Gaussian 09 GINC-KIMIK2075 CBGUSER 000191314 EM64L-G09RevD.01 20-Oct-2017 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 376.2344999999997 0 1 AuxInfo=1/0/N:27,25,29,28,23,22,26,24,13,14,12,10,11,17,16,9,21,20,18,15,19,8,7,5,4,2,1,3,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1,27.1,29.1/rA:45O1O1OOOO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s9;s9s10;s10;s11s13;s1s7;s15;;s2s8s17;s3s6s11;s4s16;s5s17;s16;s17;s20;s22;s21;s23;s24s25;s26s27;s12;s13;s14;s7;s8;s22;s23;s24;s25;s26;s27;s28;s29;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14277.inp" -scrdir="/scratch/" chk=000191314.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 000191314 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 16 16 16 16 16 16 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 15 16 16 17 17 17 20 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 15 18 19 43 20 44 21 45 19 9 15 33 10 18 34 11 12 12 13 14 19 30 14 31 32 16 20 22 18 21 23 24 26 25 35 27 36 28 37 28 38 29 39 29 40 41 42 1.2183 1.2177 1.3812 0.9951 1.3681 0.992 1.3726 0.9912 1.2224 1.4157 1.4172 1.0515 1.4194 1.4161 1.0344 1.4291 1.4032 1.4053 1.4144 1.4156 1.453 1.0976 1.3806 1.0956 1.0972 1.4907 1.4077 1.4078 1.4916 1.4066 1.4105 1.4057 1.4054 1.3937 1.0956 1.393 1.0976 1.3932 1.0857 1.4024 1.0884 1.3934 1.0859 1.4019 1.0889 1.0916 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 20 21 9 9 15 10 10 18 7 7 11 8 8 12 9 9 14 9 9 10 10 10 14 11 11 13 1 1 7 15 15 20 18 18 21 2 2 8 3 3 6 4 4 16 5 5 17 16 16 25 17 17 27 20 20 28 22 22 28 21 21 29 23 23 29 24 24 25 26 26 27 3 4 5 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 28 28 28 29 29 29 43 44 45 15 33 33 18 34 34 11 12 12 12 13 13 14 19 19 10 30 30 14 31 31 13 32 32 7 16 16 20 22 22 21 23 23 8 17 17 6 11 11 16 24 24 17 26 26 25 35 35 27 36 36 28 37 37 28 38 38 29 39 39 29 40 40 25 41 41 27 42 42 111.628 113.1286 112.9705 126.292 116.1868 117.4699 126.2434 115.3511 118.3427 119.0438 121.5527 119.4029 116.6271 122.9416 120.4299 118.627 122.2559 119.116 120.4836 119.2254 120.2909 119.0363 120.2639 120.6996 122.02 118.2295 119.7505 122.5248 121.9655 115.4421 125.1871 117.1759 117.6152 126.6626 116.102 117.2066 121.7882 121.6855 116.4922 117.3323 112.8645 129.8032 116.1372 121.6855 122.1721 116.8578 120.7496 122.3926 120.9606 118.59 120.4492 121.2387 118.3396 120.4207 118.5802 120.641 120.7786 120.1358 119.9563 119.9077 118.6776 120.6618 120.6605 120.1109 119.9375 119.9509 120.5199 119.7018 119.7781 120.3695 119.7579 119.8725 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 43 44 44 45 45 15 15 33 33 9 9 33 33 18 18 34 34 10 10 34 34 7 7 12 12 7 7 11 11 8 8 13 13 8 8 12 12 9 9 19 19 9 9 14 14 10 10 31 31 1 1 7 7 15 15 22 22 15 15 20 20 21 21 23 23 18 18 23 23 18 18 21 21 4 4 16 16 5 5 17 17 16 16 35 35 17 17 36 36 20 20 37 37 22 22 38 38 21 21 39 39 23 23 40 40 3 3 4 4 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 19 19 20 20 21 21 9 9 9 9 15 15 15 15 10 10 10 10 18 18 18 18 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 19 19 19 19 14 14 14 14 16 16 16 16 20 20 20 20 22 22 22 22 18 18 18 18 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 25 25 25 25 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 6 11 16 24 17 26 11 12 11 12 1 16 1 16 12 13 12 13 2 17 2 17 14 19 14 19 10 30 10 30 9 30 9 30 14 31 14 31 13 32 13 32 3 6 3 6 11 32 11 32 20 22 20 22 4 24 4 24 25 35 25 35 2 8 2 8 5 26 5 26 27 36 27 36 28 37 28 37 29 39 29 39 28 38 28 38 29 40 29 40 25 41 25 41 24 41 24 41 27 42 27 42 26 42 26 42 0.3484 -179.6683 -172.8318 7.9822 -179.3215 0.6576 -176.772 2.9777 5.9134 -174.337 1.4703 178.5324 178.7543 -4.1836 -178.4914 1.9407 -1.4407 178.9914 -1.7969 -179.7091 -178.7685 3.3193 179.8302 0.2102 0.0751 -179.5449 -179.8773 0.0011 -0.1285 179.7499 -179.4785 0.6444 0.1009 -179.7762 179.5338 -0.5991 -0.0182 179.849 0.0067 -179.9546 179.6388 -0.3225 179.0398 -0.9794 -0.5784 179.4024 -0.0352 179.9256 -179.9017 0.059 -147.6985 30.5552 35.2213 -146.525 0.4853 179.667 -177.7615 1.4202 -179.8186 0.0315 -1.4293 178.4209 158.238 -23.8475 -19.7451 158.1695 1.5991 -178.3796 179.5625 -0.4162 178.9389 -0.708 0.7581 -178.8889 178.5584 -1.2577 -0.5783 179.6056 179.9507 -0.1247 -0.0714 179.8532 0.6218 -179.5411 -179.2256 0.6115 -0.6158 179.684 179.0239 -0.6763 -0.289 179.8853 179.5268 -0.2989 0.2668 -179.9077 -179.5704 0.2551 0.2368 -179.8609 -179.6878 0.2145 0.0999 -179.8023 179.8 -0.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 270 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 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 111342 LenC2= 15978 LenP2D= 48610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 2.89D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00574 0.00639 0.01303 0.01447 0.01467 0.01489 0.01523 0.01553 0.01630 0.01653 0.01705 0.01772 0.01825 0.01871 0.01912 0.01932 0.01990 0.02003 0.02008 0.02022 0.02033 0.02051 0.02057 0.02066 0.02070 0.02086 0.02092 0.02095 0.02104 0.02114 0.02115 0.02120 0.02132 0.02137 0.02164 0.02175 0.02252 0.02733 0.03546 0.04815 0.05317 0.14961 0.15553 0.15946 0.15998 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16005 0.16010 0.16018 0.16036 0.16042 0.16337 0.21990 0.22001 0.22365 0.22517 0.22584 0.23132 0.23425 0.23676 0.23787 0.24346 0.24531 0.24658 0.24821 0.24933 0.24999 0.25007 0.25042 0.25125 0.25817 0.31964 0.32727 0.33297 0.33555 0.33953 0.33959 0.34169 0.34393 0.34618 0.34634 0.34938 0.35009 0.35015 0.35232 0.35311 0.36710 0.37708 0.39470 0.39938 0.40119 0.41188 0.41279 0.41380 0.41698 0.42162 0.42387 0.42898 0.43298 0.43783 0.44057 0.44500 0.44837 0.45029 0.45173 0.45848 0.45956 0.46470 0.46906 0.47496 0.48255 0.48422 0.48728 0.49229 0.49463 0.49809 0.50742 0.56342 0.69292 0.80473 0.94204 0.96263 1.01153 RFO step: Lambda=-1.21848085D-07. 1 2 0.00104338 0.00000094 0.00000035 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 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 2.41313 2.40344 2.65829 1.87861 2.64071 1.86331 2.67061 1.86525 2.39424 2.67809 2.64497 1.96848 2.66792 2.63481 1.95081 2.73613 2.67636 2.67992 2.69060 2.68948 2.77457 2.06342 2.64329 2.05957 2.06499 2.85884 2.69105 2.68480 2.86052 2.69240 2.68355 2.67292 2.67067 2.65982 2.06830 2.65942 2.06923 2.66378 2.07380 2.67485 2.06821 2.66474 2.07449 2.67372 2.06789 2.07000 2.06957 1.88206 1.99916 1.96462 2.20854 2.02816 2.04646 2.23916 2.03274 2.01129 2.09669 2.12475 2.06174 2.02055 2.16081 2.10183 2.07320 2.13671 2.07326 2.12294 2.05483 2.10541 2.06131 2.09374 2.12813 2.14534 2.05153 2.08632 2.15130 2.07064 2.06109 2.21024 2.02648 2.04646 2.21194 2.02469 2.04656 2.15604 2.10141 2.02573 2.08549 1.98317 2.21452 2.03832 2.12417 2.12059 2.06560 2.09862 2.11897 2.12788 2.03486 2.12045 2.12918 2.03131 2.12270 2.09059 2.09130 2.10129 2.08802 2.09637 2.09879 2.09218 2.09350 2.09750 2.08696 2.09695 2.09927 2.09279 2.08794 2.10245 2.09253 2.08713 2.10353 0.00007 -3.14158 -3.01397 0.14264 -3.14102 0.00102 -3.09941 0.04348 0.05039 -3.08991 -0.00187 3.12003 3.13145 -0.02984 -3.13715 0.00584 0.00541 -3.13479 0.00135 -3.13970 -3.14120 0.00093 -3.13647 0.01166 0.00387 -3.13119 3.13583 -0.00971 -0.00448 3.13316 -3.13816 0.00749 0.00208 -3.13545 3.14111 -0.00208 0.00098 3.14097 -0.00093 3.14129 3.13436 -0.00660 3.12955 -0.01210 -0.00550 