Gaussian 09 GINC-KIMIK2069 CBGUSER 000291486 EM64L-G09RevD.01 9-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 358.30859999999973 0 1 AuxInfo=1/0/N:27,25,26,19,18,22,21,23,24,15,14,17,16,12,20,10,9,11,7,13,8,5,6,4,2,3,1/E:(2,3)(8,9)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,25.1,26.1/rA:42SO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4;s5s7;s8;s9;s6s10;s7s11;s4s5;s9;s10;s4;s13;s14;s15s18;s1;s16;s17s21;s20;s20;s23;s24;s25s26;s12;s6;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24407.inp" -scrdir="/scratch/" chk=000291486.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291486 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 2 3 6 20 7 13 16 8 13 11 29 8 12 9 10 14 11 15 12 28 17 18 30 19 31 21 32 22 33 19 34 35 23 24 22 36 37 25 38 26 39 27 40 27 41 42 1.4475 1.4441 1.7284 1.7242 1.4057 1.4538 1.3979 1.4004 1.3522 1.4187 1.0308 1.4256 1.4154 1.4355 1.4201 1.4211 1.4679 1.4229 1.3785 1.0939 1.4336 1.3782 1.0934 1.3798 1.0906 1.3676 1.0937 1.3639 1.091 1.4165 1.0892 1.0889 1.3998 1.3987 1.4388 1.089 1.0907 1.3972 1.0968 1.3981 1.095 1.3997 1.0893 1.3991 1.0896 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 2 3 3 6 7 7 13 8 1 1 11 4 4 8 5 5 7 8 8 10 9 9 11 6 6 10 7 7 11 4 4 5 9 9 18 10 10 19 4 4 21 13 13 22 14 14 19 15 15 18 1 1 23 16 16 22 17 17 21 20 20 25 20 20 26 23 23 27 24 24 27 25 25 26 1 1 1 1 1 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 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 25 25 25 26 26 26 27 27 27 3 6 20 6 20 20 13 16 16 13 11 29 29 8 12 12 7 9 9 10 14 14 11 15 15 10 12 12 11 28 28 5 17 17 18 30 30 19 31 31 21 32 32 22 33 33 19 34 34 18 35 35 23 24 24 22 36 36 21 37 37 25 38 38 26 39 39 27 40 40 27 41 41 26 42 42 120.9233 102.6877 109.7179 109.1087 109.5485 103.2493 106.4251 131.5259 122.0448 105.9772 125.8254 118.5609 115.499 105.5165 131.5289 122.9545 111.2812 129.1605 119.556 118.0609 121.5517 120.3873 120.0534 117.8604 122.086 117.8418 120.4456 121.7056 117.6411 119.3748 122.9218 110.7987 117.4208 131.7804 120.2044 118.224 121.5715 121.1368 119.511 119.3521 118.3931 117.4157 124.1907 119.5749 117.2169 123.208 119.9817 120.7136 119.3047 120.4294 120.473 119.0976 119.4173 120.5036 120.0783 121.2252 120.3274 118.447 121.3379 120.8848 117.7771 120.0139 120.1115 119.8736 119.9697 120.4636 119.5666 119.8518 120.024 120.1242 119.8952 119.9657 120.139 120.1904 119.9033 119.9063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2 2 3 3 20 20 2 2 3 3 6 6 13 13 16 16 7 7 16 16 7 7 13 13 13 13 8 8 1 1 29 29 4 4 12 12 4 4 8 8 5 5 7 7 8 8 14 14 8 8 10 10 9 9 15 15 9 9 11 11 6 6 10 10 4 4 5 5 9 9 30 30 10 10 31 31 4 4 32 32 13 13 33 33 14 14 34 34 1 1 24 24 1 1 23 23 16 16 36 36 20 20 38 38 20 20 39 39 23 23 40 40 24 24 41 41 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 6 6 6 6 6 6 20 20 20 20 20 20 7 7 7 7 13 13 13 13 16 16 16 16 8 8 13 13 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 19 19 19 19 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 11 29 11 29 11 29 23 24 23 24 23 24 8 12 8 12 5 17 5 17 21 32 21 32 7 9 4 17 10 12 10 12 5 9 5 9 11 28 11 28 10 14 10 14 11 15 11 15 18 30 18 30 6 12 6 12 19 31 19 31 7 28 7 28 22 33 22 33 19 34 19 34 18 35 18 35 22 36 22 36 21 37 21 37 15 35 15 35 25 38 25 38 26 39 26 39 17 37 17 37 27 40 27 40 27 41 27 41 26 42 26 42 25 42 25 42 -168.3871 7.5305 -38.9324 136.9851 77.5149 -106.5676 -5.9217 173.7487 -140.8765 38.7938 102.9884 -77.3412 0.2541 -179.8314 -178.9875 0.927 -0.0664 179.9982 179.2638 -0.6716 179.78 0.0274 0.6382 -179.1144 0.3261 -179.1132 -0.1556 179.7675 -157.6813 21.3704 26.2911 -154.6571 -0.3665 179.1338 179.7098 -0.79 179.4843 -3.3027 -0.6139 176.5991 -179.6395 0.4519 0.9611 -178.9476 0.1844 -179.9379 -179.9058 -0.0281 179.8812 0.0015 -0.0254 -179.9051 177.4031 -1.636 -2.4693 178.4916 0.065 -179.8483 179.9401 0.0268 -177.209 5.6844 1.8054 -175.3012 0.2997 -179.8657 -179.6193 0.2153 0.0434 -179.9092 179.919 -0.0336 -0.0486 179.9301 179.8648 -0.1564 -0.2379 179.996 179.4966 -0.2695 0.077 179.925 -179.7473 0.1008 -0.0068 -179.9859 179.9464 -0.0326 179.8779 0.2312 0.2062 -179.4405 -179.9653 -0.0721 -0.2972 179.5961 -0.1195 -179.9721 179.6509 -0.2017 0.0276 -179.9307 179.6752 -0.2831 0.1541 -179.7665 -179.7401 0.3393 -0.1707 179.8706 179.7876 -0.1711 0.0798 -179.9615 -179.9997 -0.041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 252 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 42 42 42 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= 19306 NPrTT= 99401 LenC2= 16315 LenP2D= 50393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.20D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 60 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00245 0.00297 0.01116 0.01372 0.01536 0.01628 0.01651 0.01687 0.01742 0.01775 0.01782 0.01832 0.01869 0.01927 0.01979 0.01991 0.02069 0.02079 0.02092 0.02099 0.02109 0.02112 0.02113 0.02116 0.02123 0.02142 0.02146 0.02163 0.02175 0.02220 0.02229 0.02302 0.02628 0.03079 0.03175 0.04338 0.05014 0.05496 0.07101 0.10522 0.10991 0.11920 0.15699 0.15839 0.15963 0.15991 0.15997 0.15999 0.16000 0.16003 0.16008 0.16018 0.16051 0.16092 0.16239 0.20456 0.20760 0.21990 0.22019 0.22023 0.22061 0.22479 0.22621 0.23316 0.24258 0.24404 0.24674 0.24895 0.25005 0.25299 0.26086 0.26697 0.27626 0.33274 0.34037 0.34097 0.34264 0.34419 0.34454 0.34682 0.34695 0.34730 0.34776 0.34867 0.34892 0.34918 0.34930 0.35126 0.35506 0.36508 0.38660 0.38794 0.39221 0.39519 0.39591 0.40139 0.41328 0.41737 0.41887 0.41971 0.42842 0.43458 0.43483 0.44498 0.45015 0.45300 0.45769 0.45891 0.47416 0.47567 0.48333 0.49962 0.50511 0.51972 0.55322 0.58754 0.68106 1.48519 4.25868 RFO step: Lambda=-1.45294008D-07. 