 1.9374 -2.0876 10.2696 -8.1820 0.7266 -3.2283 1.9374 156.2123 -219.2514 257.0823 7.8026 -97.7779 91.3143 9.0991 -74.7686 105.5146 -4.0596 -5394.4140 -5658.0926 -1765.7839 -265.9740 -128.5946 -118.2640 491.1266 -127.0270 495.3479 -1809.3948 -1201.6739 -1278.6918 130.7660 -27.8687 -8.8267 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.46199999999976 AuxInfo=1/0/N:9,10,23,24,21,22,19,20,17,18,8,15,16,13,14,11,12,6,7,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:39SSSSNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s2;;;s5;s8;s8;s1s3s6;s2s4s7;s3;s4;s6s13;s7s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s8;s9;s9;s9;s10;s10;s10;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.067738 0.000000 3.143847 5.607800 0.000000 4.945722 3.173991 5.897050 0.000000 1.769075 1.782598 4.613906 4.351069 0.000000 2.836541 3.813928 2.709334 3.712088 3.210024 0.000000 4.585818 2.807416 6.075061 2.699473 3.361751 3.438240 0.000000 2.839139 2.857348 5.396933 5.321328 1.509398 3.894513 3.548562 0.000000 3.356430 3.910593 6.054003 6.711281 2.495626 5.124139 5.062770 1.542937 0.000000 3.313704 3.896988 4.994366 5.600792 2.541856 3.417011 3.580674 1.540910 2.561667 0.000000 1.838173 3.844445 1.871355 4.471436 2.880597 1.305134 4.307005 3.728733 4.649213 3.486299 0.000000 3.959072 1.832581 5.648478 1.857773 2.860426 3.236355 1.311965 3.581364 5.005390 3.988890 3.880698 0.000000 4.304368 6.053114 1.818422 5.474018 5.333665 2.405504 5.722025 6.003312 6.978997 5.307966 2.519473 5.517564 0.000000 5.927962 4.309895 6.521645 1.808693 5.193673 4.011340 2.403646 5.760631 7.280299 5.646207 5.124220 2.516061 5.675790 0.000000 4.054210 5.145005 2.683095 4.347101 4.620884 1.414539 4.383738 5.221504 6.420792 4.505640 2.257848 4.316614 1.434486 4.336992 0.000000 5.626710 4.032976 6.521198 2.671910 4.641486 3.825814 1.407768 4.855472 6.389636 4.607484 4.950409 2.255993 5.776779 1.437527 4.354080 0.000000 5.688783 7.398858 2.902874 6.463513 6.736499 3.720414 6.857439 7.360675 8.330096 6.554943 3.924500 6.724448 1.407651 6.486677 2.480993 6.699060 0.000000 7.177358 5.701096 7.343807 2.902479 6.565462 4.985893 3.717390 7.105599 8.637149 6.850318 6.169575 3.923316 6.225416 1.409649 4.954188 2.482395 6.772548 0.000000 5.327565 5.881945 4.035796 4.435255 5.602881 2.510619 4.473981 6.068631 7.396666 5.229306 3.605285 4.656380 2.463201 3.899693 1.414339 4.001340 2.872561 4.160044 0.000000 6.686139 5.298152 7.343681 4.027140 5.693155 4.685068 2.504724 5.605880 7.103967 5.069107 5.882993 3.606018 6.402100 2.468220 4.976493 1.416388 7.163517 2.873532 4.332589 0.000000 6.636291 7.906232 4.166484 6.498721 7.422379 4.232021 6.889907 7.962088 9.083776 7.049631 4.803967 6.922519 2.418171 6.177145 2.822404 6.449255 1.414065 6.190918 2.462248 6.706863 0.000000 8.012126 6.632796 8.064155 4.161916 7.321888 5.648227 4.225542 7.611864 9.152930 7.142051 6.917960 4.801346 6.791807 2.420176 5.488126 2.822525 7.217850 1.412735 4.458792 2.461713 6.446234 0.000000 6.484973 7.247801 4.608482 5.594616 6.939461 3.765097 5.840202 7.402299 8.673458 6.477305 4.677500 6.022784 2.804705 4.987197 2.431052 5.226546 2.466386 4.920538 1.409287 5.374918 1.420346 5.062927 0.000000 7.798700 6.465588 8.063741 4.603041 6.950997 5.519264 3.758550 6.964379 8.474995 6.363745 6.793068 4.677238 6.872406 2.810568 5.498085 2.432674 7.402085 2.468888 4.539641 1.407821 6.696778 1.422929 5.286830 0.000000 3.714629 2.703987 6.290670 5.139286 2.067428 4.449509 3.117858 1.105882 2.177425 2.165192 4.517594 3.293649 6.722085 5.470496 5.769209 4.473241 8.062399 6.822231 6.433676 5.184074 8.527956 7.281504 7.812208 6.579174 0.000000 4.373404 4.775459 6.859985 7.474727 3.456465 5.849769 5.527179 2.183764 1.105839 2.794268 5.490605 5.691172 7.680739 7.846972 7.079810 6.807530 8.985354 9.169425 7.954654 7.336413 9.670173 9.543043 9.211385 8.722870 2.535490 0.000000 3.013290 4.432341 5.469098 7.110724 2.792261 5.038416 5.678492 2.191369 1.105386 2.834048 4.335118 5.537647 6.587324 7.748361 6.249256 6.943990 7.904420 9.077170 