3.13603 -0.00152 3.13944 -3.14148 -0.00052 -3.05163 0.09419 0.10873 -3.02864 0.02728 -3.12930 -3.11858 0.00802 3.12906 -0.01116 -0.00872 3.13425 -3.13936 0.00171 0.00100 -3.14111 -0.00167 3.13947 3.14117 -0.00088 -3.13978 0.00137 0.00071 -3.14134 3.12513 -0.01194 -0.00074 -3.13781 3.14157 -0.00011 0.00045 -3.14124 0.00210 -3.13738 -3.14094 0.00277 -0.00009 3.14115 -3.14121 0.00003 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0.00040 0.00057 0.00043 -0.00009 0.00007 -0.00005 -0.00012 -0.00021 -0.00028 -0.00006 -0.00014 0.00010 0.00002 0.00029 -0.00007 0.00029 -0.00007 0.00013 0.00010 0.00013 0.00011 -0.00022 -0.00025 -0.00015 -0.00019 0.00012 -0.00003 0.00006 -0.00010 -0.00027 -0.00011 0.00008 0.00024 0.00026 0.00030 -0.00011 -0.00007 0.00012 0.00007 0.00015 0.00011 -0.00063 0.00017 -0.00066 0.00014 0.00001 0.00006 -0.00003 0.00002 0.00009 0.00024 0.00017 0.00032 0.00006 0.00019 -0.00009 0.00004 -0.00009 -0.00012 0.00005 0.00001 0.00052 0.00055 0.00041 0.00043 0.00004 -0.00012 0.00016 -0.00001 0.00003 0.00001 -0.00008 -0.00009 0.00004 0.00005 -0.00010 -0.00009 -0.00010 -0.00006 0.00006 0.00010 -0.00008 -0.00002 -0.00004 0.00001 0.00010 0.00010 0.00012 0.00012 0.00006 0.00000 0.00006 0.00000 0.00003 0.00008 -0.00003 0.00003 -0.00004 -0.00001 -0.00008 -0.00005 -0.00004 -0.00007 -0.00004 -0.00007 0.00002 0.00000 -0.00009 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00007 0.00009 -0.00004 -0.00010 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0.00092 -0.00111 -0.00072 -0.00044 -0.00006 0.00029 0.00001 -0.00037 -0.00065 0.00041 0.00035 0.00023 0.00017 -0.00034 -0.00016 -0.00015 0.00002 0.00028 0.00010 -0.00009 -0.00027 -0.00015 -0.00004 0.00025 0.00036 -0.00007 -0.00004 -0.00001 0.00003 -0.00158 0.00024 -0.00165 0.00017 -0.00017 -0.00021 -0.00028 -0.00032 -0.00049 -0.00073 -0.00161 -0.00185 -0.00015 -0.00031 0.00009 -0.00006 0.00018 0.00030 -0.00004 0.00008 0.00066 0.00093 0.00060 0.00086 -0.00044 -0.00022 -0.00037 -0.00015 0.00015 -0.00004 0.00010 -0.00009 -0.00005 -0.00011 0.00012 0.00006 0.00035 0.00038 0.00012 0.00015 0.00008 -0.00004 -0.00005 -0.00016 -0.00001 0.00013 0.00019 0.00033 -0.00008 0.00002 -0.00002 0.00008 -0.00002 -0.00011 0.00009 0.00000 -0.00003 0.00001 -0.00006 -0.00002 -0.00003 -0.00007 -0.00016 -0.00021 0.00001 -0.00002 -0.00011 -0.00002 -0.00004 -0.00003 -0.00001 0.00000 0.00002 0.00006 0.00010 -0.00005 -0.00005 0.00004 -0.00004 0.00005 0.00002 0.00002 -0.00003 0.00003 0.00011 -0.00002 -0.00001 0.00001 0.00000 -0.00005 0.00001 0.00002 -0.00002 0.00003 0.00002 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00015 0.00008 -0.00003 0.00014 -0.00003 -0.00011 -0.00013 0.00002 0.00011 0.00003 -0.00001 -0.00002 0.00006 -0.00009 0.00003 -0.00001 0.00012 -0.00011 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00012 -0.00009 -0.00001 0.00010 -0.00007 -0.00003 0.00008 -0.00008 0.00000 -0.00010 0.00007 0.00003 0.00007 -0.00005 -0.00002 -0.00008 0.00006 0.00002 0.00005 -0.00002 -0.00004 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00004 -0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00002 -0.00001 -0.00145 0.00096 -0.00092 -0.00090 0.00043 0.00037 0.00000 0.00012 0.00004 0.00016 -0.00012 0.00097 -0.00015 0.00093 -0.00081 -0.00079 -0.00015 -0.00013 0.00041 0.00011 -0.00024 -0.00054 0.00020 0.00009 0.00008 -0.00002 -0.00021 -0.00020 -0.00009 -0.00008 0.00000 -0.00001 -0.00002 -0.00003 0.00012 0.00026 0.00014 0.00029 0.00005 0.00004 0.00015 0.00014 -0.00221 0.00041 -0.00231 0.00031 -0.00016 -0.00015 -0.00031 -0.00030 -0.00040 -0.00049 -0.00144 -0.00153 -0.00009 -0.00011 0.00001 -0.00002 0.00010 0.00018 0.00001 0.00009 0.00118 0.00148 0.00101 0.00130 -0.00039 -0.00034 -0.00022 -0.00016 0.00018 -0.00003 0.00002 -0.00018 0.00000 -0.00006 0.00002 -0.00003 0.00024 0.00031 0.00018 0.00025 0.00000 -0.00006 -0.00009 -0.00015 0.00009 0.00023 0.00031 0.00044 -0.00002 0.00002 0.00004 0.00008 0.00001 -0.00003 0.00006 0.00003 -0.00006 0.00001 -0.00014 -0.00006 -0.00007 -0.00014 -0.00020 -0.00028 2.41314 2.40342 2.65818 1.87859 2.64068 1.86328 2.67060 1.86525 2.39425 2.67814 2.64508 1.96843 2.66786 2.63485 1.95077 2.73618 2.67638 2.67994 2.69057 2.68951 2.77468 2.06340 2.64328 2.05959 2.06499 2.85879 2.69105 2.68482 2.86050 2.69243 2.68357 2.67292 2.67069 2.65984 2.06831 2.65942 2.06923 2.66379 2.07380 2.67486 2.06822 2.66473 2.07451 2.67375 2.06790 2.07001 2.06958 1.88221 1.99924 1.96459 2.20868 2.02812 2.04635 2.23903 2.03275 2.01140 2.09672 2.12474 2.06173 2.02061 2.16071 2.10186 2.07319 2.13682 2.07315 2.12293 2.05484 2.10541 2.06129 2.09375 2.12814 2.14535 2.05151 2.08632 2.15142 2.07055 2.06107 2.21034 2.02641 2.04643 2.21202 2.02461 2.04656 2.15595 2.10148 2.02576 2.08556 1.98312 2.21450 2.03824 2.12423 2.12061 2.06565 2.09860 2.11893 2.12790 2.03486 2.12042 2.12919 2.03131 2.12268 2.09059 2.09126 2.10132 2.08802 2.09638 2.09878 2.09222 2.09347 2.09750 2.08695 2.09697 2.09926 2.09278 2.08798 2.10242 2.09252 2.08715 2.10351 -0.00138 -3.14062 -3.01489 0.14174 -3.14059 0.00139 -3.09941 0.04361 0.05042 -3.08975 -0.00199 3.12100 3.13129 -0.02890 -3.13796 0.00505 0.00525 -3.13492 0.00176 -3.13959 -3.14144 0.00039 -3.13627 0.01176 0.00395 -3.13121 3.13562 -0.00990 -0.00458 3.13308 -3.13816 0.00748 0.00207 -3.13548 3.14122 -0.00182 0.00112 3.14126 -0.00088 3.14132 3.13451 -0.00647 3.12734 -0.01169 -0.00782 3.13634 -0.00167 3.13929 3.14140 -0.00082 -3.05202 0.09370 0.10729 -3.03017 0.02719 -3.12942 -3.11858 0.00801 3.12916 -0.01098 -0.00871 3.13434 -3.13817 0.00319 0.00201 -3.13981 -0.00206 3.13913 3.14095 -0.00104 -3.13960 0.00134 0.00073 -3.14152 3.12512 -0.01200 -0.00072 -3.13784 -3.14137 0.00020 0.00063 -3.14098 0.00209 -3.13744 -3.14103 0.00262 0.00000 3.14138 -3.14091 0.00047 -0.00621 3.13980 3.13088 -0.00629 0.00556 -3.14049 -3.13810 -0.00096 0.00013 3.14150 -3.14144 -0.00007 -0.00044 3.14138 3.14137 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000014 0.003895 0.001043 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.060875e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 15 16 16 17 17 17 20 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 15 18 19 43 20 44 21 45 19 9 15 33 10 18 34 11 12 12 13 14 19 30 14 31 32 16 20 22 18 21 23 24 26 25 35 27 36 28 37 28 38 29 39 29 40 41 42 1.277 1.2718 1.4067 0.9941 1.3974 0.986 1.4132 0.987 1.267 1.4172 1.3997 1.0417 1.4118 1.3943 1.0323 1.4479 1.4163 1.4182 1.4238 1.4232 1.4682 1.0919 1.3988 1.0899 1.0927 1.5128 1.424 1.4207 1.5137 1.4248 1.4201 1.4144 1.4133 1.4075 1.0945 1.4073 1.095 1.4096 1.0974 1.4155 1.0944 1.4101 1.0978 1.4149 1.0943 1.0954 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 20 21 9 9 15 10 10 18 7 7 11 8 8 12 9 9 14 9 9 10 10 10 14 11 11 13 1 1 7 15 15 20 18 18 21 2 2 8 3 3 6 4 4 16 5 5 17 16 16 25 17 17 27 20 20 28 22 22 28 21 21 29 23 23 29 24 24 25 26 26 27 3 4 5 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 28 28 28 29 29 29 43 44 45 15 33 33 18 34 34 11 12 12 12 13 13 14 19 19 10 30 30 14 31 31 13 32 32 7 16 16 20 22 22 21 23 23 8 17 17 6 11 11 16 24 24 17 26 26 25 35 35 27 36 36 28 37 37 28 38 38 29 39 39 29 40 40 25 41 41 27 42 42 107.8344 114.5434 112.5646 126.5401 116.2049 117.2534 128.2945 116.4672 115.2384 120.1313 121.7394 118.1293 115.7688 123.8052 120.426 118.7856 122.4243 