1 2 3 0.00173778 0.00000521 0.00000000 0.00000183 0.00000118 0.00000118 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 3.11782 3.63349 7.09781 3.55364 2.63585 2.72780 2.62397 2.62904 2.58262 2.48315 1.97062 2.65738 2.78880 2.76033 2.71067 2.67546 2.83972 2.67976 2.90817 2.09337 2.68262 2.66286 2.06817 2.66475 2.07328 2.62617 2.07047 2.64330 2.06457 2.67791 2.06989 2.06953 2.65552 2.66172 2.71199 2.06537 2.06810 2.67016 2.07203 2.67183 2.06936 2.67461 2.06948 2.67517 2.06935 2.07026 1.83086 2.02048 1.81907 0.98745 1.58670 2.32050 1.85336 2.28799 2.14158 1.82853 1.38469 2.60296 1.97535 1.84957 2.23775 2.19457 1.95732 2.21575 2.10980 2.06331 2.12333 2.09649 2.10541 2.07040 2.10702 2.21075 1.99022 2.08220 1.94531 1.97797 1.88695 1.93588 2.05970 2.28760 2.09968 2.06412 2.11938 2.11231 2.09324 2.07757 2.06492 2.05018 2.16775 2.08393 2.06228 2.13696 2.09494 2.09428 2.09393 2.09209 2.09378 2.09730 2.05132 2.08459 2.14701 2.10974 2.06898 2.10445 2.10610 2.09237 2.08470 2.06359 2.08278 2.13680 2.06132 2.11460 2.10713 2.09616 2.09046 2.09657 2.09633 2.08891 2.09793 2.10196 2.09123 2.09000 -1.39264 2.83531 0.20172 -1.85351 1.14342 -0.91181 -0.06678 3.09922 -1.91029 1.25571 -2.65115 0.51484 -0.01256 -3.10166 3.10467 0.01557 0.00692 -3.13265 -3.11286 0.03076 -3.14055 -0.02568 -0.02676 3.08811 -0.01028 3.10452 0.00188 3.14110 -2.64333 0.50408 -0.01819 3.12921 0.01470 -3.10195 3.10548 -0.01117 -2.95523 -0.82190 0.24854 2.38188 3.07993 -0.07348 -0.09057 3.03920 -0.07327 3.09656 3.07996 -0.03339 -3.11177 0.02379 0.01778 -3.12985 -2.80492 0.33058 0.30783 -2.83985 0.02523 -3.10273 -3.08810 0.06713 2.74229 0.55732 -0.39396 -2.57893 -0.01271 3.13257 3.13140 -0.00652 0.00668 3.13890 -3.12868 0.00354 -0.00124 -3.13696 3.12684 -0.00888 0.00520 3.14085 -3.10772 0.02793 -0.00754 3.14029 3.13020 -0.00515 -0.01505 3.12065 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0.00001 -0.00004 0.00003 -0.00004 0.00009 -0.00006 0.00003 0.00002 -0.00004 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00007 -0.00006 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00004 0.00000 -0.00009 0.00009 -0.00002 -0.00004 0.00006 0.00254 -0.00014 0.00151 -0.00117 0.00382 0.00115 -0.00057 -0.00045 -0.00134 -0.00122 -0.00260 -0.00248 -0.00006 0.00026 0.00022 0.00054 0.00009 0.00010 -0.00016 -0.00016 -0.00022 -0.00036 0.00011 -0.00003 0.00004 0.00012 -0.00008 -0.00008 -0.00105 -0.00124 0.00026 0.00007 0.00002 -0.00006 -0.00028 -0.00036 -0.00164 -0.00155 -0.00126 -0.00117 0.00071 0.00081 0.00080 0.00090 0.00048 0.00019 0.00038 0.00009 -0.00017 -0.00015 -0.00007 -0.00005 -0.00237 -0.00218 -0.00208 -0.00188 -0.00006 -0.00009 -0.00035 -0.00038 0.00256 0.00230 0.00239 0.00213 0.00011 0.00011 0.00011 0.00011 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00006 0.00004 -0.00003 0.00000 0.00001 0.00014 0.00016 -0.00001 -0.00004 -0.00001 -0.00005 0.00002 0.00009 0.00001 0.00008 0.00013 0.00019 0.00001 0.00007 -0.00019 -0.00034 -0.00007 -0.00022 -0.00004 -0.00001 -0.00006 -0.00002 0.00008 0.00004 0.00002 -0.00002 0.00003 0.00004 0.00018 0.00019 -0.00011 -0.00007 -0.00007 -0.00003 0.00006 0.00002 0.00004 0.00001 3.11803 3.63330 7.09494 3.55368 2.63592 2.72784 2.62397 2.62902 2.58254 2.48320 1.97063 2.65742 2.78881 2.76026 2.71061 2.67554 2.83955 2.67985 2.90832 2.09337 2.68264 2.66275 2.06816 2.66464 2.07328 2.62617 2.07046 2.64326 2.06458 2.67799 2.06988 2.06953 2.65554 2.66167 2.71198 2.06537 2.06810 2.67014 2.07201 2.67188 2.06935 2.67464 2.06948 2.67510 2.06935 2.07025 1.83165 2.02330 1.81889 0.98700 1.58659 2.31830 1.85339 2.28805 2.14149 1.82859 1.38591 2.60351 1.97540 1.84952 2.23793 2.19444 1.95733 2.21557 2.10998 2.06343 2.12314 2.09656 2.10545 2.07029 2.10710 2.21084 1.98978 2.08255 1.94559 1.97813 1.88677 1.93584 2.05975 2.28759 2.09967 2.06399 2.11951 2.11236 2.09329 2.07745 2.06497 2.05026 2.16762 2.08394 2.06224 2.13699 2.09490 2.09437 2.09387 2.09211 2.09380 2.09725 2.05129 2.08462 2.14700 2.10976 2.06897 2.10444 2.10607 2.09239 2.08471 2.06358 2.08285 2.13674 2.06133 2.11460 2.10711 2.09618 2.09047 2.09654 2.09633 2.08882 2.09802 2.10194 2.09119 2.09005 -1.39010 2.83517 0.20323 -1.85468 1.14724 -0.91067 -0.06735 3.09876 -1.91163 1.25448 -2.65375 0.51236 -0.01262 -3.10140 3.10489 0.01611 0.00701 -3.13255 -3.11302 0.03060 -3.14077 -0.02604 -0.02665 3.08808 -0.01024 3.10464 0.00180 3.14102 -2.64438 0.50283 -0.01793 3.12928 0.01471 -3.10201 3.10519 -0.01153 -2.95687 -0.82345 0.24729 2.38071 3.08065 -0.07267 -0.08977 3.04010 -0.07279 3.09675 3.08034 -0.03330 -3.11194 0.02364 0.01771 -3.12990 -2.80730 0.32840 0.30575 -2.84173 0.02517 -3.10282 -3.08845 0.06675 2.74485 0.55962 -0.39157 -2.57680 -0.01260 3.13267 3.13151 -0.00641 0.00670 3.13892 -3.12869 0.00354 -0.00124 -3.13703 3.12687 -0.00891 0.00519 3.14086 -3.10758 0.02809 -0.00756 3.14024 3.13019 -0.00520 -0.01503 3.12074 3.13592 -0.01149 -3.11877 0.02679 -0.00264 -3.14027 3.11914 -0.04036 0.00347 3.12717 0.01184 -3.13593 -3.12371 0.01171 0.00130 -3.14019 3.13879 -0.00269 -0.00296 3.13331 -3.12673 0.00954 -0.00092 3.14113 3.14056 -0.00058 0.00178 -3.14027 -3.13447 0.00667 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000023 0.009831 0.001740 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.270057e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 2 3 6 20 7 13 16 8 13 11 29 8 12 9 10 14 11 15 12 28 17 18 30 19 31 21 32 22 33 19 34 35 23 24 22 36 37 25 38 26 39 27 40 27 41 42 1.6499 1.9228 3.756 1.8805 1.3948 1.4435 1.3885 1.3912 1.3667 1.314 1.0428 1.4062 1.4758 1.4607 1.4344 1.4158 1.5027 1.4181 1.5389 1.1078 1.4196 1.4091 1.0944 1.4101 1.0971 1.3897 1.0956 1.3988 1.0925 1.4171 1.0953 1.0951 1.4052 1.4085 1.4351 1.0929 1.0944 1.413 1.0965 1.4139 1.0951 1.4153 1.0951 1.4156 1.0951 1.0955 -DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 2 3 3 6 7 7 13 8 1 1 11 4 4 8 5 5 7 8 8 10 9 9 11 6 6 10 7 7 11 4 4 5 9 9 18 10 10 19 4 4 21 13 13 22 14 14 19 15 15 18 1 1 23 16 16 22 17 17 21 20 20 25 20 20 26 23 23 27 24 24 27 25 25 26 1 1 1 1 1 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 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 25 25 25 26 26 26 27 27 27 3 6 20 6 20 20 13 16 16 13 11 29 29 8 12 12 7 9 9 10 14 14 11 15 15 10 12 12 11 28 28 5 17 17 18 30 30 19 31 31 21 32 32 22 33 33 19 34 34 18 35 35 23 24 24 22 36 36 21 37 37 25 38 38 26 39 39 27 40 40 27 41 41 26 42 42 104.9007 115.765 104.2251 56.5768 90.9114 132.955 106.19 131.0921 122.7033 104.767 79.3366 149.1384 113.179 105.9728 128.2138 125.7399 112.1463 126.9534 120.8826 118.2191 121.6576 120.1198 120.6312 118.6252 120.7235 126.6669 114.0311 119.3012 111.4583 113.3294 108.1142 110.9175 118.0124 131.07 120.3026 118.2652 121.4313 121.0262 119.9335 119.0357 118.3112 117.4666 124.2029 119.4005 118.1602 122.4389 120.0312 119.9933 119.9733 119.8678 119.965 120.1664 117.5317 119.438 123.0145 120.8792 118.5437 120.5762 120.6705 119.8839 119.4447 118.2352 119.3346 122.4298 118.1048 121.1576 120.7297 120.1009 119.7744 120.1247 120.111 119.6857 