7.354425 7.679071 8.785775 9.626448 8.544732 9.003642 3.099232 1.788804 0.000000 3.673208 3.785885 6.639269 6.841870 2.721404 5.739823 5.419830 2.193840 1.103641 3.520329 5.211558 5.178318 7.659539 7.601943 7.100568 6.807988 9.043220 8.996679 8.100048 7.637740 9.827890 9.615301 9.410756 9.014484 2.509500 1.795928 1.793754 0.000000 3.563949 3.745789 4.864015 4.833323 2.767499 2.804075 2.755466 2.186075 3.515959 1.100873 3.274211 3.343106 4.824305 4.665661 3.804939 3.608355 6.023934 5.810992 4.331864 4.037220 6.345691 6.058666 5.620531 5.297200 2.503878 3.807853 3.833530 4.357750 0.000000 4.352043 4.741966 5.961161 6.462367 3.483573 4.421841 4.165727 2.174607 2.807781 1.105682 4.552790 4.785444 6.205168 6.317923 5.395074 5.123832 7.373392 7.467441 5.974666 5.338576 7.786097 7.589474 7.167453 6.640980 2.496818 2.585962 3.196413 3.806101 1.797630 0.000000 3.001593 4.454694 4.260080 6.082149 2.865076 3.260964 4.390554 2.193410 2.812429 1.105792 3.050766 4.645257 4.750549 6.221771 4.219144 5.320713 5.968490 7.374805 5.120394 5.800461 6.615246 7.702363 6.252502 7.003873 3.093311 3.130182 2.634954 3.834464 1.796157 1.787413 0.000000 6.190087 8.176564 3.134852 7.388013 7.426435 4.593439 7.855455 8.076842 8.913717 7.303562 4.552170 7.654406 2.188126 7.528139 3.478602 7.761670 1.094099 7.815542 3.966631 8.250264 2.183809 8.287883 3.458384 8.493555 8.856780 9.584498 8.375500 9.613876 6.882492 8.118224 6.605187 0.000000 7.653020 6.216175 7.639417 3.139861 7.185421 5.510924 4.591818 7.886277 9.394694 7.709072 6.618642 4.551392 6.503674 2.188667 5.370477 3.480068 6.940152 1.094052 4.593705 3.967547 6.335488 2.182590 5.173582 3.460732 7.646664 10.003179 9.787337 9.697228 6.694788 8.399758 8.167571 7.924853 0.000000 5.572394 5.577454 4.851137 3.939224 5.499409 2.774486 3.739319 5.864770 7.297695 5.060352 4.039767 4.117336 3.453335 3.046079 2.172697 3.050940 3.966236 3.281923 1.093745 3.270257 3.461623 3.461192 2.190773 3.456346 6.047751 7.794865 7.418037 7.972721 4.041023 5.726637 5.181615 5.060324 3.891962 0.000000 6.800386 5.523757 7.625385 4.838159 5.698809 5.008865 2.764157 5.321524 6.736604 4.671322 6.123655 4.036678 6.791459 3.456243 5.398528 2.171333 7.597489 3.967317 4.865724 1.093930 7.204059 3.463394 5.921220 2.191898 4.851671 6.813025 7.358632 7.334298 3.726850 4.726505 5.473286 8.663266 5.061360 3.875112 0.000000 7.687699 8.987379 5.066333 7.451147 8.514340 5.327092 7.915428 9.039594 10.142320 8.086688 5.863873 7.970429 3.412245 7.060999 3.917607 7.387049 2.170878 6.916838 3.448886 7.549305 1.095268 7.080306 2.182447 7.393122 9.607515 10.708411 9.815560 10.901299 7.385379 8.782533 7.625671 2.505249 6.977739 4.362370 8.055621 0.000000 9.009678 7.688146 8.839138 5.064253 8.389391 6.552314 5.320712 8.692442 10.233329 8.174325 7.827307 5.861587 7.445032 3.414371 6.227487 3.917781 7.697481 2.170057 5.069274 3.447513 6.773102 1.095337 5.412726 2.183261 8.372819 10.614690 10.686702 10.707168 7.082216 8.601482 8.696233 8.736852 2.504446 4.161417 4.363844 7.262686 0.000000 7.458016 7.949916 5.702557 6.020832 7.764479 4.669415 6.253191 8.159109 9.489337 7.194468 5.681984 6.557760 3.899728 5.141589 3.424419 5.422229 3.451476 4.790634 2.169144 5.349504 2.179634 4.695876 1.095118 4.985977 8.467837 9.971148 9.434403 10.233281 6.265447 7.799854 7.066631 4.353937 5.010583 2.522332 5.933387 2.504666 4.848173 0.000000 8.675113 7.434080 8.839845 5.697051 7.815546 6.357163 4.664102 7.678911 9.149338 6.952457 7.633662 5.682915 7.575352 3.905495 6.244118 3.427171 8.000681 3.452770 5.195038 2.169734 7.189234 2.181294 5.778108 1.095065 7.279101 9.291234 9.685570 9.745053 5.912122 7.088523 7.587252 9.079071 4.354682 4.155189 2.527521 7.792920 2.503900 5.334338 0.000000 0.2023735 0.1816375 0.1166130 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= 291 291 291 291 291 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 18145 NPrTT= 88955 LenC2= 15313 LenP2D= 45339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 7.08D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 