118.7891 121.6356 117.7331 120.6309 118.1043 119.9627 121.9329 122.9187 117.5437 119.5376 123.2602 118.639 118.0915 126.6375 116.1088 117.2534 126.7349 116.0061 117.259 123.5322 120.4019 116.0659 119.4899 113.6274 126.8827 116.7874 121.706 121.5009 118.35 120.242 121.408 121.9186 116.5887 121.4926 121.9928 116.3853 121.6219 119.7819 119.8225 120.3951 119.6347 120.1131 120.2521 119.8732 119.9487 120.1781 119.574 120.1465 120.2795 119.9079 119.6302 120.4614 119.893 119.5838 120.5232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 43 43 44 44 45 45 15 15 33 33 9 9 33 33 18 18 34 34 10 10 34 34 7 7 12 12 7 7 11 11 8 8 13 13 8 8 12 12 9 9 19 19 9 9 14 14 10 10 31 31 1 1 7 7 15 15 22 22 15 15 20 20 21 21 23 23 18 18 23 23 18 18 21 21 4 4 16 16 5 5 17 17 16 16 35 35 17 17 36 36 20 20 37 37 22 22 38 38 21 21 39 39 23 23 40 3 3 4 4 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 19 19 20 20 21 21 9 9 9 9 15 15 15 15 10 10 10 10 18 18 18 18 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 19 19 19 19 14 14 14 14 16 16 16 16 20 20 20 20 22 22 22 22 18 18 18 18 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 25 25 25 25 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 6 11 16 24 17 26 11 12 11 12 1 16 1 16 12 13 12 13 2 17 2 17 14 19 14 19 10 30 10 30 9 30 9 30 14 31 14 31 13 32 13 32 3 6 3 6 11 32 11 32 20 22 20 22 4 24 4 24 25 35 25 35 2 8 2 8 5 26 5 26 27 36 27 36 28 37 28 37 29 39 29 39 28 38 28 38 29 40 29 40 25 41 25 41 24 41 24 41 27 42 27 42 26 42 26 0.0039 -179.9991 -172.6879 8.1725 -179.9672 0.0586 -177.5832 2.4914 2.8869 -177.0386 -0.1069 178.7647 179.4187 -1.7097 -179.7454 0.3347 0.3099 -179.61 0.0774 -179.8917 -179.9774 0.0536 -179.7065 0.6682 0.2216 -179.4037 179.6699 -0.5563 -0.2569 179.5169 -179.8033 0.4293 0.1194 -179.6479 179.9722 -0.1194 0.0559 179.9643 -0.0532 179.9826 179.5859 -0.3783 179.31 -0.6933 -0.3153 179.6814 -0.087 179.8765 180.0066 -0.03 -174.8453 5.3968 6.2298 -173.5281 1.5629 -179.2957 -178.6817 0.4598 179.282 -0.6395 -0.4995 179.579 -179.8719 0.0982 0.0575 -179.9724 -0.0957 179.8782 179.9756 -0.0504 -179.8959 0.0784 0.0405 -179.9853 179.0565 -0.684 -0.0426 -179.7831 -180.001 -0.0062 0.0255 -179.9796 0.1201 -179.7589 -179.9623 0.1587 -0.0054 179.9745 -179.9784 0.0016 -0.3549 179.896 179.3841 -0.3649 0.3178 -179.9353 -179.8034 -0.0565 0.0114 179.9943 -179.9835 -0.0006 -0.0213 179.996 179.9988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.2344999999997 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76.0323 546.7068 35.8474 -717.6174 422.9012 -802.0949 -3295.1114 -2967.3545 -650.6107 44.3392 321.8318 -43.4092 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.2344999999997 AuxInfo=1/0/N:27,25,29,28,23,22,26,24,13,14,12,10,11,17,16,9,21,20,18,15,19,8,7,5,4,2,1,3,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1,27.1,29.1/rA:45O1O1OOOO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s9;s9s10;s10;s11s13;s1s7;s15;;s2s8s17;s3s6s11;s4s16;s5s17;s16;s17;s20;s22;s21;s23;s24s25;s26s27;s12;s13;s14;s7;s8;s22;s23;s24;s25;s26;s27;s28;s29;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.879145 0.000000 6.571042 6.902562 0.000000 4.223174 9.312103 5.063372 0.000000 4.862623 4.268723 8.805839 8.761349 0.000000 5.121121 7.794427 2.310578 2.765990 8.535186 0.000000 2.355886 6.741978 4.341403 2.670196 6.225444 2.771642 0.000000 4.592611 2.349639 6.393741 7.526682 2.655358 6.575685 4.870493 0.000000 2.944628 5.396107 3.767177 3.923877 5.522922 3.012264 1.417183 3.719672 0.000000 4.128696 2.972144 5.004694 6.382546 3.862667 5.199005 3.776714 1.411801 2.474659 0.000000 4.382999 5.347376 2.406266 4.367797 6.486893 2.448242 2.482920 4.252527 1.447898 2.843594 0.000000 2.789672 4.363885 4.857646 5.133060 4.126226 4.418493 2.475061 2.396910 1.416267 1.418154 2.456785 0.000000 5.247494 2.896483 4.112967 6.671778 5.136490 4.913804 4.299276 2.501431 2.882142 1.423805 2.479076 2.466476 0.000000 5.311900 4.253642 2.717756 5.787773 6.283407 3.688153 3.769316 3.744344 2.471134 2.420773 1.423213 2.800945 1.398768 0.000000 1.276974 7.345697 5.737917 2.956987 5.947465 4.026281 1.399660 5.207770 2.515837 4.414741 3.809359 2.997049 5.260248 4.985072 0.000000 2.402323 8.857316 6.527869 2.402979 7.262905 4.462208 2.498369 6.712998 3.853949 5.918021 4.964962 4.502520 6.693723 6.266038 1.512834 0.000000 6.594958 2.420228 8.659957 9.935667 2.437090 9.030475 7.279617 2.467823 6.183502 3.834084 6.664883 4.828861 4.565774 5.945385 7.434922 8.896909 0.000000 5.968577 1.271847 7.177809 8.854405 3.001371 7.691537 6.211020 1.394284 4.983136 2.525257 5.277454 3.740238 3.069299 4.460143 6.600877 8.107000 1.513720 0.000000 5.219467 6.692584 1.406708 3.844642 7.918008 1.266976 2.946614 5.720410 2.555747 4.310573 1.468239 3.823378 3.796171 2.488759 4.339083 5.134262 8.124084 6.716765 0.000000 3.736499 9.736905 6.295028 1.397405 8.553013 4.030589 3.025860 7.732956 4.436414 6.764918 5.229183 5.395011 7.311486 6.630271 2.624453 1.424040 10.030799 9.112821 4.990053 0.000000 6.187246 3.750914 9.374027 9.925955 1.413228 9.412965 7.320328 2.980597 6.434701 4.377521 7.187463 5.019744 5.414101 6.715552 7.203667 8.575598 1.424759 2.627008 8.652754 9.823688 0.000000 2.756771 9.609260 7.917274 3.689913 7.397170 5.874664 3.755891 7.344902 4.999155 6.771616 6.233202 5.368483 7.722414 7.461442 2.489759 1.420736 9.311422 8.723433 6.518130 2.428851 8.780352 0.000000 8.011125 2.785786 9.575896 11.258065 3.717854 10.180034 8.602315 3.735209 7.437139 5.004337 7.761511 6.131384 5.471983 6.870253 8.826887 10.299389 1.420075 2.488576 9.191878 11.409206 2.428975 10.730694 0.000000 4.875858 11.132284 7.494351 2.455809 9.735186 5.188015 4.437035 9.088304 5.849132 8.161246 6.611441 6.778340 8.724539 8.021761 3.905837 2.476583 11.338887 10.475506 6.255647 1.414446 11.049131 2.814292 12.731460 0.000000 4.163061 11.013990 8.905395 4.214692 8.724480 6.727783 4.962878 8.752388 6.284643 8.161164 7.431496 6.751712 9.068389 8.720681 3.811970 2.472681 10.697377 10.130270 7.535103 2.817938 10.120546 1.407518 12.116874 2.445456 0.000000 7.301607 4.893759 10.786099 11.196140 2.450787 10.801046 8.629024 4.392358 7.808719 5.790776 8.597075 6.392535 6.804958 8.121082 8.398163 9.703022 2.475050 3.906043 10.061060 11.002609 1.413257 9.764792 2.812224 12.172202 11.052532 0.000000 8.907189 4.192336 10.958528 12.396244 4.232393 11.475725 9.743701 4.936583 8.655108 6.277862 9.081484 7.300429 6.847564 8.246129 9.831796 11.262068 2.472802 3.811618 10.526969 12.444370 2.819186 11.558552 1.407303 13.723880 12.914464 2.445199 0.000000 5.045117 11.712047 8.717865 3.733045 9.810639 6.435910 5.236443 9.539096 6.641945 8.776159 7.592657 7.360750 9.513234 8.966003 4.367211 2.858692 11.639250 10.932499 7.420789 2.443013 11.181984 2.440271 13.054017 1.409610 1.415471 12.194494 13.939076 0.000000 8.593585 5.070031 11.509230 12.366867 3.737056 11.756755 9.754348 5.200002 8.816955 6.607872 9.451322 7.410893 7.423159 8.798391 9.639763 10.991224 2.858103 4.367326 10.918407 12.257653 2.443554 11.118221 2.438817 13.465084 12.423750 1.410122 1.414874 13.540699 0.000000 2.009741 4.871447 5.841994 5.266083 3.546171 5.101107 2.680587 2.609458 2.153456 2.186636 3.439353 1.091914 3.458757 3.892823 2.646379 4.129589 4.791374 3.999955 4.702320 5.242275 4.665313 4.746834 6.180611 6.551082 