120.2027 120.4333 119.8188 119.7479 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2 2 3 3 20 20 2 2 3 3 6 6 13 13 16 16 7 7 16 16 7 7 13 13 13 13 8 8 1 1 29 29 4 4 12 12 4 4 8 8 5 5 7 7 8 8 14 14 8 8 10 10 9 9 15 15 9 9 11 11 6 6 10 10 4 4 5 5 9 9 30 30 10 10 31 31 4 4 32 32 13 13 33 33 14 14 34 34 1 1 24 24 1 1 23 23 16 16 36 36 20 20 38 38 20 20 39 39 23 23 40 40 24 24 41 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 6 6 6 6 6 6 20 20 20 20 20 20 7 7 7 7 13 13 13 13 16 16 16 16 8 8 13 13 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 19 19 19 19 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 11 29 11 29 11 29 23 24 23 24 23 24 8 12 8 12 5 17 5 17 21 32 21 32 7 9 4 17 10 12 10 12 5 9 5 9 11 28 11 28 10 14 10 14 11 15 11 15 18 30 18 30 6 12 6 12 19 31 19 31 7 28 7 28 22 33 22 33 19 34 19 34 18 35 18 35 22 36 22 36 21 37 21 37 15 35 15 35 25 38 25 38 26 39 26 39 17 37 17 37 27 40 27 40 27 41 27 41 26 42 26 42 25 42 25 -79.7926 162.4514 11.5577 -106.1983 65.5131 -52.2429 -3.8261 177.5721 -109.4514 71.9468 -151.9 29.4982 -0.7196 -177.7121 177.8846 0.8921 0.3963 -179.4876 -178.3536 1.7625 -179.9402 -1.4715 -1.5332 176.9355 -0.5891 177.8759 0.108 179.972 -151.4516 28.8814 -1.0425 179.2905 0.842 -177.7288 177.9308 -0.64 -169.3224 -47.0914 14.2405 136.4715 176.4672 -4.2104 -5.1893 174.1331 -4.1983 177.4199 176.4685 -1.9133 -178.2912 1.3631 1.0186 -179.3271 -160.7103 18.941 17.6374 -162.7113 1.4454 -177.7735 -176.9349 3.8462 157.1216 31.9321 -22.5722 -147.7617 -0.728 179.4828 179.4158 -0.3734 0.383 179.8459 -179.2601 0.2027 -0.0713 -179.7347 179.1545 -0.5089 0.2977 179.9575 -178.0594 1.6004 -0.4323 179.9251 179.3475 -0.2951 -0.8624 178.8003 179.6746 -0.6627 -178.7 1.5239 -0.1521 -179.9283 178.7241 -2.2928 0.2028 179.1858 0.6809 -179.6749 -178.972 0.6722 0.0699 -179.9215 179.8387 -0.1527 -0.1713 179.5229 -179.1589 0.5353 -0.0464 179.9775 179.945 -0.0311 0.0985 -179.9253 -179.5941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.30859999999973 AuxInfo=1/0/N:27,25,26,19,18,22,21,23,24,15,14,17,16,12,20,10,9,11,7,13,8,5,6,4,2,3,1/E:(2,3)(8,9)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,25.1,26.1/rA:42SO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4;s5s7;s8;s9;s6s10;s7s11;s4s5;s9;s10;s4;s13;s14;s15s18;s1;s16;s17s21;s20;s20;s23;s24;s25s26;s12;s6;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.447493 0.000000 1.444096 2.515758 0.000000 5.599619 6.940715 4.957449 0.000000 6.754986 7.986573 6.531867 2.310424 0.000000 1.728449 2.486321 2.589820 4.987754 5.630627 0.000000 4.567289 5.853310 4.208943 1.405675 2.332922 3.703558 0.000000 5.459162 6.641338 5.379490 2.253951 1.400408 4.247800 1.425563 0.000000 5.272998 6.258848 5.554582 3.615917 2.561437 3.773653 2.472232 1.435540 0.000000 4.089424 4.937189 4.609042 4.185496 3.794533 2.472379 2.806863 2.448542 1.420085 0.000000 2.805536 3.843912 3.151791 3.753661 4.213085 1.418745 2.390368 2.830498 2.501822 1.467862 0.000000 3.172500 4.446514 2.888857 2.572402 3.677362 2.427998 1.415354 2.496113 2.904284 2.486322 1.378512 0.000000 6.816869 8.133286 6.320429 1.453774 1.352228 5.974275 2.290206 2.198215 3.605617 4.600541 4.611180 3.689560 0.000000 6.522619 7.393340 6.925039 4.741261 3.066076 4.937334 3.783545 2.493048 1.421101 2.465326 3.806861 4.325246 4.356319 0.000000 4.555506 5.050043 5.399126 5.604199 4.990261 2.887188 4.229687 3.740819 2.435119 1.422889 2.529453 3.787767 5.933925 2.804066 0.000000 5.876330 7.224373 4.934835 1.397922 3.627201 5.643489 2.556476 3.636136 4.952305 5.341258 4.620015 3.270887 2.494836 6.128399 6.760588 0.000000 8.047642 9.393152 7.406951 2.467450 2.543036 7.332942 3.629917 3.617400 4.998286 6.033537 6.000026 4.976415 1.433615 5.605503 7.357993 2.857078 0.000000 6.792521 7.441393 7.435976 5.995168 4.442290 5.131638 4.898802 3.747142 2.426838 2.832988 4.300696 5.148728 5.718480 1.378184 2.426974 7.358298 6.983081 0.000000 5.924531 6.373113 6.764539 6.357540 5.247803 4.266811 5.076893 4.236271 2.800985 2.441076 3.792430 4.927177 6.393032 2.420134 1.379802 7.630303 7.759223 1.416517 0.000000 1.724246 2.598537 2.593214 5.937814 6.978083 2.706777 4.977092 5.762895 5.582019 4.523480 3.468675 3.791776 7.059366 6.744044 4.943740 6.235009 8.247133 7.003062 6.195465 0.000000 7.219510 8.569350 6.228395 2.375446 4.152494 7.004829 3.737429 4.562499 5.967664 6.542771 5.940896 4.614063 2.819775 6.995789 7.964930 1.367609 2.443623 8.301872 8.729440 7.505943 0.000000 8.205112 9.568540 7.358152 2.778221 3.723203 7.751346 4.159356 4.553243 5.985057 6.837261 6.530953 5.325230 2.417729 6.769417 8.225318 2.445518 1.363854 8.135027 8.784471 8.425355 1.438780 0.000000 2.702502 2.906749 3.780779 7.282822 8.157917 3.622708 6.273588 6.922779 6.556458 5.418361 4.571767 5.105508 8.339744 7.573212 5.521358 7.617974 9.546049 7.622805 6.671350 1.399820 8.874040 9.766305 0.000000 2.716227 3.887869 3.042902 5.209451 6.313123 3.377180 4.452519 5.268101 5.340488 4.584944 3.597029 3.551016 6.275850 6.518049 5.271600 5.452893 7.356330 6.985997 6.430311 1.398739 6.624212 7.492265 2.424579 0.000000 4.003812 4.301240 4.939412 7.917285 8.690979 4.793474 6.998134 7.559405 7.220328 6.227018 5.536280 5.997307 8.876468 8.134590 6.311259 8.248839 10.015715 8.177347 7.316823 2.422485 9.417777 10.242503 1.397228 2.799755 0.000000 4.013383 5.017455 4.400685 6.063229 6.986255 4.610241 5.424333 6.078574 6.135438 5.515622 4.762067 4.743436 6.971354 7.160577 6.092617 6.303018 7.954423 7.585343 7.096178 2.421736 7.335316 8.101584 2.798705 1.398068 2.426100 0.000000 4.518318 5.181541 5.188136 7.383219 8.162105 5.197887 6.631293 7.184642 7.030144 6.266850 5.613344 5.844356 8.263012 7.942810 6.566154 7.672095 9.292325 8.157206 7.511359 2.794124 8.728827 9.486821 2.420362 2.421124 1.399656 1.399082 0.000000 2.842955 4.151236 2.101824 2.886175 4.503397 2.711196 2.172273 3.472015 3.996213 3.495789 2.176249 1.093907 4.232347 5.416956 4.700030 3.096328 5.350281 6.223116 5.918592 3.600873 4.457563 5.426370 4.980062 3.391060 5.929477 4.674451 5.801629 0.000000 2.398653 2.593509 3.427184 5.795495 6.170263 1.030755 4.454569 4.771927 4.027032 2.622468 2.081918 3.291677 6.667322 4.986112 2.524387 6.540627 8.061104 4.917049 3.849226 3.368776 7.892315 8.569784 3.976854 4.214628 5.164082 5.348986 5.748032 3.664275 0.000000 7.421891 8.372428 7.697932 4.794518 2.731406 