290 290 291 291 291 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2411.25166744117 -2410.43609089757 0.815576543599 -2411.54984267844 -1.113751780873 -2411.72872741452 -0.178884736079 -2411.80191247490 -0.073185060382 -2411.81336464863 -0.011452173727 -2411.81469948600 -0.001334837370 -2411.81493113846 -0.000231652457 -2411.81496980946 -0.000038671002 -2411.81497390278 -0.000004093319 -2411.81517948404 -0.000205581263 -2411.81518506492 -0.000005580886 -2411.81518113898 0.000003925947 -2411.81518599434 -0.000004855359 -2411.81518611886 -0.000000124526 -2411.81518612089 -0.000000002023 -2411.81518612109 -0.000000000200 -2411.81518612106 0.000000000031 -2411.81518612101 0.000000000044 -2411.81518612 19 2.405030650211e+03 -1.108700525375e+04 3.571378938244e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295864 IEndB= 295864 NGot= 939524096 MDV= 939336379 LenX= 939336379 LenY= 939244734 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. 1.72997629e-01 -1.01373336e+00 8.21913582e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 16 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 0.039321665 0.042446380 -0.028635183 -0.031661924 0.014019599 -0.049384899 0.035933789 0.028613498 -0.017263282 0.012197772 -0.003985634 -0.043975807 -0.011977154 0.000838354 0.027628558 -0.008924303 -0.020837108 0.008363988 -0.008860592 -0.011499189 0.025937202 -0.006475011 0.009489094 0.009301295 -0.002099297 0.005701686 -0.000000467 -0.003636080 -0.012924475 0.006713738 -0.005230830 -0.026695402 0.015716806 -0.001598711 -0.015786769 0.013931553 -0.013504911 -0.006660803 0.004374321 -0.003285485 0.003789442 0.010964254 -0.014231960 0.011204691 -0.001989203 0.002680155 0.020693367 0.003038961 0.012500547 -0.000148284 -0.002072417 0.000174644 -0.008437529 -0.009512096 -0.008235393 0.002128519 0.000227460 -0.000124143 0.007485295 0.003979329 0.004525863 -0.008624610 0.003007119 -0.001631768 -0.010024047 0.003028733 -0.002664603 -0.010566143 0.004812263 -0.003200249 -0.006309299 0.010262509 0.013708236 -0.002087936 -0.005466535 -0.002389849 0.001727912 0.006022046 0.005747342 -0.002513753 0.000138934 -0.003055021 0.000961112 -0.004368939 -0.001322619 0.001261378 -0.002143340 -0.002755993 0.005267862 0.004771450 0.006868212 0.003402225 -0.001908088 0.004107240 -0.000283801 -0.000546474 0.000369261 -0.002930505 -0.002641818 -0.001635321 0.000137289 0.000528246 -0.000218100 0.002321074 0.001923327 0.003018508 -0.002721507 0.000699899 -0.000218238 -0.004048589 -0.000144600 -0.001288353 -0.003035681 0.001422320 -0.000927326 -0.001367709 0.003258835 0.049384899 0.012849464 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2411.84293945801 -2411.84296265788 -0.000023199868 -2411.84296266584 -0.000000007966 -2411.84296281844 -0.000000152593 -2411.84296291227 -0.000000093829 -2411.84296291723 -0.000000004967 -2411.84296291739 -0.000000000154 -2411.84296291738 0.000000000005 -2411.84296291740 -0.000000000015 -2411.84296292 9 2.403501123829e+03 -1.098394170373e+04 3.520956775996e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295864 IEndB= 295864 NGot= 939524096 MDV= 939336379 LenX= 939336379 LenY= 939244734 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.139301 -88.133197 -88.125706 -88.124033 -14.051765 -14.020753 -14.016842 -9.989000 -9.988013 -9.955735 -9.954110 -9.952241 -9.950447 -9.944662 -9.929042 -9.924385 -9.923854 -9.922775 -9.921520 -9.917678 -9.915168 -9.914665 -9.883983 -9.875534 -7.738091 -7.731915 -7.726681 -7.724962 -5.762760 -5.756767 -5.756320 -5.750695 -5.748489 -5.747014 -5.746417 -5.744500 -5.743017 -5.739519 -5.737876 -5.735674 -0.902851 -0.899750 -0.854936 -0.788477 -0.783687 -0.741262 -0.737403 -0.721515 -0.718548 -0.688001 -0.681865 -0.673370 -0.659320 -0.622952 -0.614354 -0.567693 -0.564242 -0.552457 -0.548479 -0.534824 -0.524698 -0.494044 -0.463144 -0.447663 -0.443505 -0.443069 -0.442208 -0.432816 -0.411519 -0.403738 -0.401121 -0.395923 -0.389491 -0.384547 -0.379439 -0.378105 -0.363694 -0.360484 -0.350944 -0.340505 -0.338635 -0.334788 -0.332755 -0.328044 -0.318984 -0.315048 -0.312201 -0.308024 -0.301732 -0.291907 -0.278705 -0.272266 -0.256213 -0.245459 -0.242415 -0.236675 -0.221032 -0.219199 -0.215840 -0.208500 -0.201689 -0.099329 -0.069989 -0.059428 -0.050746 -0.044708 -0.038124 -0.030113 -0.021686 -0.012617 -0.003401 0.009765 0.013912 0.070293 0.077678 0.091201 0.096824 0.104341 0.109475 0.110917 0.112638 0.120790 0.121670 0.123549 0.132030 0.135652 0.137821 0.140069 0.141624 0.156908 0.164740 0.172354 0.176627 0.189368 0.196256 0.199742 0.204548 0.209109 0.214502 0.222493 0.227605 0.243706 0.245915 0.253597 0.257663 0.261604 0.272738 0.274773 0.279857 0.293212 0.296647 0.302552 0.307487 0.311635 0.321608 0.325336 0.330148 0.335340 0.339584 0.342600 0.345386 0.347547 0.347820 0.354158 0.358116 0.364495 0.368209 0.369356 0.375266 0.382109 0.384152 0.387958 0.393496 0.396392 0.402326 0.406206 0.409417 0.414058 0.422676 0.424761 0.428163 0.435631 0.437970 0.448369 0.455934 0.466999 0.472648 0.482922 0.485365 0.497165 0.499279 0.512208 0.518090 0.523472 0.530705 0.546239 0.553972 0.565384 0.578174 0.579739 0.589420 0.599204 0.603990 0.609568 0.612953 0.621952 0.628891 0.633188 0.642218 0.650658 0.656413 0.678356 0.684015 0.688345 0.698966 0.711996 0.719090 0.727192 0.735616 0.746476 0.761426 0.795895 0.796676 0.841634 0.857940 0.877284 0.895013 0.905814 0.909074 0.928794 0.933734 0.955225 0.962700 0.972663 0.980270 0.984659 0.990517 0.995461 1.014675 1.031635 1.060458 1.061062 1.086061 1.089269 1.119528 1.124920 1.135491 1.139859 1.148894 1.159683 1.183327 1.220489 1.239369 1.258160 1.263313 1.299397 1.321492 1.381123 1.439411 1.464503 1.522912 1.534945 5.081332 5.090394 5.093549 5.095779 5.106411 5.117042 5.126960 5.139467 5.167433 5.180307 5.219792 5.225268 7.337498 7.434704 7.494021 7.552073 22.286049 22.291116 22.449221 22.476542 22.496230 22.523838 22.535392 22.559187 22.567142 22.630417 22.637403 22.642562 22.649742 22.658061 22.666041 22.756969 22.773276 31.405774 31.552276 31.560730 191.572630 191.687765 191.763620 191.826737 121.096264 121.096336 121.095847 121.095894 22.051087 22.044965 22.044743 15.954285 15.954384 15.954214 15.953293 15.954370 15.953434 15.961282 15.955292 15.956365 15.955407 15.954676 15.956298 15.956371 15.954469 15.956065 15.956558 15.956282 18.395876 18.395951 18.392899 18.392986 17.454320 17.454615 17.464154 17.463589 17.455270 17.455088 17.476859 17.460097 17.459984 17.477580 17.471374 17.472027 1.856438 1.870178 1.964872 1.591959 1.597299 2.068740 2.055651 2.026419 1.728479 1.730709 1.784245 1.821024 2.004066 1.984063 1.361408 1.710915 1.682402 1.615549 1.601167 1.525246 1.600549 1.683088 1.598767 1.390669 1.555790 1.417097 1.433517 1.409546 1.549708 1.289079 1.266729 1.316495 1.262133 1.166503 1.332843 1.479313 1.639031 1.631655 1.414541 1.482827 1.414728 1.240739 1.353705 1.554922 1.150010 1.372367 1.664935 1.592975 1.252387 1.325271 1.416701 1.467567 1.567093 1.632329 1.853092 1.998666 1.545820 1.632411 1.548511 1.861848 1.892927 2.138244 1.743245 2.132405 1.500027 1.495909 2.326320 2.133950 1.897307 1.766852 2.369714 2.563867 2.278131 2.511485 2.532626 1.770756 1.786776 1.322317 1.221450 1.292799 1.182471 1.105959 1.160963 1.187227 1.261570 1.243773 1.288489 1.686234 1.391944 1.173955 1.046474 1.342858 1.295383 1.085381 1.165442 1.193285 1.315059 1.283836 1.432601 1.417974 1.382204 1.297262 1.313065 1.335938 1.384803 1.392006 1.527565 1.525824 1.410628 1.455591 1.684425 1.544420 1.701427 1.351377 1.744037 1.617004 1.599050 1.655583 1.728830 1.956364 1.809295 1.796440 1.685372 1.857080 1.771853 1.597706 1.958934 1.678250 1.945924 1.841489 2.032274 1.895119 1.794353 2.005749 1.973069 2.079591 2.208664 1.921080 2.279923 2.267730 2.096004 2.257807 2.185201 2.164439 2.207816 2.467839 2.089165 2.180693 2.236892 2.250088 1.923808 2.525985 2.595015 2.635809 2.407214 2.166768 2.156176 2.199166 2.455353 2.233088 2.365551 3.131479 2.910638 2.278984 2.632358 2.238713 2.228151 2.458924 2.244642 2.352687 2.117877 2.533403 2.777294 2.259130 2.618787 