6.153719 5.952105 7.206494 6.935764 7.107642 0.000000 6.238521 2.194227 4.732857 7.739592 5.383382 5.853857 5.389085 2.763113 3.971924 2.182907 3.471043 3.451448 1.089879 2.181071 6.326940 7.773693 4.295741 2.797525 4.669692 8.400619 5.374474 8.774659 4.951967 9.813625 10.132036 6.697775 6.357656 10.599341 7.115772 4.357530 0.000000 6.353290 4.707938 2.283137 6.348721 7.255443 3.921482 4.636824 4.648901 3.450009 3.416438 2.158232 3.893515 2.158176 1.092746 5.930695 7.123081 6.671865 5.159582 2.654719 7.332600 7.571267 8.379069 7.448739 8.687971 9.588384 8.958219 8.849810 9.724288 9.526687 4.985335 2.514082 0.000000 3.258263 7.484447 3.909694 1.846214 7.254208 1.952064 1.041676 5.768994 2.096967 4.570060 2.623859 3.383580 4.844816 4.037104 2.092713 2.621287 8.212102 7.067443 2.519668 2.612641 8.321366 4.021894 9.502062 3.987976 5.028198 9.645448 10.683519 5.012892 10.746791 3.708725 5.919937 4.721243 0.000000 4.076385 3.226822 7.044414 7.488750 1.775783 6.916861 4.851232 1.032323 3.928925 2.087579 4.759000 2.513341 3.396688 4.508257 4.903705 6.361382 2.535624 2.058435 6.209939 7.508837 2.506651 6.815351 3.942579 8.805790 8.212600 3.884232 4.938817 9.114170 4.913781 2.268071 3.778721 5.490563 5.834303 0.000000 2.329386 9.150607 8.305351 4.546286 6.564691 6.433106 3.994364 6.829668 5.033617 6.451463 6.388385 5.107281 7.548517 7.487396 2.604241 2.146716 8.614454 8.171970 6.902096 3.406781 7.967241 1.094497 10.030208 3.908386 2.188272 8.871573 10.771973 3.443716 10.246621 4.311869 8.554041 8.476919 4.505347 6.185445 0.000000 8.492387 2.356976 9.256524 11.432533 4.577258 10.102343 8.800088 3.982956 7.537255 5.062642 7.655404 6.334743 5.238818 6.608436 9.187833 10.688746 2.144222 2.598279 9.030875 11.710842 3.405998 11.242449 1.094990 13.070992 12.643990 3.906724 2.189843 13.498416 3.443734 6.565177 4.532379 7.042518 9.631603 4.440320 10.618259 0.000000 5.858811 11.847746 7.601375 2.705034 10.704471 5.305907 5.107283 9.896196 6.481109 8.880628 7.055621 7.537632 9.310853 8.478424 4.799015 3.464936 12.208373 11.269320 6.481125 2.179183 11.991536 3.911646 13.583860 1.097405 3.443305 13.150185 14.622556 2.180975 14.420657 7.421138 10.390710 9.037332 4.474351 9.687527 5.005627 13.867088 0.000000 4.782447 11.651488 9.947962 5.308995 9.024009 7.797181 5.906355 9.343969 7.170861 8.882211 8.383681 7.496474 9.879701 9.629469 4.663226 3.459186 11.133089 10.695190 8.567706 3.912370 10.434203 2.173625 12.546397 3.438668 1.094448 11.256932 13.248599 2.182274 12.651338 6.790640 10.922635 10.534520 6.058733 8.713406 2.528402 13.146219 4.350662 0.000000 7.299101 5.876370 11.407961 11.356448 2.686641 11.221351 8.878598 5.062138 8.209153 6.409289 9.134812 6.808833 7.544821 8.802525 8.475700 9.678214 3.465127 4.801846 10.580182 11.029958 2.179776 9.581277 3.909983 12.119075 10.802605 1.097771 3.441918 12.015934 2.179419 6.210209 7.552355 9.701916 9.913861 4.376897 8.622392 5.004395 13.135284 10.904262 0.000000 9.976433 4.813335 11.694495 13.389500 5.326643 12.353198 10.733748 5.884396 9.598701 7.176410 9.931453 8.272612 7.610690 9.004670 10.875771 12.319130 3.459092 4.662070 11.355788 13.481084 3.913453 12.640871 2.173651 14.774730 14.000911 3.438585 1.094283 15.014251 2.181894 8.239607 7.007523 9.521069 11.652199 5.973186 11.861973 2.531018 15.659330 14.341275 4.348952 0.000000 6.110916 12.806604 9.646831 4.622032 10.830426 7.344607 6.312907 10.627339 7.722970 9.871368 8.636618 8.456058 10.598322 10.022263 5.462293 3.954073 12.705132 12.020085 8.387499 3.434201 12.212822 3.436590 14.121924 2.171101 2.185298 13.191374 14.984568 1.095396 14.550594 8.021688 11.685520 10.753547 6.035770 10.185770 4.358483 14.581042 2.506431 2.522180 12.970302 16.063804 0.000000 9.472285 6.136835 12.601543 13.339815 4.618530 12.814658 10.749923 6.275335 9.856876 7.685817 10.527829 8.445047 8.518031 9.892006 10.563744 11.873815 3.953251 5.462209 11.995737 13.171366 3.433756 11.914729 3.435585 14.342659 13.184277 2.170874 2.185231 14.348307 1.095170 8.084165 8.204202 10.621331 11.754395 5.935643 10.999741 4.359574 15.320626 13.343918 2.502644 2.522855 15.334746 0.000000 7.148717 7.895124 0.994115 5.028461 9.716243 2.340105 4.831465 7.352499 4.497907 5.953359 3.246422 5.696585 5.104075 3.706942 6.195030 6.787200 9.643241 8.165955 1.955423 6.346423 10.329792 8.196478 10.569399 7.425227 9.064131 11.742887 11.950869 8.721901 12.488805 6.628938 5.721369 3.248413 4.210509 7.967108 8.696903 10.248135 7.388978 10.133228 12.340464 12.688565 9.582535 13.579924 0.000000 5.202424 10.095456 5.227682 0.986021 9.727067 2.962029 3.573793 8.404132 4.735442 7.206782 4.967042 6.013887 7.369651 6.367151 3.936195 3.267843 10.835548 9.706900 4.181152 2.017341 10.872318 4.439699 12.137236 2.572963 4.729252 12.156243 13.302915 3.970857 13.310545 6.214361 8.412953 6.798998 2.646475 8.416810 5.376706 12.266982 2.400436 5.810754 12.332940 14.281923 4.691159 14.293409 5.001961 0.000000 4.970687 5.247808 9.560883 9.057736 0.987050 9.105935 6.637387 3.592867 6.112220 4.709962 7.196431 4.767210 6.037586 7.120336 6.157374 7.349292 3.283672 3.983833 8.590492 8.701330 2.010477 7.294090 4.437542 9.794036 8.554048 2.522825 4.704112 9.728609 3.925377 4.015483 6.343220 8.124565 7.677676 2.641553 6.372135 5.382779 10.806867 8.737874 2.329489 5.783062 10.705555 4.632301 10.442107 10.038122 0.000000 0.2647756 0.0739593 0.0578618 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= 301 301 301 301 301 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 111342 LenC2= 15965 LenP2D= 48503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 3.11D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 299 299 300 300 300 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1368.48508139157 -1368.35929872222 0.125782669348 -1368.83032684124 -0.471028119022 -1368.94307198289 -0.112745141645 -1369.02762623066 -0.084554247771 -1369.03155293842 -0.003926707767 -1369.03229174432 -0.000738805900 -1369.03240471889 -0.000112974568 -1369.03244168427 -0.000036965374 -1369.03231671597 0.000124968297 -1369.03233159222 -0.000014876252 -1369.03232450178 0.000007090440 -1369.03233270522 -0.000008203440 -1369.03233301623 -0.000000311004 -1369.03233301934 -0.000000003118 -1369.03233301958 -0.000000000233 -1369.03233301967 -0.000000000097 -1369.03233301966 0.000000000015 -1369.03233302 18 1.363886126256e+03 -8.226611462659e+03 2.980602934671e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333556 IEndB= 333556 NGot= 402653184 MDV= 402440275 LenX= 402440275 LenY= 402336150 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. 