5.894720 4.119335 2.701906 2.164445 3.441865 4.665015 4.945003 4.083430 1.093427 3.897220 6.187791 5.151900 2.161697 3.424487 7.598651 6.866791 6.419764 8.480407 7.227822 8.974272 7.799210 8.657136 6.013379 6.019459 0.000000 4.082333 4.305348 5.125870 6.269395 5.939861 2.537499 4.864970 4.621683 3.426971 2.177793 2.755606 4.127967 6.776908 3.894532 1.090586 7.304359 8.210289 3.412319 2.137395 4.542445 8.578282 8.979474 4.938386 5.144602 5.824985 5.999852 6.301121 4.867767 1.869023 4.987762 0.000000 5.178928 6.492362 4.084137 2.135047 4.444499 5.217868 2.834599 4.150265 5.305110 5.408259 4.423521 3.049239 3.463793 6.603429 6.786424 1.093731 3.949788 7.730018 7.807054 5.621999 2.178927 3.464232 7.011424 4.939286 7.713768 5.893081 7.229165 2.521338 6.159484 6.821625 7.176580 0.000000 8.960240 10.290552 8.401798 3.446977 2.833832 8.127968 4.452693 4.134040 5.395083 6.581441 6.750176 5.848663 2.162491 5.741717 7.820445 3.947652 1.091041 7.105939 8.043852 9.117312 3.453900 2.163420 10.376813 8.214752 10.796119 8.736378 10.041663 6.325697 8.792384 5.097267 8.748608 5.039827 0.000000 7.851911 8.451885 8.522822 6.889589 5.121281 6.190565 5.880130 4.638603 3.421270 3.922048 5.389833 6.216895 6.450898 2.149243 3.404742 8.274049 7.619577 1.089232 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0.59907 0.88455 0.96343 0.83338 0.11776 0.21044 0.26311 1.17443 0.81401 0.77672 0.31498 0.89542 0.80842 0.84781 -0.07922 0.11496 0.17870 1.17434 0.81396 0.75402 0.54834 0.94194 0.91698 0.77110 0.20646 0.10075 0.22231 1.17432 0.81399 0.74954 0.52746 0.91325 0.93313 0.79126 0.14090 0.07176 0.25082 1.17434 0.81419 0.76123 0.45971 0.95076 0.82864 0.82558 0.08676 0.09608 0.20446 1.17433 0.81408 0.75250 0.53976 0.89751 0.95473 0.78637 0.15669 0.02554 0.21772 1.17437 0.81410 0.75377 0.52431 0.90168 0.94962 0.77341 -0.02479 0.16281 0.21304 1.17437 0.81410 0.75390 0.52773 0.91391 0.93269 0.77762 0.10218 0.05032 0.22231 1.17421 0.81386 0.75122 0.50223 0.95116 0.86628 0.86325 -0.00594 0.22996 -0.08016 1.17432 0.81418 0.74889 0.52825 0.89635 0.94335 0.80005 -0.00774 0.12471 0.21749 1.17437 0.81415 0.75567 0.51133 0.92197 0.91937 0.78313 0.13597 -0.06986 0.23488 1.17437 0.81403 0.75480 0.54773 0.92231 0.74695 0.95060 0.09169 0.20557 0.06684 1.17437 0.81400 0.75725 0.51874 0.95309 0.75372 0.91528 0.17739 0.20744 -0.08140 1.17439 0.81413 0.75761 0.51244 0.94928 0.75816 0.91382 0.13617 0.23192 -0.04872 1.17438 0.81412 0.75760 0.51644 0.93378 0.75731 0.93041 0.03748 0.22924 0.07029 1.17442 0.81412 0.76053 0.52517 0.92113 0.74009 0.94895 -0.02300 0.22613 0.13061 0.50496 0.17198 0.47896 0.16143 0.51288 0.20057 0.52296 0.27435 0.51195 0.23229 0.51131 0.22761 0.51875 0.24379 0.51902 0.24777 0.51457 0.25354 0.51618 0.24288 0.50753 0.20759 0.51194 0.21702 0.51644 0.23768 0.51625 0.23726 0.51650 0.24014 -0.8163 0.2363 4.2485 4.3327 -142.8350 -163.6907 -160.7593 -19.5225 -7.9283 -13.9469 12.9267 -7.9290 -4.9977 -19.5225 -7.9283 -13.9469 77.5259 84.0384 85.7850 53.1893 -19.2518 100.1145 -8.6398 7.7082 13.8401 34.0669 -7491.6054 -3864.0362 -1830.9998 -727.5195 -41.8208 -722.4859 383.2083 -125.5271 453.5979 -2114.6588 -1697.6422 -1093.3962 1.6685 41.9643 -207.7269 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.30859999999973 AuxInfo=1/0/N:27,25,26,19,18,22,21,23,24,15,14,17,16,20,10,9,13,11,8,7,12,6,5,4,2,3,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2,25.1,27.3/rA:42S3O1ONN2N2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;;s4;s5s7;s8;s9;s6s10;s3s7s11;s4s5;s9;s10;s4;s13;s14;s15s18;s1;s16;s17s21;s20;s20;s23;s24;s25s26;s12;s6;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.649878 0.000000 1.922762 2.837358 0.000000 4.409560 4.038804 3.151875 0.000000 6.168003 6.183337 4.455351 2.315186 0.000000 3.755997 4.713491 3.138250 4.885802 5.533682 0.000000 3.956847 4.073968 2.391442 1.394832 2.321204 3.632724 0.000000 5.187884 5.459381 3.416963 2.236635 1.391226 4.173899 1.406227 0.000000 5.645636 6.259478 3.841741 3.630408 2.551960 3.768286 2.493945 1.460702 0.000000 5.019277 5.886024 3.431747 4.230984 3.806721 2.518555 2.863503 2.484490 1.434423 0.000000 3.742682 4.592206 2.490625 3.841435 4.269223 1.314024 2.491561 2.892305 2.551908 1.502713 0.000000 2.840124 3.325049 1.511756 2.582663 3.738909 2.396248 1.475767 2.565095 3.018527 2.624887 1.538938 0.000000 5.768143 5.457136 4.309552 1.443491 1.366665 5.861786 2.269802 2.184615 3.611701 4.630935 4.682246 3.718016 0.000000 6.993154 7.641271 5.146220 4.738238 3.042749 4.963355 3.789630 2.511758 1.415794 2.469867 3.847569 4.430280 4.347453 0.000000 5.977241 7.038393 4.532678 5.641865 4.999184 3.036358 4.278617 3.777830 2.453055 1.418068 2.538986 3.910729 5.959065 2.824620 0.000000 4.175838 3.325738 3.495004 1.388546 3.628790 5.522248 2.533694 3.607014 4.954332 5.374426 4.691733 3.222419 2.485475 6.113228 6.785250 0.000000 6.713481 6.138241 5.448288 2.454323 2.536177 7.201118 3.601118 3.588582 4.985213 6.048860 6.061596 4.985131 1.419582 5.572403 7.366185 2.861931 0.000000 7.700114 8.548974 5.932395 6.027030 4.450410 5.231491 4.941555 3.797622 2.450174 2.846786 4.348483 5.285452 5.741983 1.409124 2.446810 7.377119 6.981071 0.000000 7.257180 8.285270 5.674350 6.406579 5.264156 4.433445 5.139061 4.292721 2.832715 2.461857 3.837939 5.076598 6.427836 2.447960 1.410127 7.667134 7.771393 1.417089 0.000000 1.880505 2.789842 2.710782 5.190169 6.795448 5.222053 4.916613 5.979539 6.447971 5.985602 5.007347 4.122262 6.369912 7.647708 6.855357 4.907971 7.170761 8.341943 7.985896 0.000000 5.387431 4.343058 4.799993 2.385308 4.175412 6.896881 3.736577 4.557524 5.991593 6.598601 6.035184 4.594964 2.827735 6.999648 8.012341 1.389711 2.462540 8.339904 8.786187 5.893007 0.000000 6.551388 5.676583 5.643391 2.784813 3.752666 7.636696 4.155861 4.553968 6.008590 6.889111 6.622154 5.329126 2.433385 6.773966 8.269903 2.457243 1.398774 8.171836 8.836634 6.963849 1.435122 0.000000 2.820283 2.958165 3.660780 5.431152 7.210250 6.407495 5.511782 6.622117 7.318947 7.054216 6.096444 4.978465 6.557302 8.503889 8.041045 4.852887 7.100014 9.334983 9.123934 1.405241 5.554642 6.661585 0.000000 2.850233 4.105134 3.242923 6.033271 7.281007 5.434249 5.545224 6.385329 6.585855 6.024606 5.252029 4.713678 7.079936 7.646084 6.651611 5.996247 7.981764 8.148622 7.694149 1.408519 7.017453 7.952866 2.472952 0.000000 4.140295 4.362842 