2.608874 2.445468 2.560012 2.365343 2.377489 2.592394 2.521972 2.642942 2.704852 2.595572 2.893509 2.914474 2.910232 2.914200 3.102042 2.944470 2.870392 2.921434 2.978807 2.873459 2.935524 2.977681 2.979648 2.825141 3.097138 2.910455 2.832614 3.009762 2.828159 2.739934 2.755452 2.677216 2.788112 2.691631 2.953567 2.611020 2.678983 2.763510 3.663893 2.695391 2.784397 2.801239 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 0.74115 1.22717 0.98012 1.00517 1.11220 0.82353 1.78802 1.79570 1.80804 0.21282 0.21100 0.20934 0.56275 0.66775 0.82337 0.25090 0.50193 0.81654 0.74115 1.22717 0.98000 1.00552 1.10960 0.83988 1.79963 1.79194 1.80021 0.21105 0.21172 0.21062 0.71074 0.61840 0.72254 0.58059 0.37948 0.60709 0.74109 1.22726 0.97899 1.00619 1.09060 0.86850 1.79469 1.79378 1.80588 0.21099 0.21124 0.20967 0.65590 0.64357 0.79437 0.47770 0.42076 0.81203 0.74110 1.22725 0.97917 1.00597 1.09469 0.86418 1.80589 1.79052 1.79774 0.20963 0.21157 0.21040 0.79473 0.60302 0.69766 0.81718 0.32075 0.51821 1.15954 0.83097 0.81543 0.88661 0.80467 1.14770 0.99178 0.33028 0.49381 0.34124 1.15971 0.83027 0.88144 0.75862 1.12302 0.91083 0.90361 0.24254 -0.09320 0.21663 1.15975 0.83025 0.88444 0.76694 0.87984 1.02839 1.01689 0.24274 0.11665 0.00916 1.17449 0.81413 0.74440 0.49770 0.92575 0.86048 0.75659 0.14710 -0.00571 -0.00425 1.17427 0.81431 0.72715 0.68487 0.92241 0.85837 0.92401 0.21790 0.11920 0.21553 1.17424 0.81432 0.72552 0.69649 0.91139 0.93055 0.87174 0.19072 0.20405 0.15037 1.17463 0.81387 0.77082 0.71534 0.80677 0.88449 0.81246 0.21504 0.07787 0.24004 1.17463 0.81384 0.76881 0.71315 0.80732 0.83967 0.85577 0.26642 0.13226 0.14136 1.17442 0.81387 0.74255 0.67729 0.91772 0.84422 0.82254 0.04415 0.06962 0.24433 1.17441 0.81386 0.74233 0.67637 0.81744 0.93905 0.82970 0.26207 0.05483 0.04284 1.17438 0.81396 0.76897 0.31896 0.86713 0.87994 0.84015 -0.07105 -0.10180 0.14188 1.17438 0.81397 0.76985 0.31485 0.82896 0.83312 0.92633 0.17948 0.02657 -0.23431 1.17437 0.81412 0.75115 0.54465 0.93974 0.88155 0.79753 0.15715 0.01888 0.19752 1.17437 0.81410 0.75109 0.54695 0.78334 0.90768 0.92654 0.21207 0.05522 0.10229 1.17438 0.81403 0.75475 0.54928 0.95152 0.88403 0.78058 0.15424 0.03503 0.20437 1.17438 0.81407 0.75403 0.54846 0.76735 0.93195 0.91446 0.22418 0.06254 0.14626 1.17442 0.81417 0.75586 0.53048 0.91786 0.90077 0.78230 0.03537 0.11550 0.21314 1.17442 0.81416 0.75596 0.53443 0.76512 0.93976 0.89430 0.23143 0.14640 -0.01557 1.17441 0.81416 0.75503 0.52462 0.90628 0.91208 0.78787 -0.02318 0.14074 0.23524 1.17441 0.81417 0.75524 0.52453 0.77146 0.91033 0.92379 0.24581 -0.01833 0.11400 0.51337 0.25384 0.50869 0.28102 0.50843 0.27216 0.51008 0.26181 0.50727 0.21913 0.50943 0.28191 0.50877 0.28118 0.51379 0.23978 0.51346 0.23698 0.51117 0.22455 0.51175 0.22864 0.51508 0.25424 0.51481 0.25228 0.51518 0.25238 0.51488 0.25060 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 S S S S 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 0.462528 0.452655 0.256791 0.310340 -0.802019 0.066533 0.064943 0.089337 -0.658021 -0.669390 -0.511337 -0.513228 -0.350702 -0.352909 0.367477 0.366795 -0.276645 -0.273668 -0.302193 -0.337679 -0.239875 -0.240419 -0.227245 -0.215433 0.232795 0.210294 0.219406 0.228107 0.273603 0.208662 0.210053 0.246439 0.249561 0.264287 0.259611 0.230683 0.232906 0.232438 0.234519 0.00000 7.36314112e-02 -1.00103821e+00 7.87118052e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1872 -2.5444 2.0007 3.2422 -164.3715 -150.0600 -169.4062 0.1521 -3.3809 0.7915 -3.0923 11.2192 -8.1270 0.1521 -3.3809 0.7915 148.5901 -222.0268 262.0575 6.7265 -97.3201 94.9128 2.5686 -70.9686 105.3877 -2.7495 -5534.8107 -5833.1769 -1840.0132 -247.3387 -139.1820 -89.6510 480.6183 -122.6810 492.9878 -1859.6619 -1235.1951 -1312.7363 120.3472 -30.6166 -1.7386 0 -2411.8429629 4.049E-9 1.206E-5 -2.2990221,8.3412178,-6.0421957,0.1130993,-2.5136474,0.5884701 C01 [X(C17H15N3S4)] 0.0736314 -1.0010382 0.7871181 @ 0.000011631 -0.000003053 0.000003737 0.000036126 -0.000010518 0.000011225 