5.97360821e-01 -1.25599434e+00 -6.21944503e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 8 8 8 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 1 -0.051213143 -0.045009454 -0.030928638 -0.022666644 0.058685993 0.036281773 -0.013477536 0.023392237 0.013756811 0.001053474 0.013758421 0.028420739 0.026255899 -0.008155645 -0.017338176 0.064316650 -0.027914918 -0.019354621 0.010475431 0.000461839 -0.000240354 0.002419667 -0.001509258 0.000105441 0.015931203 -0.005753187 -0.005082119 -0.013419648 -0.006038095 -0.001559372 -0.004024556 0.001145472 0.001116548 -0.004664366 -0.010559710 -0.005356101 -0.017955154 0.006235570 0.004631383 0.007961352 0.009742991 0.004950268 0.039019684 0.051173784 0.035460459 0.001264670 -0.002527752 -0.006081654 -0.006388356 0.001183306 0.004377714 0.033820434 -0.053258110 -0.033503383 -0.039081795 0.017216102 0.012202845 0.003953034 -0.001475326 -0.006640732 -0.006549482 -0.002482856 0.002585121 -0.009436308 -0.002056911 -0.004858888 0.000115376 0.007986202 0.007769688 -0.003112665 0.000571611 0.000987256 0.003479312 -0.005344119 -0.009422954 0.001972651 0.002099995 0.000713946 -0.010255817 0.000545689 0.004743512 0.011517916 -0.003610551 -0.005876124 -0.011336760 -0.007039998 -0.001986372 0.000829027 0.004462836 0.002256626 0.004385164 -0.002638989 -0.001710181 0.000672003 -0.003067041 -0.001795098 -0.012186109 -0.005706400 -0.002298948 -0.006307122 0.006921921 0.000611401 -0.000472250 0.000537384 0.001512250 0.001981210 -0.000631077 -0.002013501 0.005266062 0.001324359 0.005351198 0.000886814 -0.001701794 -0.003824348 0.001471119 -0.004808116 -0.005779863 -0.003276859 0.000145956 0.001844718 0.002668228 -0.000623471 -0.000573067 -0.001853206 -0.001627553 -0.000860002 -0.000484883 -0.005443640 -0.002975854 -0.003379024 -0.001150814 -0.001808791 -0.000174695 0.002543116 0.002189443 0.064316650 0.016032573 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1369.05729432764 -1369.05732418870 -0.000029861058 -1369.05732381075 0.000000377945 -1369.05732435108 -0.000000540323 -1369.05732439600 -0.000000044921 -1369.05732441743 -0.000000021430 -1369.05732441781 -0.000000000380 -1369.05732441795 -0.000000000146 -1369.05732441800 -0.000000000051 -1369.05732442 9 1.362613676322e+03 -8.193221448638e+03 2.964655718821e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333556 IEndB= 333556 NGot= 402653184 MDV= 402440275 LenX= 402440275 LenY= 402336150 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.022041 0.030904 0.043400 0.070787 0.083451 0.102434 0.103707 0.109252 0.117295 0.122878 0.125535 0.127866 0.129644 0.132633 0.143979 0.147718 0.153250 0.156366 0.159464 0.164626 0.167813 0.172825 0.180650 0.189801 0.195573 0.199663 0.202562 0.215600 0.219407 0.227838 0.231592 0.240610 0.246687 0.249185 0.250846 0.252430 0.261318 0.264214 0.265329 0.268454 0.272540 0.273725 0.280255 0.284046 0.288761 0.290964 0.300895 0.308628 0.313369 0.319568 0.322714 0.324833 0.325424 0.331965 0.338803 0.344084 0.348829 0.354993 0.356759 0.358512 0.361131 0.362852 0.369947 0.371219 0.374740 0.375766 0.381108 0.382353 0.388846 0.390862 0.395511 0.397401 0.398026 0.400855 0.408410 0.413381 0.416148 0.419286 0.425755 0.428068 0.435567 0.438974 0.450049 0.451461 0.452872 0.458796 0.469784 0.481275 0.486158 0.501081 0.506055 0.516304 0.527136 0.529187 0.537466 0.540947 0.549146 0.556940 0.564526 0.571346 0.576053 0.597368 0.599853 0.605831 0.612964 0.615934 0.622262 0.629234 0.638331 0.642971 0.661312 0.665690 0.671292 0.684816 0.690915 0.692482 0.699726 0.703006 0.712479 0.714386 0.724183 0.759668 0.782124 0.784830 0.794287 0.796958 0.803590 0.820104 0.829475 0.835141 0.861803 0.875489 0.883972 0.901552 0.904601 0.908714 0.919490 0.933169 0.946253 0.951886 0.965044 0.969349 0.978195 0.982788 0.995206 1.001731 1.023040 1.034813 1.047936 1.055085 1.059433 1.109412 1.117450 1.119007 1.124269 1.131166 1.151147 1.153758 1.185002 1.195121 1.204540 1.215194 1.220948 1.229728 1.250587 1.258686 1.293385 1.339000 1.350045 1.371609 1.398607 1.425371 1.460913 1.469241 1.479949 1.526789 1.648489 1.696593 1.732708 1.745629 1.765845 1.770574 22.241045 22.289673 22.332554 22.493259 22.496811 22.512198 22.558316 22.564290 22.575737 22.580283 22.592317 22.616368 22.650099 22.656878 22.671690 22.679119 22.696681 22.744508 22.760091 22.767118 22.791907 31.528201 31.543531 41.472200 41.487959 41.513944 41.560834 41.568607 41.577194 29.116944 29.116200 29.116265 29.116877 29.117276 29.117254 22.043326 22.043794 15.956493 15.957070 15.957560 15.956268 15.955832 15.956395 15.955975 15.953267 15.954523 15.956156 15.953172 15.956082 15.953283 15.954635 15.954266 15.955611 15.954296 15.955655 15.953775 15.951865 15.953476 2.490061 2.575791 2.575177 2.447319 2.446621 2.830980 2.093009 2.131050 1.572793 1.574977 1.626919 1.663914 1.643233 1.684533 1.763789 1.725340 1.720127 1.738193 1.635899 1.701640 1.703610 1.716785 1.517268 1.693825 1.629277 1.451491 1.548270 1.619432 1.586969 1.543107 1.657668 1.467134 1.520161 1.457016 1.430449 1.586334 1.994241 1.558607 1.284622 1.334637 1.310187 1.503343 1.455382 1.369997 1.566985 2.034034 1.438853 1.773903 1.572982 2.113951 1.800225 1.721557 1.963318 1.578308 1.431407 1.644148 1.725898 1.429336 1.774730 1.550959 1.860182 1.577432 2.342420 1.423537 1.354120 1.514419 2.333049 1.629874 1.667832 2.409352 2.325894 1.702007 1.621363 1.808072 1.687658 1.799887 1.587900 1.586159 1.538089 1.908603 1.536350 1.933901 1.538491 2.000976 1.590689 1.659937 1.592401 1.743555 1.933199 1.929326 1.541324 1.393317 1.931071 1.293054 1.287375 1.259353 1.841080 2.423525 2.048282 1.827765 1.910410 2.154701 1.693165 1.860591 1.647007 1.869857 1.797318 1.389586 1.526788 1.304837 1.657696 1.521617 1.589861 1.452754 1.226204 1.386333 1.423067 1.271381 1.842943 1.533316 1.358138 1.558021 1.781024 1.565634 1.283828 1.546131 1.607614 1.447431 1.920826 1.824695 1.331253 1.375267 1.783096 1.549141 1.561180 1.780342 1.390255 2.064164 2.200876 1.736759 1.891877 2.024021 1.411807 1.565324 1.854741 1.537769 2.266855 2.008040 1.487092 1.568391 1.797625 2.183002 2.128951 1.639127 1.603335 1.525567 1.960068 2.039556 1.832062 1.504180 2.186342 2.273845 2.203799 2.230357 1.736489 2.346209 2.166038 2.273489 2.356559 1.622276 2.425671 1.594468 2.388356 1.636343 2.562308 2.269580 1.730367 2.410862 2.358141 2.695482 2.305794 2.186454 2.084852 2.528077 2.381949 2.894587 3.079904 2.539969 2.304675 3.274314 2.106975 2.050210 2.351263 2.579866 2.521433 2.268347 2.478021 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13249 0.85922 0.96791 0.86824 1.15852 1.12700 1.09909 0.32220 0.37429 0.39359 1.13250 0.85920 0.97084 0.86564 1.29288 1.05208 1.03540 0.43557 0.29201 0.33747 1.13236 0.85939 0.95216 0.89350 1.15372 1.09739 1.19530 0.37935 0.33977 0.43961 1.13224 0.85952 0.93935 0.90509 1.15333 1.14620 1.17596 0.40203 0.36578 0.40763 1.13223 0.85957 0.93641 0.90473 1.08502 1.15635 1.23340 0.35626 0.39559 0.46087 1.13250 0.85919 0.96756 0.87195 1.06898 1.20102 1.11559 0.23815 0.43665 0.41669 1.15914 0.83105 0.82099 0.78712 1.01350 1.03559 1.06900 0.20867 0.25062 0.33631 1.15914 0.83104 0.82367 0.77325 0.96713 1.06052 1.09606 0.09233 0.30630 0.38679 1.17440 0.81391 0.76292 0.35141 0.86515 0.87019 0.82530 -0.08874 -0.03881 0.08037 1.17441 0.81396 0.76877 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0.08531 0.14868 0.15458 1.17441 0.81399 0.75684 0.56450 0.90635 0.88997 0.80556 0.01646 0.16852 0.19683 1.17432 0.81414 0.74566 0.52608 0.90489 0.86792 0.86474 0.09700 0.19474 0.19913 1.17437 0.81417 0.75072 0.53411 0.90627 0.86010 0.85200 -0.03710 0.19868 0.20442 1.17432 0.81414 0.74608 0.52775 0.91010 0.88131 0.84589 0.07223 0.18248 0.23360 1.17438 0.81416 0.75181 0.53430 0.94162 0.86100 0.81444 0.14497 0.05806 0.15758 1.17444 0.81414 0.75977 0.51703 0.94207 0.83003 0.82197 0.10532 0.10749 0.12347 1.17444 0.81414 0.75998 0.51756 0.92163 0.87009 0.80282 0.05753 0.11192 0.16725 0.50081 0.17921 0.50475 0.18081 0.51181 0.21198 0.45590 0.06922 0.47407 0.11639 