4.774994 6.468649 8.060276 7.591634 6.596996 7.571651 8.230611 8.036750 7.226246 6.178817 7.435217 9.300327 8.944872 5.931248 7.872044 10.094772 9.928317 2.418670 6.462623 7.434355 1.412986 2.841866 0.000000 4.161044 5.204578 4.464750 6.978428 8.122768 6.796135 6.624615 7.366479 7.590176 7.156034 6.534474 5.968991 7.896654 8.527881 7.728316 6.892179 8.670252 9.016071 8.641560 2.420591 7.748140 8.603041 2.841059 1.413871 2.457035 0.000000 4.667759 5.305956 5.102837 7.169045 8.480869 7.756741 7.087517 7.905811 8.351075 8.080279 7.413164 6.600163 8.056947 9.310378 8.805291 6.862853 8.619477 9.948406 9.709893 2.787656 7.502742 8.368032 2.450648 2.451796 1.415341 1.415639 0.000000 2.667753 2.797258 2.133005 2.903652 4.435661 2.500620 2.167912 3.392035 3.935380 3.466681 2.157671 1.107763 4.193956 5.346961 4.677897 3.163074 5.320701 6.187959 5.911824 4.291169 4.525452 5.447402 5.052524 5.093593 6.375078 6.407742 6.954137 0.000000 4.681811 5.729613 4.030297 5.752633 6.098377 1.042807 4.435218 4.726876 4.017658 2.633498 1.973018 3.334249 6.599876 5.003365 2.635360 6.491514 7.975916 4.991024 3.982227 6.039388 7.854781 8.515597 7.291695 6.071378 8.415946 7.391332 8.457735 3.519572 0.000000 7.613510 8.105992 5.729055 4.779197 2.702091 5.894799 4.112508 2.715242 2.160964 3.450139 4.710498 5.037571 4.065387 1.094426 3.918783 6.161087 5.106633 2.189022 3.449547 8.177448 6.856273 6.411467 8.896431 8.243192 9.635959 9.039810 9.701444 5.934661 6.019565 0.000000 5.917814 7.112193 4.754704 6.318548 5.957718 2.765205 4.925269 4.663535 3.452352 2.183415 2.755457 4.246193 6.811321 3.921509 1.097133 7.341393 8.230008 3.435294 2.166550 6.846012 8.638078 9.034975 8.126296 6.556401 9.043696 7.673856 8.843342 4.873554 2.077078 5.015700 0.000000 3.292712 2.259295 3.065437 2.128825 4.441280 5.103281 2.811907 4.115884 5.301477 5.435347 4.485313 2.962305 3.453687 6.583521 6.804519 1.095647 3.955630 7.743044 7.839152 4.186245 2.200808 3.476853 4.161921 5.387000 5.377547 6.367188 6.361694 2.655427 6.125132 6.791013 7.207569 0.000000 7.733054 7.219081 6.363182 3.440231 2.833862 8.002438 4.431331 4.117058 5.385640 6.597631 6.812945 5.874633 2.161646 5.711960 7.830257 3.954155 1.092526 7.104055 8.054506 8.126252 3.468622 2.188523 8.057421 8.855089 8.743951 9.478893 9.426875 6.282646 8.705323 5.055630 8.769238 5.047230 0.000000 8.761130 9.603246 6.967758 6.910851 5.118018 6.305886 5.915740 4.683042 3.442057 3.942107 5.443619 6.353236 6.461763 2.174522 3.438991 8.282480 7.600539 1.095336 2.181476 9.324574 9.160992 8.864369 10.291137 9.075062 10.984679 9.861815 10.785879 7.261027 6.010306 2.527443 4.337231 8.718078 7.582838 0.000000 8.058250 9.180790 6.571015 7.490509 6.341053 5.106404 6.205507 5.387561 3.927772 3.450824 4.712406 6.041499 7.519606 3.440561 2.174965 8.735337 8.856204 2.183394 1.095148 8.747846 9.871523 9.930135 9.943456 8.334216 10.704936 9.239517 10.384939 6.839608 4.479714 4.358750 2.489656 8.866922 9.112872 2.514665 0.000000 5.625114 4.349542 5.387186 3.372084 5.266416 7.548891 4.653661 5.589440 7.001422 7.508269 6.806464 5.312505 3.920625 8.056592 8.920548 2.139477 3.451319 9.379482 9.764737 6.056140 1.092948 2.202241 5.509825 7.286326 6.379818 7.955192 7.556126 5.090002 8.545669 7.941528 9.477246 2.528553 4.376775 10.222482 10.841586 0.000000 7.497668 6.519022 6.681869 3.878871 4.679414 8.720315 5.249277 5.592080 7.035797 7.963347 7.715606 6.414195 3.428053 7.718606 9.334815 3.438122 2.163262 9.125032 9.854544 7.813789 2.191214 1.094394 7.367569 8.827830 8.038399 9.386401 9.025415 6.493258 9.603297 7.266582 10.117438 4.378296 2.530228 9.760968 10.945720 2.529126 0.000000 2.900521 2.405989 3.860957 5.110024 7.108469 6.544860 5.395686 6.613011 7.471293 7.278561 6.232388 4.951817 6.288664 8.713855 8.381980 4.290278 6.704181 9.648553 9.497868 2.164869 4.874709 6.091457 1.096469 3.451068 2.204641 3.936892 3.459880 4.841511 7.502713 9.053084 8.512479 3.530010 7.706514 10.625885 10.376896 4.677552 6.741661 0.000000 2.983191 4.498302 3.160054 6.196745 7.242531 4.784671 5.472149 6.203074 6.170870 5.434104 4.717468 4.497708 7.224457 7.192335 5.883003 6.353426 8.270801 7.536602 6.939001 2.186128 7.497463 8.388384 3.462156 1.095061 3.936817 2.186433 3.448588 4.944113 5.288283 7.898987 5.675696 5.762361 9.119290 8.465001 7.496492 7.871578 9.331829 4.346136 0.000000 4.995621 4.921913 5.645401 6.949461 8.597956 8.532959 7.265798 8.249727 9.026439 8.934995 8.127621 6.976818 7.850067 10.081562 9.906070 6.264056 8.102858 10.950810 10.866289 3.415084 6.576045 7.520388 2.175466 3.936981 1.095123 3.448576 2.181352 7.117697 9.394955 10.333808 10.053675 5.765038 8.947647 11.821838 11.675528 6.347579 7.990555 2.544932 5.031933 0.000000 5.025278 6.203397 5.173301 7.770552 8.696863 7.246108 7.306467 7.909471 7.966021 7.488280 7.010952 6.642407 8.607119 8.783955 7.882916 7.811555 9.432252 9.127772 8.699154 3.416941 8.692116 9.470415 3.936095 2.175248 3.448988 1.095054 2.182399 7.167225 7.716344 9.325773 7.775725 7.334259 10.182968 9.909250 9.190802 8.958340 10.265684 5.031902 2.515786 4.352763 0.000000 5.763241 6.357072 6.134957 8.078305 9.289514 8.794848 8.045296 8.790071 9.222854 9.006818 8.423278 7.632618 8.873043 10.100282 9.684378 7.771370 9.356093 10.713079 10.513037 3.883189 8.307677 9.095931 3.441486 3.442144 2.178401 2.177905 1.095532 8.023841 9.463895 10.444013 9.735166 7.330887 10.103894 11.495041 11.153886 8.328950 9.681286 4.368897 4.352332 2.509731 2.510116 0.000000 0.2214223 0.1382412 0.1033992 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= 297 297 297 297 297 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 19306 NPrTT= 99401 LenC2= 16221 LenP2D= 49772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 2.88D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 294 294 294 294 294 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1519.56702322977 -1519.46183891178 0.105184317990 -1520.01149741642 -0.549658504644 -1520.03612587420 -0.024628457776 -1520.21920502644 -0.183079152244 -1520.23404179568 -0.014836769236 -1520.23659973954 -0.002557943864 -1520.23701378972 -0.000414050176 -1520.23705573293 -0.000041943212 -1520.23705998395 -0.000004251021 -1520.23720041026 -0.000140426312 -1520.23721595369 -0.000015543430 -1520.23721233041 0.000003623286 -1520.23721643872 -0.000004108309 -1520.23721655907 -0.000000120351 -1520.23721656330 -0.000000004230 -1520.23721656352 -0.000000000226 -1520.23721656359 -0.000000000070 -1520.23721656361 -0.000000000017 -1520.23721656 19 1.515655255679e+03 -8.550338703521e+03 3.017881797122e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306922 IEndB= 306922 NGot= 402653184 MDV= 402458075 LenX= 402458075 LenY= 402362770 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. -3.21166644e-01 9.29600649e-02 1.67148451e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008133566 0.103646898 0.054450509 -0.148722438 -0.015350388 -0.103500795 0.134650075 -0.127433259 -0.009674639 -0.001317093 -0.002857105 -0.001062682 0.000973387 0.006990654 -0.000174173 0.019949620 0.043819680 -0.014957143 0.003653708 0.005046431 0.002073432 0.008345238 -0.006445675 0.003593311 0.017143243 0.001128834 0.004833791 -0.010355033 -0.012277503 -0.001369717 -0.013986103 0.007419486 -0.003046445 0.023239975 -0.013280707 0.006061902 -0.003207738 -0.004056323 -0.000907460 0.013116861 -0.005030568 0.004592744 -0.005004560 -0.013589147 -0.001605086 -0.015280024 0.008608706 -0.005019029 -0.012660135 0.028369781 -0.004709460 -0.005839462 0.011825879 -0.002369836 -0.003731317 0.012709482 -0.002337726 -0.018122037 0.005769516 0.059047372 0.014109620 -0.005693812 0.004868496 0.007259698 -0.023825400 0.002928649 -0.013240345 0.001325878 -0.014026842 0.017933919 -0.002643913 -0.002397486 -0.006414927 0.000684002 0.002086938 0.005292781 0.000517368 0.004945906 -0.003580239 0.001594514 0.011459727 -0.003960131 0.002210855 -0.001815695 -0.003783943 -0.013466468 0.004453189 0.000713943 -0.000577423 0.000235740 -0.004443695 0.001534764 -0.000032195 0.000217065 0.000864221 0.000085113 0.001089351 0.000651215 0.000344012 0.000995851 0.003926899 0.000266264 -0.003856139 0.001940361 -0.001369741 -0.001774891 -0.003505121 -0.000628758 0.002808105 0.000723067 0.000918454 0.001881007 -0.000453320 -0.000698792 -0.000590882 -0.001053897 -0.000292706 -0.003487247 0.000191130 0.000132339 0.002702509 -0.000127843 0.001857686 -0.000851144 0.000168254 0.002760833 0.148722438 0.027292371 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1520.36867581275 -1520.36873119104 -0.000055378295 -1520.36869137418 0.000039816865 -1520.36873170224 -0.000040328056 -1520.36873417998 -0.000002477749 -1520.36873422256 -0.000000042571 -1520.36873424372 -0.000000021168 -1520.36873424489 -0.000000001164 -1520.36873424507 -0.000000000182 -1520.36873424510 -0.000000000031 -1520.36873425 10 1.513818754921e+03 -8.459619119939e+03 2.975160141236e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306922 IEndB= 306922 NGot= 402653184 MDV= 402458075 LenX= 402458075 LenY= 402362770 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 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 41 H 1S 2S 42 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 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 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|41 H 1S|2S|42 H 1S|2S 0.74129 1.22694 0.98288 1.00155 1.16823 0.80832 1.79539 1.79163 1.79969 0.21037 0.21093 0.20955 0.66406 0.61580 0.72700 0.43700 0.30661 0.53392 1.13283 0.85898 0.97548 1.02140 1.03279 0.94516 1.28530 0.42669 0.36965 0.54250 1.13279 0.85890 0.97350 0.96878 1.08545 1.09368 1.09403 0.39727 0.41883 0.37954 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-0.000005988 0.000001006 358.30859999999973 AuxInfo=1/0/N:27,25,26,19,18,22,21,23,24,15,14,17,16,20,10,9,13,11,8,7,12,6,5,4,2,3,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2,25.1,27.3/rA:42S3O1ONN2N2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;;s4;s5s7;s8;s9;s6s10;s3s7s11;s4s5;s9;s10;s4;s13;s14;s15s18;s1;s16;s17s21;s20;s20;s23;s24;s25s26;s12;s6;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000291486 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C21H15N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 358.30859999999973 0 1 AuxInfo=1/0/N:27,25,26,19,18,22,21,23,24,15,14,17,16,20,10,9,13,11,8,7,12,6,5,4,2,3,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2,25.1,27.3/rA:42S3O1ONN2N2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;;s4;s5s7;s8;s9;s6s10;s3s7s11;s4s5;s9;s10;s4;s13;s14;s15s18;s1;s16;s17s21;s20;s20;s23;s24;s25s26;s12;s6;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31696.inp" -scrdir="/scratch/" chk=000291486-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 000291486 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000242 0.000045 0.084845 0.026664 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.392942e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2450.2715214797 308 720 308 97 97 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.30859999999973 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3.742681 4.592206 2.490625 3.841435 4.269224 1.314025 2.491560 2.892306 2.551909 1.502713 0.000000 2.840123 3.325048 1.511756 2.582663 3.738909 2.396249 1.475767 2.565096 3.018528 2.624888 1.538938 0.000000 5.768142 5.457136 4.309551 1.443491 1.366665 5.861786 2.269802 2.184614 3.611700 4.630935 4.682246 3.718016 0.000000 6.993154 7.641271 5.146220 4.738238 3.042749 4.963356 3.789630 2.511758 1.415794 2.469867 3.847570 4.430281 4.347453 0.000000 5.977241 7.038393 4.532678 5.641865 4.999184 3.036358 4.278617 3.777830 2.453055 1.418068 2.538986 3.910729 5.959064 2.824620 0.000000 4.175837 3.325738 3.495004 1.388546 3.628790 5.522248 2.533694 3.607014 4.954332 5.374426 4.691733 3.222418 2.485475 6.113228 6.785250 0.000000 6.713480 6.138241 5.448287 2.454323 2.536177 7.201118 3.601118 3.588582 4.985212 6.048860 6.061596 4.985131 1.419582 5.572403 7.366185 2.861932 0.000000 7.700113 8.548974 5.932395 6.027030 4.450409 5.231491 4.941555 3.797622 2.450174 2.846785 4.348483 5.285453 5.741982 1.409123 2.446810 7.377119 6.981070 0.000000 7.257179 8.285269 5.674350 6.406579 5.264156 4.433445 5.139062 4.292721 2.832716 2.461857 3.837940 5.076599 6.427836 2.447960 1.410127 7.667135 7.771394 1.417089 0.000000 1.880505 2.789842 2.710782 5.190169 6.795449 5.222053 4.916614 5.979539 6.447971 5.985603 5.007347 4.122261 6.369912 7.647708 6.855357 4.907971 7.170761 8.341943 7.985896 0.000000 5.387430 4.343058 4.799992 2.385308 4.175412 6.896881 3.736577 4.557523 5.991593 6.598601 6.035183 4.594964 2.827735 6.999648 8.012340 1.389711 2.462540 8.339903 8.786187 5.893008 0.000000 6.551388 5.676583 