0.000013038 0.000030803 -0.000007964 0.000010517 -0.000007391 -0.000019049 -0.000021445 0.000022612 -0.000004069 0.000018298 0.000024364 0.000006646 -0.000001217 0.000003251 -0.000028287 -0.000002785 -0.000022915 0.000013335 -0.000019819 0.000004084 0.000006806 -0.000026411 0.000013004 -0.000001072 -0.000032580 -0.000032567 -0.000006254 -0.000006374 0.000017998 0.000020468 -0.000018386 -0.000013628 0.000005778 -0.000005691 0.000023619 -0.000000064 -0.000016369 -0.000011774 0.000007056 0.000005260 -0.000012158 0.000021906 0.000018616 0.000005973 -0.000001600 0.000000213 -0.000007489 -0.000014834 -0.000013151 0.000013515 -0.000000357 0.000003425 0.000021581 -0.000001623 -0.000002730 -0.000012285 0.000006410 -0.000003951 -0.000006609 0.000003478 0.000006622 -0.000007105 0.000003023 -0.000003045 -0.000008182 -0.000003737 0.000015132 -0.000003190 -0.000011448 0.000009229 0.000004425 -0.000001042 0.000016317 -0.000003054 -0.000003204 0.000004761 0.000001168 -0.000010428 0.000005635 -0.000002722 -0.000004939 0.000002265 0.000007620 -0.000002486 0.000014306 -0.000008158 -0.000001574 0.000003755 -0.000005125 0.000006666 0.000000458 -0.000004864 -0.000002377 -0.000005490 -0.000001737 0.000000185 -0.000002881 0.000002159 -0.000002237 -0.000001310 -0.000004728 0.000006459 -0.000002347 -0.000001464 0.000000080 -0.000003927 -0.000004972 0.000004133 -0.000005694 -0.000000488 0.000001251 374.46199999999976 AuxInfo=1/0/N:9,10,23,24,21,22,19,20,17,18,8,15,16,13,14,11,12,6,7,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:39SSSSNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s2;;;s5;s8;s8;s1s3s6;s2s4s7;s3;s4;s6s13;s7s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s8;s9;s9;s9;s10;s10;s10;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000227690 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H15N3S4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 374.46199999999976 0 1 AuxInfo=1/0/N:9,10,23,24,21,22,19,20,17,18,8,15,16,13,14,11,12,6,7,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:39SSSSNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s2;;;s5;s8;s8;s1s3s6;s2s4s7;s3;s4;s6s13;s7s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s8;s9;s9;s9;s10;s10;s10;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21487.inp" -scrdir="/scratch/" chk=000227690-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 000227690 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 32 32 32 32 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 31.9720718 31.9720718 31.9720718 31.9720718 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000150 0.000044 0.079223 0.027294 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.424151e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2647.6408795097 302 684 302 101 101 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 39 39 39 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 0 374.46199999999976 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6.950997 5.519263 3.758551 6.964379 8.474995 6.363745 6.793067 4.677238 6.872406 2.810568 5.498085 2.432674 7.402085 2.468888 4.539640 1.407821 6.696778 1.422929 5.286830 0.000000 3.714629 2.703987 6.290670 5.139286 2.067428 4.449509 3.117857 1.105882 2.177425 2.165192 4.517594 3.293649 6.722085 5.470496 5.769209 4.473241 8.062399 6.822230 6.433677 5.184074 8.527957 7.281504 7.812209 6.579174 0.000000 4.373404 4.775458 6.859984 7.474727 3.456466 5.849769 5.527178 2.183764 1.105839 2.794267 5.490605 5.691171 7.680739 7.846971 7.079811 6.807529 8.985354 9.169425 7.954654 7.336413 9.670173 9.543043 9.211385 8.722869 2.535490 0.000000 3.013290 4.432341 5.469098 7.110724 2.792261 5.038416 5.678491 2.191369 1.105385 2.834048 4.335119 5.537647 6.587325 7.748361 6.249256 6.943990 7.904420 9.077170 7.354426 7.679071 8.785776 9.626448 8.544733 9.003641 3.099232 1.788804 0.000000 3.673209 3.785884 6.639269 6.841870 2.721405 5.739823 5.419830 2.193840 1.103641 3.520329 5.211559 5.178318 7.659540 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2.179635 