0.50838 0.21129 0.50735 0.20902 0.51249 0.26536 0.51526 0.25196 0.51232 0.26680 0.51478 0.24848 0.51523 0.25307 0.51490 0.25059 0.47335 0.14559 0.47488 0.14446 0.47397 0.14020 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O O 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 H -0.302549 -0.273596 -0.442558 -0.487123 -0.520428 -0.308280 -0.511997 -0.496242 0.383912 0.556689 0.029432 -0.632774 -0.384941 -0.292131 0.142828 0.087139 0.084765 0.137577 0.119999 0.240149 0.254126 -0.296240 -0.293426 -0.388611 -0.257740 -0.387887 -0.252325 -0.195742 -0.197353 0.319978 0.314440 0.276213 0.474884 0.409545 0.280328 0.283624 0.222148 0.232782 0.220888 0.236744 0.231692 0.234507 0.381066 0.380663 0.385825 0.00000 8.37138798e-01 -1.22370310e+00 -9.00309716e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1278 -3.1103 -2.2884 4.4089 -111.0901 -152.8160 -164.5851 23.7204 13.2895 14.6163 31.7403 -9.9856 -21.7547 23.7204 13.2895 14.6163 115.7717 4.6619 -41.4252 -3.5317 -82.9744 -69.0831 19.5083 -6.9948 -31.1790 14.9271 -13781.7833 -2984.9796 -1876.4016 189.8985 510.4095 -34.6792 -835.8740 433.8101 -1005.7696 -3169.8430 -3229.1989 -663.7925 56.0125 297.3777 -53.3139 0 -1369.0573244 5.982E-9 2.466E-5 23.5981448,-7.4240635,-16.1740813,17.6355282,9.8804485,10.866892 C01 [X(C21H16N2O6)] 0.8371388 -1.2237031 -0.9003097 @ 0.000038305 -0.000021166 0.000022795 0.000007415 -0.000020173 -0.000021960 0.000008354 -0.000012066 -0.000082328 -0.000027103 -0.000006292 0.000007839 -0.000002057 0.000004852 0.000017616 0.000020080 0.000020691 -0.000039091 0.000014552 -0.000011402 0.000045412 0.000037227 -0.000008024 -0.000004969 0.000019294 0.000023458 -0.000011029 -0.000011296 -0.000013801 0.000002069 -0.000041052 0.000013853 -0.000033784 0.000004753 -0.000023919 0.000013435 -0.000002294 0.000001654 -0.000016728 0.000012112 -0.000007465 0.000005889 -0.000029826 0.000017551 -0.000111210 0.000017233 0.000007448 0.000039706 -0.000004448 -0.000012620 -0.000010124 -0.000044464 0.000026647 0.000040579 0.000004623 -0.000017733 0.000164976 0.000013239 0.000009649 0.000011472 0.000033581 -0.000013063 -0.000004726 -0.000012944 0.000004511 0.000020147 0.000021726 0.000011639 -0.000005767 -0.000012554 -0.000023433 -0.000016940 -0.000001737 -0.000005503 -0.000008567 -0.000036484 0.000026558 0.000015325 -0.000006542 0.000007713 0.000020473 0.000007540 0.000008757 0.000003798 0.000018381 -0.000014144 -0.000018117 -0.000002625 0.000009709 -0.000004119 0.000000566 -0.000002088 0.000011590 -0.000000018 0.000007915 -0.000002510 -0.000022973 -0.000008043 -0.000015291 -0.000001233 0.000025949 -0.000016044 -0.000000814 -0.000001949 -0.000007280 -0.000004513 -0.000000732 0.000002924 -0.000000256 0.000005670 0.000003114 0.000000482 -0.000004457 0.000002446 0.000006166 -0.000008805 -0.000000667 -0.000001072 0.000005098 -0.000007695 -0.000000533 -0.000003722 -0.000001319 -0.000000719 0.000000047 0.000002408 -0.000004189 0.000005501 0.000007632 -0.000004667 -0.000011156 -0.000013751 -0.000009216 0.000006892 -0.000007628 376.2344999999997 AuxInfo=1/0/N:27,25,29,28,23,22,26,24,13,14,12,10,11,17,16,9,21,20,18,15,19,8,7,5,4,2,1,3,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1,27.1,29.1/rA:45O1O1OOOO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s9;s9s10;s10;s11s13;s1s7;s15;;s2s8s17;s3s6s11;s4s16;s5s17;s16;s17;s20;s22;s21;s23;s24s25;s26s27;s12;s13;s14;s7;s8;s22;s23;s24;s25;s26;s27;s28;s29;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000191314 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C21H16N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 376.2344999999997 0 1 AuxInfo=1/0/N:27,25,29,28,23,22,26,24,13,14,12,10,11,17,16,9,21,20,18,15,19,8,7,5,4,2,1,3,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1,27.1,29.1/rA:45O1O1OOOO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s9;s9s10;s10;s11s13;s1s7;s15;;s2s8s17;s3s6s11;s4s16;s5s17;s16;s17;s20;s22;s21;s23;s24s25;s26s27;s12;s13;s14;s7;s8;s22;s23;s24;s25;s26;s27;s28;s29;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15316.inp" -scrdir="/scratch/" chk=000191314-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000191314 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 16 16 16 16 16 16 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000163 0.000039 0.038910 0.014230 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.780137e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2496.8947863138 322 760 322 102 102 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.2344999999997 AuxInfo=1/0/N:27,25,29,28,23,22,26,24,13,14,12,10,11,17,16,9,21,20,18,15,19,8,7,5,4,2,1,3,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1,27.1,29.1/rA:45O1O1OOOO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s9;s9s10;s10;s11s13;s1s7;s15;;s2s8s17;s3s6s11;s4s16;s5s17;s16;s17;s20;s22;s21;s23;s24s25;s26s27;s12;s13;s14;s7;s8;s22;s23;s24;s25;s26;s27;s28;s29;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.879146 0.000000 6.571043 6.902562 0.000000 4.223174 9.312103 5.063372 0.000000 4.862624 4.268723 8.805839 8.761349 0.000000 5.121121 7.794427 2.310577 2.765990 8.535185 0.000000 2.355886 6.741978 4.341404 2.670196 6.225444 2.771641 0.000000 4.592612 2.349639 6.393742 7.526683 2.655358 6.575684 4.870494 0.000000 2.944628 5.396107 3.767178 3.923878 5.522922 3.012264 1.417184 3.719672 0.000000 4.128696 2.972144 5.004694 6.382546 3.862666 5.199005 3.776714 1.411801 2.474658 0.000000 4.383000 5.347376 2.406266 4.367798 6.486893 2.448242 2.482921 4.252527 1.447899 2.843594 0.000000 2.789672 4.363885 4.857647 5.133060 4.126226 4.418492 2.475062 2.396910 1.416267 1.418154 2.456785 0.000000 5.247494 2.896483 4.112968 6.671779 5.136489 4.913804 4.299276 2.501430 2.882142 1.423804 2.479076 2.466475 0.000000 5.311900 4.253642 2.717756 5.787773 6.283407 3.688153 3.769317 3.744344 2.471134 2.420774 1.423212 2.800945 1.398768 0.000000 1.276974 7.345698 5.737917 2.956987 5.947465 4.026280 1.399659 5.207771 2.515837 4.414741 3.809360 2.997050 5.260248 4.985072 0.000000 2.402323 8.857316 6.527869 2.402979 7.262905 4.462207 2.498369 6.712998 3.853950 5.918021 4.964962 4.502520 6.693723 6.266038 1.512834 0.000000 6.594958 2.420229 8.659957 9.935667 2.437089 9.030475 7.279617 2.467822 6.183502 3.834084 6.664883 4.828860 4.565773 5.945385 7.434922 8.896909 0.000000 5.968578 1.271847 7.177809 8.854405 3.001371 7.691536 6.211020 1.394283 4.983135 2.525256 5.277454 3.740238 3.069298 4.460143 6.600877 8.107000 1.513721 0.000000 5.219468 6.692584 1.406708 3.844643 7.918008 1.266976 2.946614 5.720410 2.555747 4.310573 1.468239 3.823378 3.796171 2.488759 4.339083 5.134263 8.124084 6.716764 0.000000 3.736499 9.736905 6.295028 1.397405 8.553012 4.030589 3.025859 7.732956 4.436414 6.764918 5.229184 5.395011 7.311486 6.630270 2.624452 1.424040 10.030798 9.112820 4.990053 0.000000 6.187246 3.750915 9.374027 9.925956 1.413228 9.412965 7.320328 2.980596 6.434701 4.377521 7.187463 5.019743 5.414100 6.715552 7.203668 8.575599 1.424759 2.627009 8.652754 9.823688 0.000000 2.756771 9.609260 7.917273 3.689913 7.397170 5.874663 3.755890 7.344902 4.999154 6.771616 6.233202 5.368483 7.722414 7.461441 2.489759 1.420735 9.311421 8.723433 6.518129 2.428851 8.780352 0.000000 8.011125 2.785786 9.575896 11.258065 3.717854 10.180034 