5.643391 2.784813 3.752666 7.636696 4.155861 4.553968 6.008590 6.889112 6.622154 5.329126 2.433386 6.773966 8.269903 2.457244 1.398775 8.171837 8.836635 6.963849 1.435121 0.000000 2.820283 2.958164 3.660780 5.431151 7.210250 6.407495 5.511781 6.622118 7.318948 7.054216 6.096443 4.978464 6.557301 8.503889 8.041046 4.852887 7.100014 9.334983 9.123934 1.405242 5.554642 6.661584 0.000000 2.850232 4.105133 3.242922 6.033271 7.281007 5.434248 5.545224 6.385329 6.585856 6.024606 5.252029 4.713677 7.079936 7.646083 6.651611 5.996246 7.981763 8.148622 7.694149 1.408519 7.017453 7.952866 2.472952 0.000000 4.140296 4.362842 4.774994 6.468649 8.060276 7.591634 6.596996 7.571651 8.230611 8.036750 7.226246 6.178816 7.435217 9.300327 8.944872 5.931248 7.872044 10.094772 9.928317 2.418670 6.462623 7.434355 1.412987 2.841866 0.000000 4.161044 5.204578 4.464750 6.978428 8.122769 6.796135 6.624615 7.366479 7.590177 7.156035 6.534474 5.968991 7.896654 8.527881 7.728317 6.892179 8.670252 9.016072 8.641561 2.420591 7.748140 8.603041 2.841059 1.413871 2.457035 0.000000 4.667758 5.305955 5.102837 7.169045 8.480870 7.756741 7.087517 7.905812 8.351075 8.080279 7.413164 6.600162 8.056947 9.310377 8.805291 6.862853 8.619477 9.948406 9.709894 2.787656 7.502743 8.368031 2.450648 2.451796 1.415341 1.415639 0.000000 2.667752 2.797258 2.133004 2.903652 4.435661 2.500620 2.167912 3.392036 3.935380 3.466681 2.157670 1.107762 4.193955 5.346961 4.677896 3.163074 5.320701 6.187958 5.911824 4.291168 4.525452 5.447402 5.052524 5.093592 6.375078 6.407741 6.954137 0.000000 4.681810 5.729612 4.030297 5.752633 6.098377 1.042806 4.435218 4.726876 4.017658 2.633497 1.973018 3.334249 6.599875 5.003366 2.635360 6.491513 7.975915 4.991024 3.982227 6.039388 7.854780 8.515597 7.291695 6.071377 8.415946 7.391332 8.457735 3.519571 0.000000 7.613510 8.105992 5.729055 4.779197 2.702091 5.894799 4.112509 2.715242 2.160964 3.450140 4.710498 5.037572 4.065388 1.094426 3.918782 6.161088 5.106633 2.189022 3.449547 8.177449 6.856273 6.411467 8.896432 8.243192 9.635959 9.039811 9.701444 5.934661 6.019565 0.000000 5.917814 7.112192 4.754705 6.318548 5.957718 2.765205 4.925270 4.663536 3.452353 2.183415 2.755457 4.246194 6.811321 3.921509 1.097133 7.341392 8.230008 3.435294 2.166550 6.846012 8.638078 9.034975 8.126297 6.556401 9.043696 7.673857 8.843343 4.873554 2.077078 5.015700 0.000000 3.292712 2.259296 3.065437 2.128825 4.441280 5.103281 2.811907 4.115885 5.301478 5.435347 4.485313 2.962305 3.453687 6.583522 6.804520 1.095646 3.955630 7.743044 7.839153 4.186245 2.200808 3.476853 4.161921 5.387000 5.377547 6.367188 6.361694 2.655428 6.125132 6.791014 7.207569 0.000000 7.733053 7.219080 6.363182 3.440231 2.833862 8.002438 4.431331 4.117057 5.385640 6.597631 6.812945 5.874633 2.161646 5.711960 7.830257 3.954155 1.092525 7.104055 8.054506 8.126251 3.468621 2.188523 8.057421 8.855089 8.743950 9.478893 9.426874 6.282646 8.705323 5.055630 8.769238 5.047230 0.000000 8.761129 9.603246 6.967757 6.910851 5.118018 6.305886 5.915740 4.683041 3.442057 3.942106 5.443619 6.353236 6.461762 2.174521 3.438990 8.282479 7.600538 1.095336 2.181476 9.324574 9.160991 8.864369 10.291137 9.075061 10.984679 9.861815 10.785878 7.261026 6.010305 2.527443 4.337231 8.718078 7.582838 0.000000 8.058249 9.180790 6.571015 7.490509 6.341053 5.106404 6.205507 5.387561 3.927772 3.450824 4.712406 6.041499 7.519605 3.440561 2.174964 8.735337 8.856204 2.183394 1.095148 8.747846 9.871523 9.930135 9.943456 8.334216 10.704936 9.239517 10.384939 6.839607 4.479714 4.358749 2.489657 8.866922 9.112872 2.514664 0.000000 5.625114 4.349543 5.387187 3.372085 5.266416 7.548892 4.653662 5.589440 7.001422 7.508270 6.806465 5.312506 3.920625 8.056592 8.920548 2.139478 3.451319 9.379482 9.764738 6.056141 1.092949 2.202241 5.509826 7.286326 6.379818 7.955192 7.556126 5.090003 8.545670 7.941529 9.477247 2.528553 4.376775 10.222482 10.841586 0.000000 7.497668 6.519022 6.681868 3.878870 4.679414 8.720315 5.249276 5.592080 7.035797 7.963347 7.715605 6.414194 3.428053 7.718606 9.334814 3.438122 2.163262 9.125031 9.854544 7.813789 2.191214 1.094393 7.367569 8.827830 8.038399 9.386401 9.025415 6.493258 9.603296 7.266582 10.117437 4.378296 2.530227 9.760967 10.945719 2.529125 0.000000 2.900521 2.405988 3.860957 5.110024 7.108470 6.544860 5.395686 6.613011 7.471293 7.278561 6.232387 4.951816 6.288664 8.713855 8.381980 4.290278 6.704181 9.648553 9.497868 2.164869 4.874710 6.091456 1.096469 3.451068 2.204642 3.936893 3.459880 4.841511 7.502713 9.053085 8.512479 3.530010 7.706513 10.625884 10.376896 4.677552 6.741661 0.000000 2.983191 4.498302 3.160054 6.196745 7.242531 4.784671 5.472149 6.203074 6.170870 5.434104 4.717468 4.497708 7.224457 7.192334 5.883003 6.353426 8.270801 7.536601 6.939001 2.186128 7.497463 8.388384 3.462157 1.095061 3.936818 2.186434 3.448588 4.944113 5.288282 7.898987 5.675696 5.762362 9.119289 8.465000 7.496491 7.871579 9.331829 4.346137 0.000000 4.995621 4.921913 5.645400 6.949461 8.597956 8.532959 7.265798 8.249727 9.026440 8.934995 8.127621 6.976818 7.850066 10.081562 9.906070 6.264056 8.102857 10.950810 10.866290 3.415084 6.576045 7.520388 2.175466 3.936981 1.095123 3.448577 2.181352 7.117697 9.394955 10.333808 10.053675 5.765038 8.947647 11.821838 11.675528 6.347579 7.990555 2.544932 5.031934 0.000000 5.025278 6.203397 5.173301 7.770552 8.696864 7.246108 7.306467 7.909471 7.966021 7.488281 7.010952 6.642407 8.607119 8.783955 7.882917 7.811556 9.432251 9.127772 8.699154 3.416941 8.692117 9.470416 3.936096 2.175249 3.448989 1.095054 2.182399 7.167225 7.716344 9.325774 7.775725 7.334260 10.182968 9.909249 9.190802 8.958341 10.265684 5.031903 2.515787 4.352763 0.000000 5.763241 6.357072 6.134957 8.078305 9.289514 8.794848 8.045296 8.790071 9.222855 9.006818 8.423278 7.632617 8.873043 10.100282 9.684378 7.771370 9.356093 10.713078 10.513037 3.883189 8.307678 9.095932 3.441486 3.442145 2.178402 2.177904 1.095533 8.023841 9.463894 10.444013 9.735166 7.330888 10.103893 11.495040 11.153886 8.328951 9.681287 4.368898 4.352332 2.509732 2.510115 0.000000 C21H15N3O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.30859999999973 AuxInfo=1/0/N:27,25,26,19,18,22,21,23,24,15,14,17,16,20,10,9,13,11,8,7,12,6,5,4,2,3,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2,25.1,27.3/rA:42S3O1ONN2N2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;;s4;s5s7;s8;s9;s6s10;s3s7s11;s4s5;s9;s10;s4;s13;s14;s15s18;s1;s16;s17s21;s20;s20;s23;s24;s25s26;s12;s6;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2214223 