4.695876 1.095118 4.985976 8.467837 9.971148 9.434404 10.233282 6.265447 7.799854 7.066631 4.353939 5.010582 2.522332 5.933386 2.504666 4.848173 0.000000 8.675114 7.434080 8.839845 5.697051 7.815546 6.357162 4.664102 7.678911 9.149337 6.952457 7.633662 5.682915 7.575352 3.905495 6.244118 3.427172 8.000681 3.452770 5.195038 2.169734 7.189234 2.181295 5.778108 1.095065 7.279101 9.291234 9.685570 9.745053 5.912122 7.088524 7.587252 9.079072 4.354682 4.155190 2.527521 7.792920 2.503901 5.334338 0.000000 C17H15N3S4 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 0 374.46199999999976 AuxInfo=1/0/N:9,10,23,24,21,22,19,20,17,18,8,15,16,13,14,11,12,6,7,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:39SSSSNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s2;;;s5;s8;s8;s1s3s6;s2s4s7;s3;s4;s6s13;s7s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s8;s9;s9;s9;s10;s10;s10;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2023735 0.1816375 0.1166130 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= 18145 NPrTT= 88955 LenC2= 15313 LenP2D= 45339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 7.08D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 291 291 291 291 291 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2411.29797002339 -2409.69096931529 1.607000708102 -2410.90113284255 -1.210163527265 -2411.69160531303 -0.790472470479 -2411.76935105164 -0.077745738610 -2411.83498413579 -0.065633084152 -2411.84148271657 -0.006498580778 -2411.84251057673 -0.001027860156 -2411.84262062524 -0.000110048509 -2411.84263915031 -0.000018525077 -2411.84264061880 -0.000001468486 -2411.84297721996 -0.000336601162 -2411.84298301181 -0.000005791853 -2411.84298093372 0.000002078090 -2411.84298341255 -0.000002478824 -2411.84298343589 -0.000000023342 -2411.84298343723 -0.000000001343 -2411.84298343747 -0.000000000240 -2411.84298343745 0.000000000028 -2411.84298344 19 2.403501112488e+03 -1.098394177584e+04 3.520956800407e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296356 IEndB= 296356 NGot= 939524096 MDV= 939335887 LenX= 939335887 LenY= 939244242 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523400 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= 750000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 2.03D-14 1.00D-09 XBig12= 9.78D+02 1.14D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 2.03D-14 1.00D-09 XBig12= 2.92D+02 2.77D+00. 117 vectors produced by pass 2 Test12= 2.03D-14 1.00D-09 XBig12= 2.16D+00 1.18D-01. 117 vectors produced by pass 3 Test12= 2.03D-14 1.00D-09 XBig12= 2.87D-03 3.66D-03. 101 vectors produced by pass 4 Test12= 2.03D-14 1.00D-09 XBig12= 6.63D-07 6.58D-05. 23 vectors produced by pass 5 Test12= 2.03D-14 1.00D-09 XBig12= 6.52D-11 5.04D-07. 3 vectors produced by pass 6 Test12= 2.03D-14 1.00D-09 XBig12= 9.48D-15 8.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 595 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 367.476 26.479 267.311 24.678 -12.832 198.585 780.714 52.520 503.718 93.310 -47.126 439.111 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6451.100S Sun Jan 7 14:45:51 2018 -88.13930 -88.13322 -88.12571 -88.12403 -14.05177 -14.02076 -14.01685 -9.98900 -9.98801 -9.95573 -9.95411 -9.95223 -9.95045 -9.94466 -9.92904 -9.92438 -9.92385 -9.92277 -9.92151 -9.91767 -9.91516 -9.91466 -9.88399 -9.87553 -7.73809 -7.73193 -7.72669 -7.72496 -5.76276 -5.75678 -5.75632 -5.75071 -5.74849 -5.74701 -5.74641 -5.74450 -5.74301 -5.73954 -5.73788 -5.73567 -0.90285 -0.89975 -0.85494 -0.78847 -0.78369 -0.74126 -0.73740 -0.72152 -0.71855 -0.68800 -0.68186 -0.67337 -0.65932 -0.62295 -0.61436 -0.56769 -0.56424 -0.55245 -0.54848 -0.53482 -0.52470 -0.49404 -0.46314 -0.44766 -0.44350 -0.44307 -0.44221 -0.43282 -0.41152 -0.40374 -0.40112 -0.39592 -0.38949 -0.38454 -0.37944 -0.37810 -0.36369 -0.36048 -0.35094 -0.34051 -0.33863 -0.33479 -0.33275 -0.32804 -0.31897 -0.31505 -0.31220 -0.30802 -0.30173 -0.29191 -0.27871 -0.27226 -0.25621 -0.24547 -0.24242 -0.23668 -0.22103 -0.21921 -0.21584 -0.20850 -0.20169 -0.09933 -0.06999 -0.05943 -0.05074 -0.04471 -0.03813 -0.03011 -0.02168 -0.01262 -0.00339 0.00977 0.01391 0.07029 0.07768 0.09120 0.09682 0.10435 0.10948 0.11093 0.11264 0.12078 0.12168 0.12356 0.13204 0.13566 0.13782 0.14007 0.14162 0.15691 0.16474 0.17235 0.17664 0.18937 0.19626 0.19974 0.20454 0.20911 0.21453 0.22251 0.22761 0.24370 0.24592 0.25362 0.25774 0.26160 0.27276 0.27478 0.27991 0.29324 0.29669 0.30257 0.30750 0.31166 0.32161 0.32532 0.33014 0.33533 0.33955 0.34260 0.34538 0.34759 0.34783 0.35417 0.35810 0.36445 0.36822 0.36933 0.37529 0.38212 0.38414 0.38794 0.39349 0.39643 0.40238 0.40624 0.40943 0.41403 0.42268 0.42476 0.42817 0.43562 0.43794 0.44840 0.45592 0.46699 0.47268 0.48292 0.48539 0.49714 0.49925 0.51220 0.51807 0.52345 0.53073 0.54622 0.55396 0.56536 0.57819 0.57974 0.58941 0.59920 0.60399 0.60954 0.61294 0.62196 0.62889 0.63317 0.64221 0.65065 0.65641 0.67834 0.68402 0.68834 0.69897 0.71200 0.71909 0.72718 0.73558 0.74649 0.76144 0.79589 0.79667 0.84164 0.85793 0.87729 0.89500 0.90582 0.90908 0.92879 0.93374 0.95522 0.96273 0.97268 0.98029 0.98466 0.99052 0.99549 1.01473 1.03167 1.06048 1.06106 1.08607 1.08927 1.11955 1.12493 1.13550 1.13986 1.14890 1.15969 1.18335 1.22049 1.23936 1.25816 1.26332 1.29941 1.32151 1.38112 1.43942 1.46450 1.52290 1.53496 5.08132 5.09038 5.09354 5.09576 5.10640 5.11703 5.12696 5.13945 5.16743 5.18031 5.21978 5.22526 7.33750 7.43470 7.49402 7.55207 22.28605 22.29112 22.44922 22.47654 22.49623 22.52384 22.53540 22.55919 22.56715 22.63042 22.63740 22.64256 22.64975 22.65807 22.66605 22.75697 22.77328 31.40577 31.55228 31.56072 191.57262 191.68776 191.76362 191.82673 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 S S S S 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 0.462475 0.452614 0.256742 0.310405 -0.801913 0.066514 0.064974 0.089100 -0.657984 -0.669362 -0.511255 -0.513166 -0.350808 -0.353138 0.367608 0.366816 -0.276541 -0.273595 -0.302223 -0.337694 -0.239879 -0.240393 -0.227332 -0.215441 0.232873 0.210301 0.219405 0.228110 0.273628 0.208666 0.210062 0.246402 0.249537 0.264274 0.259621 0.230695 0.232895 0.232483 0.234522 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 S S S N N N C C C C C C C C C C C C C C C C C 0.462475 0.452614 0.256742 0.310405 -0.801913 0.066514 0.064974 0.321973 -0.000168 0.022994 -0.511255 -0.513166 -0.350808 -0.353138 0.367608 0.366816 -0.030139 -0.024058 -0.037949 -0.078073 -0.009183 -0.007498 0.005151 0.019081 0.00000 1.03921508e+00 4.19192051e-01 6.09268018e-01 3.67475627e+02 2.64793631e+01 2.67310618e+02 2.46782454e+01 -1.28320819e+01 1.98585445e+02 -2.6068 -0.0019 -0.0017 -0.0009 3.5370 6.1822 13.8932 19.0419 32.5221 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.4208 18.8419 32.5166 39.0388 50.6225 55.7862 58.7673 104.7186 114.8282 146.5297 162.0446 184.3810 192.5958 198.3387 212.4848 227.1969 255.0359 276.4532 288.9328 293.2960 334.0210 346.2093 351.9829 373.2084 380.7042 406.6613 429.5725 430.9340 456.9716 481.2060 486.8467 506.2636 512.7876 540.0898 564.9354 575.0810 579.9275 592.8911 597.6780 605.3175 676.0705 678.7627 730.2680 731.5662 732.9490 764.3176 768.3084 822.4649 826.2694 847.8980 861.0544 865.9354 867.1057 875.7468 918.5012 931.8751 946.3817 949.1639 973.6405 984.4405 986.4660 1014.8220 1018.5363 1036.2466 1041.8144 1118.2503 1118.9331 1120.0022 1138.7297 1167.8853 1169.1349 1181.1841 1216.7056 1223.7993 1272.8199 1273.6574 1296.8076 1325.8219 1373.1122 1373.9716 1374.6806 1391.4977 1424.2627 1431.1912 1441.9799 1443.0362 1457.1788 1458.5516 1465.6572 1472.9351 1481.2811 1488.6905 1561.4323 1567.7133 1600.7800 1601.8116 2980.7680 2986.0682 3025.2874 3072.5908 3082.8461 3093.8789 3118.1042 3136.5167 3137.0936 3151.4850 3151.6817 3165.5321 3166.9133 3175.9648 3178.5896 7.4702 6.5322 5.9139 5.9351 5.5362 3.0196 5.0676 6.6376 6.2665 5.9964 6.2971 5.7580 6.2234 6.4420 1.3573 2.5160 1.1580 5.0771 6.8970 5.4871 10.2069 10.9790 4.3320 6.7992 8.0902 4.3166 3.1583 3.1813 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