8.602316 3.735208 7.437138 5.004337 7.761511 6.131383 5.471983 6.870253 8.826888 10.299389 1.420075 2.488576 9.191879 11.409205 2.428975 10.730694 0.000000 4.875857 11.132284 7.494351 2.455808 9.735186 5.188015 4.437034 9.088304 5.849132 8.161246 6.611441 6.778340 8.724539 8.021761 3.905836 2.476582 11.338886 10.475506 6.255647 1.414446 11.049131 2.814292 12.731460 0.000000 4.163061 11.013990 8.905394 4.214691 8.724480 6.727782 4.962877 8.752388 6.284643 8.161164 7.431496 6.751712 9.068389 8.720681 3.811970 2.472681 10.697377 10.130270 7.535103 2.817938 10.120546 1.407519 12.116874 2.445455 0.000000 7.301607 4.893759 10.786099 11.196140 2.450787 10.801045 8.629024 4.392358 7.808718 5.790775 8.597075 6.392534 6.804957 8.121081 8.398163 9.703022 2.475049 3.906043 10.061060 11.002608 1.413256 9.764792 2.812224 12.172201 11.052532 0.000000 8.907189 4.192336 10.958528 12.396244 4.232392 11.475724 9.743701 4.936582 8.655108 6.277861 9.081484 7.300428 6.847563 8.246129 9.831796 11.262068 2.472801 3.811618 10.526968 12.444370 2.819186 11.558552 1.407302 13.723880 12.914464 2.445200 0.000000 5.045116 11.712047 8.717865 3.733045 9.810640 6.435910 5.236443 9.539096 6.641945 8.776159 7.592658 7.360751 9.513234 8.966002 4.367211 2.858692 11.639250 10.932499 7.420788 2.443014 11.181984 2.440271 13.054017 1.409609 1.415470 12.194494 13.939076 0.000000 8.593585 5.070031 11.509230 12.366867 3.737055 11.756754 9.754348 5.200001 8.816954 6.607872 9.451322 7.410893 7.423158 8.798390 9.639763 10.991224 2.858103 4.367326 10.918406 12.257653 2.443553 11.118220 2.438817 13.465083 12.423750 1.410122 1.414875 13.540699 0.000000 2.009742 4.871447 5.841994 5.266083 3.546171 5.101107 2.680587 2.609458 2.153456 2.186636 3.439353 1.091914 3.458757 3.892823 2.646380 4.129589 4.791373 3.999955 4.702320 5.242274 4.665313 4.746834 6.180611 6.551082 6.153720 5.952104 7.206494 6.935764 7.107642 0.000000 6.238522 2.194227 4.732857 7.739592 5.383382 5.853857 5.389086 2.763113 3.971924 2.182907 3.471042 3.451449 1.089880 2.181071 6.326941 7.773694 4.295742 2.797525 4.669692 8.400619 5.374474 8.774659 4.951967 9.813625 10.132037 6.697775 6.357655 10.599341 7.115772 4.357530 0.000000 6.353290 4.707937 2.283138 6.348721 7.255443 3.921482 4.636824 4.648900 3.450009 3.416438 2.158231 3.893514 2.158176 1.092745 5.930695 7.123081 6.671864 5.159581 2.654720 7.332600 7.571267 8.379068 7.448739 8.687971 9.588384 8.958219 8.849809 9.724288 9.526687 4.985335 2.514082 0.000000 3.258263 7.484448 3.909693 1.846214 7.254208 1.952064 1.041677 5.768995 2.096967 4.570060 2.623859 3.383581 4.844816 4.037104 2.092713 2.621287 8.212102 7.067443 2.519668 2.612641 8.321366 4.021894 9.502063 3.987976 5.028198 9.645448 10.683519 5.012892 10.746791 3.708726 5.919938 4.721243 0.000000 4.076386 3.226822 7.044414 7.488750 1.775783 6.916860 4.851232 1.032323 3.928925 2.087579 4.759000 2.513340 3.396687 4.508257 4.903706 6.361383 2.535623 2.058434 6.209939 7.508837 2.506651 6.815351 3.942579 8.805790 8.212601 3.884231 4.938816 9.114171 4.913780 2.268071 3.778721 5.490562 5.834304 0.000000 2.329385 9.150607 8.305351 4.546287 6.564690 6.433106 3.994364 6.829668 5.033617 6.451463 6.388385 5.107281 7.548516 7.487395 2.604241 2.146716 8.614453 8.171970 6.902096 3.406781 7.967241 1.094497 10.030208 3.908385 2.188273 8.871572 10.771972 3.443716 10.246621 4.311869 8.554041 8.476918 4.505347 6.185445 0.000000 8.492387 2.356976 9.256524 11.432532 4.577257 10.102342 8.800088 3.982955 7.537254 5.062642 7.655404 6.334742 5.238817 6.608436 9.187833 10.688746 2.144222 2.598278 9.030875 11.710842 3.405997 11.242448 1.094989 13.070991 12.643989 3.906724 2.189842 13.498415 3.443734 6.565176 4.532379 7.042518 9.631603 4.440318 10.618259 0.000000 5.858811 11.847747 7.601375 2.705034 10.704471 5.305907 5.107283 9.896197 6.481109 8.880628 7.055622 7.537632 9.310853 8.478424 4.799015 3.464936 12.208373 11.269320 6.481125 2.179183 11.991536 3.911647 13.583860 1.097406 3.443304 13.150185 14.622556 2.180974 14.420657 7.421139 10.390711 9.037333 4.474351 9.687528 5.005627 13.867088 0.000000 4.782446 11.651488 9.947961 5.308994 9.024009 7.797180 5.906354 9.343969 7.170860 8.882211 8.383680 7.496474 9.879700 9.629469 4.663225 3.459185 11.133088 10.695189 8.567706 3.912370 10.434203 2.173624 12.546397 3.438668 1.094448 11.256931 13.248599 2.182274 12.651337 6.790640 10.922635 10.534520 6.058733 8.713406 2.528402 13.146218 4.350662 0.000000 7.299102 5.876370 11.407961 11.356448 2.686641 11.221350 8.878598 5.062138 8.209152 6.409289 9.134812 6.808833 7.544821 8.802525 8.475701 9.678214 3.465127 4.801846 10.580182 11.029958 2.179776 9.581277 3.909983 12.119074 10.802606 1.097771 3.441918 12.015934 2.179419 6.210208 7.552356 9.701916 9.913861 4.376897 8.622392 5.004394 13.135284 10.904262 0.000000 9.976434 4.813335 11.694495 13.389501 5.326643 12.353198 10.733749 5.884396 9.598701 7.176411 9.931453 8.272612 7.610690 9.004670 10.875771 12.319131 3.459093 4.662071 11.355789 13.481084 3.913453 12.640871 2.173651 14.774730 14.000911 3.438585 1.094283 15.014251 2.181894 8.239607 7.007524 9.521068 11.652199 5.973186 11.861973 2.531019 15.659331 14.341275 4.348952 0.000000 6.110916 12.806605 9.646831 4.622032 10.830427 7.344607 6.312906 10.627340 7.722971 9.871368 8.636618 8.456059 10.598322 10.022263 5.462293 3.954073 12.705131 12.020085 8.387499 3.434202 12.212822 3.436591 14.121925 2.171101 2.185298 13.191374 14.984568 1.095396 14.550594 8.021688 11.685520 10.753547 6.035770 10.185771 4.358483 14.581042 2.506431 2.522180 12.970303 16.063804 0.000000 9.472285 6.136835 12.601543 13.339815 4.618530 12.814657 10.749923 6.275335 9.856875 7.685817 10.527829 8.445046 8.518031 9.892006 10.563744 11.873815 3.953251 5.462210 11.995737 13.171365 3.433755 11.914729 3.435585 14.342659 13.184277 2.170874 2.185232 14.348307 1.095170 8.084165 8.204202 10.621331 11.754395 5.935643 10.999741 4.359574 15.320625 13.343918 2.502644 2.522855 15.334746 0.000000 7.148718 7.895124 0.994115 5.028461 9.716243 2.340105 4.831466 7.352500 4.497908 5.953360 3.246422 5.696586 5.104076 3.706943 6.195030 6.787200 9.643241 8.165955 1.955423 6.346424 10.329793 8.196478 10.569399 7.425227 9.064131 11.742887 11.950869 8.721901 12.488805 6.628939 5.721369 3.248414 4.210509 7.967109 8.696903 10.248135 7.388979 10.133227 12.340465 12.688566 9.582535 13.579924 0.000000 5.202424 10.095457 5.227681 0.986021 9.727068 2.962029 3.573793 8.404133 4.735442 7.206783 4.967043 6.013888 7.369651 6.367151 3.936195 3.267843 10.835548 9.706900 4.181152 2.017342 10.872319 4.439699 12.137236 2.572963 4.729252 12.156243 13.302915 3.970857 13.310545 6.214361 8.412953 6.798998 2.646475 8.416811 5.376706 12.266981 2.400436 5.810754 12.332941 14.281924 4.691159 14.293410 5.001961 0.000000 4.970688 5.247809 9.560883 9.057736 0.987050 9.105935 6.637387 3.592867 6.112220 4.709962 7.196431 4.767209 6.037585 7.120336 6.157374 7.349292 3.283671 3.983833 8.590492 8.701329 2.010477 7.294090 4.437541 9.794036 8.554049 2.522825 4.704112 9.728609 3.925377 4.015483 6.343221 8.124565 7.677677 2.641554 6.372134 5.382778 10.806867 8.737874 2.329489 5.783062 10.705555 4.632301 10.442108 10.038122 0.000000 C21H16N2O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.2344999999997 