0.1382412 0.1033992 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= 19306 NPrTT= 99401 LenC2= 16221 LenP2D= 49772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 2.88D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 292 292 294 294 294 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1519.79912977152 -1519.08893428362 0.710195487903 -1518.46678826698 0.622146016639 -1519.68578944081 -1.219001173828 -1520.20492048738 -0.519131046579 -1520.33986950190 -0.134949014517 -1520.36025784548 -0.020388343582 -1520.36606258305 -0.005804737569 -1520.36807184828 -0.002009265225 -1520.36840827109 -0.000336422813 -1520.36846958509 -0.000061314002 -1520.36847431531 -0.000004730221 -1520.36874443494 -0.000270119631 -1520.36875320443 -0.000008769484 -1520.36873968102 0.000013523407 -1520.36875479867 -0.000015117651 -1520.36875665348 -0.000001854811 -1520.36875668405 -0.000000030571 -1520.36875668510 -0.000000001045 -1520.36875668537 -0.000000000268 -1520.36875668535 0.000000000016 -1520.36875668540 -0.000000000051 -1520.36875669 22 1.513818669649e+03 -8.459619095394e+03 2.975160147580e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307426 IEndB= 307426 NGot= 939524096 MDV= 939328483 LenX= 939328483 LenY= 939233178 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523364 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= 730000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 1.09D+03 1.53D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 3.24D+02 2.44D+00. 126 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 1.47D+00 1.12D-01. 126 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 1.12D-03 3.29D-03. 111 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 3.71D-07 4.01D-05. 23 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 3.56D-11 3.82D-07. 3 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 6.56D-15 4.88D-09. InvSVY: IOpt=1 It= 1 EMax= 3.74D-14 Solved reduced A of dimension 641 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 306.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.660 -42.946 362.101 -25.831 -5.359 206.480 659.500 -123.968 770.256 -147.303 -13.317 483.656 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7484.600S 2018-04-11T03:50:49.000+02:00 -88.22291 -18.78859 -18.76575 -14.08363 -13.99829 -13.99119 -9.97338 -9.97226 -9.96748 -9.95286 -9.95137 -9.94163 -9.93817 -9.93597 -9.93028 -9.93001 -9.92993 -9.92964 -9.92943 -9.92886 -9.92326 -9.92219 -9.92106 -9.92033 -9.91760 -9.91711 -9.91072 -7.81754 -5.83818 -5.83664 -5.83030 -0.95594 -0.93622 -0.89268 -0.84347 -0.83793 -0.80255 -0.78886 -0.76711 -0.72901 -0.71652 -0.69943 -0.69827 -0.68769 -0.67919 -0.65233 -0.63047 -0.59975 -0.58229 -0.57028 -0.56572 -0.55787 -0.54747 -0.53165 -0.50673 -0.48943 -0.48410 -0.46549 -0.45431 -0.45194 -0.44364 -0.42792 -0.42623 -0.42425 -0.41889 -0.41106 -0.40640 -0.40487 -0.39810 -0.39598 -0.38960 -0.37913 -0.37733 -0.36016 -0.35604 -0.34741 -0.34397 -0.33530 -0.33321 -0.32562 -0.32514 -0.32081 -0.31380 -0.31064 -0.29420 -0.28849 -0.25900 -0.25293 -0.25083 -0.24775 -0.24221 -0.22984 -0.22443 -0.22091 -0.21454 -0.20681 -0.19058 -0.11929 -0.09378 -0.07437 -0.05956 -0.05105 -0.04699 -0.03254 -0.03114 -0.01229 -0.00675 0.03258 0.07013 0.07465 0.07874 0.08973 0.09829 0.10100 0.10609 0.11240 0.11743 0.12093 0.12344 0.12725 0.13012 0.13219 0.13558 0.14008 0.14958 0.15395 0.16451 0.17046 0.17829 0.18528 0.19388 0.19733 0.20401 0.20749 0.21002 0.21404 0.21714 0.21977 0.23648 0.24608 0.24740 0.25529 0.25634 0.25998 0.26461 0.26599 0.27159 0.27497 0.28682 0.29255 0.29597 0.30163 0.30741 0.31020 0.31475 0.31778 0.32359 0.33116 0.33243 0.33733 0.33977 0.34077 0.34520 0.34939 0.35259 0.35634 0.36268 0.36517 0.36633 0.36978 0.37234 0.37935 0.38387 0.38650 0.39054 0.39520 0.39569 0.40085 0.40303 0.41050 0.41131 0.41901 0.42667 0.43087 0.43955 0.44042 0.44485 0.45300 0.45987 0.46310 0.46897 0.47993 0.48422 0.49241 0.49849 0.50940 0.52844 0.53797 0.54477 0.54637 0.55501 0.56904 0.57097 0.57765 0.58157 0.58770 0.59213 0.59743 0.60213 0.60351 0.61241 0.62020 0.62337 0.63980 0.65119 0.66334 0.67259 0.68983 0.69469 0.69605 0.70349 0.71684 0.72400 0.73799 0.75379 0.76997 0.78985 0.80170 0.81153 0.82011 0.84373 0.85678 0.86156 0.87914 0.90136 0.90888 0.91117 0.92032 0.92766 0.93168 0.93984 0.95323 0.96333 0.97440 0.98887 0.99338 1.00073 1.01093 1.01824 1.02058 1.02829 1.05430 1.08470 1.10685 1.11361 1.14005 1.14216 1.14841 1.15362 1.17293 1.19219 1.22018 1.22201 1.23641 1.24342 1.28703 1.30639 1.32289 1.34204 1.38182 1.44405 1.46006 1.46811 1.50002 1.54783 1.59281 1.72391 5.05227 5.11630 5.15539 7.41308 22.26442 22.27856 22.39580 22.47332 22.49126 22.51116 22.53189 22.55350 22.57290 22.59150 22.61363 22.61784 22.64460 22.64977 22.66611 22.69014 22.69849 22.72395 22.75180 22.76349 22.79482 31.47858 31.52154 31.58821 41.42307 41.51450 191.65992 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S O O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.768970 -0.590791 -0.402818 -0.259020 -0.049002 -0.255800 0.390641 -0.233912 0.345639 0.319453 -0.139611 -0.353311 0.168954 -0.412919 -0.381137 -0.214042 -0.337448 -0.233964 -0.260949 -0.129913 -0.250014 -0.182554 -0.235654 -0.216660 -0.204946 -0.203654 -0.218277 0.265688 0.224814 0.280553 0.224346 0.321326 0.259386 0.234344 0.231928 0.233444 0.238499 0.290392 0.255569 0.238646 0.237829 0.235977 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S O O N N N C C C C C C C C C C C C C C C C C C C C C 0.768970 -0.590791 -0.402818 -0.259020 -0.049002 -0.030986 0.390641 -0.233912 0.345639 0.319453 -0.139611 -0.087623 0.168954 -0.132366 -0.156791 0.107284 -0.078062 0.000380 -0.029021 -0.129913 -0.016570 0.055945 0.054738 0.038909 0.033700 0.034176 0.017700 0.00000 -7.38547093e-01 -6.23380040e-01 -9.54206286e-01 3.50659931e+02 -4.29462706e+01 3.62100964e+02 -2.58309209e+01 -5.35919918e+00 2.06480024e+02 -3.0996 -0.0007 0.0011 0.0014 2.7540 7.7591 15.1613 23.1058 27.2104 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7255 23.0338 27.0996 46.4827 58.7129 66.6904 90.9118 119.3286 129.4071 141.6986 170.8117 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