AuxInfo=1/0/N:27,25,29,28,23,22,26,24,13,14,12,10,11,17,16,9,21,20,18,15,19,8,7,5,4,2,1,3,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1,27.1,29.1/rA:45O1O1OOOO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s9;s9s10;s10;s11s13;s1s7;s15;;s2s8s17;s3s6s11;s4s16;s5s17;s16;s17;s20;s22;s21;s23;s24s25;s26s27;s12;s13;s14;s7;s8;s22;s23;s24;s25;s26;s27;s28;s29;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2647756 0.0739593 0.0578618 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 111342 LenC2= 15965 LenP2D= 48503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 3.11D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 299 299 299 300 300 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1368.51150422582 -1368.65829912814 -0.146794902315 -1368.78735212625 -0.129052998109 -1367.97626697300 0.811085153243 -1368.99934683033 -1.023079857328 -1369.05081826152 -0.051471431186 -1369.05677621098 -0.005957949458 -1369.05722746818 -0.000451257206 -1369.05728211170 -0.000054643514 -1369.05730130029 -0.000019188595 -1369.05725327137 0.000048028924 -1369.05726643345 -0.000013162081 -1369.05726028073 0.000006152718 -1369.05726690354 -0.000006622808 -1369.05726719941 -0.000000295873 -1369.05726720112 -0.000000001710 -1369.05726720119 -0.000000000071 -1369.05726720127 -0.000000000072 -1369.05726720 18 1.362613861310e+03 -8.193222013033e+03 2.964656098208e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334084 IEndB= 334084 NGot= 402653184 MDV= 402439747 LenX= 402439747 LenY= 402335622 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652408 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= 610000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.24D-14 1.00D-09 XBig12= 1.29D+03 2.01D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.24D-14 1.00D-09 XBig12= 4.74D+02 4.53D+00. 135 vectors produced by pass 2 Test12= 2.24D-14 1.00D-09 XBig12= 1.51D+00 9.29D-02. 135 vectors produced by pass 3 Test12= 2.24D-14 1.00D-09 XBig12= 1.34D-03 2.58D-03. 119 vectors produced by pass 4 Test12= 2.24D-14 1.00D-09 XBig12= 3.27D-07 4.01D-05. 29 vectors produced by pass 5 Test12= 2.24D-14 1.00D-09 XBig12= 3.41D-11 4.58D-07. 2 vectors produced by pass 6 Test12= 2.24D-14 1.00D-09 XBig12= 6.82D-15 4.83D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 690 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 311.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 490.614 4.250 342.180 0.826 3.202 100.317 866.496 10.534 726.364 5.795 10.416 151.712 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7632.200S 2017-10-20T11:31:44.000+02:00 -18.82624 -18.80981 -18.80422 -18.76057 -18.73658 -18.73434 -14.03428 -14.02882 -10.03362 -10.01008 -10.00794 -9.99618 -9.98699 -9.96430 -9.95829 -9.93403 -9.92974 -9.92911 -9.92707 -9.92347 -9.92331 -9.92197 -9.91824 -9.91686 -9.91276 -9.91106 -9.90907 -9.89793 -9.89597 -1.01069 -1.00153 -0.99096 -0.95013 -0.94665 -0.92783 -0.86191 -0.85207 -0.79504 -0.78792 -0.77199 -0.71604 -0.70555 -0.69452 -0.68982 -0.68412 -0.67521 -0.62422 -0.59889 -0.58896 -0.58132 -0.57443 -0.56598 -0.55367 -0.53337 -0.52045 -0.51060 -0.50859 -0.49062 -0.47542 -0.46939 -0.46521 -0.44081 -0.43477 -0.42690 -0.42110 -0.41704 -0.40926 -0.40081 -0.39664 -0.39570 -0.39438 -0.38985 -0.38627 -0.37765 -0.36964 -0.36924 -0.36121 -0.35986 -0.35877 -0.35105 -0.34725 -0.33523 -0.33008 -0.32807 -0.32173 -0.31649 -0.31272 -0.31097 -0.30651 -0.30054 -0.28539 -0.26930 -0.25715 -0.24098 -0.23543 -0.23421 -0.22218 -0.21302 -0.20832 -0.20420 -0.20218 -0.19558 -0.09526 -0.07963 -0.06454 -0.04658 -0.03934 -0.02935 -0.00312 0.00725 0.01474 0.02204 0.03090 0.04340 0.07080 0.08346 0.10243 0.10371 0.10925 0.11730 0.12288 0.12554 0.12787 0.12965 0.13263 0.14400 0.14772 0.15325 0.15637 0.15947 0.16464 0.16782 0.17284 0.18070 0.18982 0.19558 0.19969 0.20259 0.21560 0.21940 0.22784 0.23159 0.24061 0.24671 0.24921 0.25086 0.25247 0.26131 0.26422 0.26535 0.26846 0.27257 0.27373 0.28030 0.28407 0.28878 0.29097 0.30090 0.30865 0.31335 0.31955 0.32274 0.32485 0.32544 0.33197 0.33879 0.34406 0.34883 0.35498 0.35676 0.35849 0.36115 0.36287 0.36996 0.37123 0.37475 0.37578 0.38111 0.38236 0.38890 0.39086 0.39552 0.39740 0.39804 0.40088 0.40841 0.41337 0.41617 0.41929 0.42571 0.42806 0.43557 0.43894 0.45007 0.45146 0.45287 0.45882 0.46978 0.48126 0.48615 0.50110 0.50605 0.51629 0.52714 0.52917 0.53741 0.54094 0.54914 0.55694 0.56453 0.57132 0.57603 0.59737 0.59985 0.60583 0.61297 0.61592 0.62227 0.62923 0.63835 0.64297 0.66132 0.66569 0.67130 0.68481 0.69092 0.69248 0.69974 0.70300 0.71249 0.71440 0.72419 0.75967 0.78216 0.78482 0.79429 0.79695 0.80359 0.82012 0.82947 0.83514 0.86181 0.87548 0.88398 0.90156 0.90460 0.90871 0.91949 0.93318 0.94627 0.95188 0.96505 0.96933 0.97821 0.98280 0.99521 1.00173 1.02303 1.03482 1.04789 1.05505 1.05944 1.10943 1.11745 1.11905 1.12428 1.13117 1.15114 1.15372 1.18502 1.19513 1.20453 1.21518 1.22093 1.22970 1.25059 1.25868 1.29339 1.33899 1.35003 1.37160 1.39860 1.42537 1.46091 1.46925 1.47995 1.52679 1.64849 1.69660 1.73273 1.74565 1.76586 1.77059 22.24105 22.28968 22.33255 22.49326 22.49682 22.51220 22.55832 22.56430 22.57574 22.58029 22.59231 22.61636 22.65010 22.65689 22.67169 22.67912 22.69668 22.74450 22.76009 22.76712 22.79190 31.52821 31.54353 41.47220 41.48797 41.51395 41.56083 41.56861 41.57721 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O O 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 H -0.302661 -0.273687 -0.442555 -0.487156 -0.520478 -0.308313 -0.512278 -0.496434 0.383917 0.556708 0.029444 -0.632843 -0.385246 -0.292037 0.143275 0.087094 0.084724 0.137988 0.120024 0.240255 0.254155 -0.296289 -0.293478 -0.388645 -0.257751 -0.387804 -0.252335 -0.195735 -0.197345 0.319971 0.314541 0.276187 0.474927 0.409553 0.280336 0.283628 0.222175 0.232785 0.220885 0.236751 0.231694 0.234503 0.381067 0.380661 0.385824 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O O N N C C C C C C C C C C C C C C C C C C C C C -0.302661 -0.273687 -0.061487 -0.106495 -0.134654 -0.308313 -0.037351 -0.086881 0.383917 0.556708 0.029444 -0.312872 -0.070705 -0.015850 0.143275 0.087094 0.084724 0.137988 0.120024 0.240255 0.254155 -0.015953 -0.009850 -0.166470 -0.024967 -0.166920 -0.015585 0.035959 0.037158 0.00000 7.98189367e-01 -1.53915387e+00 4.82597390e-02 4.90614039e+02 4.24999836e+00 3.42179630e+02 8.25746156e-01 3.20216428e+00 1.00316976e+02 -4.7634 -3.6609 -0.0012 -0.0009 -0.0007 1.7416 10.4312 23.9522 28.2971 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.3160 23.9417 28.2757 37.3410 41.3518 59.1411 74.6928 99.3937 107.8394 122.5526 136.3291 148.1361 160.2640 162.8311 200.0426 237.0714 249.3853 259.7794 290.4158 300.8222 312.7708 332.4965 334.2543 336.0914 353.8973 377.8889 386.5877 419.3724 433.7677 437.0835 464.0869 504.5397 513.1803 522.1878 525.2146 528.7655 537.6409 550.5317 563.4647 581.8059 591.5670 637.8473 646.7836 654.4415 672.1659 679.6897 690.6722 723.4632 752.3799 754.5886 761.9958 768.0619 770.3108 772.2191 803.2218 812.9679 853.7295 856.4912 861.3768 864.1533 870.9304 878.4864 951.1499 959.1602 961.2106 965.8629 968.9870 998.8149 999.2512 1003.0124 1004.3234 1032.5473 1037.4330 1059.2829 1068.6775 1080.3499 1100.5335 1127.5928 1140.7389 1150.4124 1169.8233 1171.6293 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