Gaussian 09 GINC-KIMIK2079 CBGUSER 000285265 EM64L-G09RevD.01 27-Mar-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 270.24169999999987 0 1 AuxInfo=1/0/N:20,18,19,14,13,10,12,9,16,17,11,8,7,15,5,6,4,2,3,1/E:(2,3)(9,10)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,14.3,18.1,19.1/rA:39SO1O1NCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4s5;s5;s6;s7;s8s9;s5;s7;s11;s12s13;s1;s15;s15;s16;s17;s18s19;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s4;s12;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16498.inp" -scrdir="/scratch/" chk=000285265.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 000285265 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 2 3 4 15 6 31 6 7 11 21 8 22 9 12 23 10 24 25 10 26 27 28 29 13 30 14 32 14 33 34 16 17 18 35 19 36 20 37 20 38 39 1.4476 1.4534 1.7194 1.7325 1.4914 1.0267 1.5602 1.5552 1.511 1.1152 1.5432 1.1262 1.5383 1.51 1.1254 1.5313 1.1068 1.1057 1.532 1.1074 1.1064 1.1083 1.1058 1.3421 1.0901 1.3424 1.0851 1.4667 1.0883 1.0871 1.3984 1.3976 1.3977 1.0967 1.3988 1.0945 1.3996 1.0888 1.3989 1.0888 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 6 6 6 7 7 11 4 4 4 5 5 8 5 5 5 9 9 12 6 6 6 10 10 24 7 7 7 10 10 26 8 8 8 9 9 28 5 5 13 7 7 14 11 11 14 12 12 13 1 1 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 4 15 4 15 15 6 31 31 7 11 21 11 21 21 5 8 22 8 22 22 9 12 23 12 23 23 10 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 13 30 30 14 32 32 14 33 33 13 34 34 16 17 17 18 35 35 19 36 36 20 37 37 20 38 38 19 39 39 120.3243 107.6995 109.8872 107.0139 108.2468 102.1126 119.0237 116.9777 111.9377 111.5724 108.8605 109.053 110.0745 107.6106 109.6439 111.7642 107.4116 108.8751 111.1854 108.4862 109.064 111.7694 111.4765 106.7336 112.7429 107.656 106.0309 110.3213 109.4256 110.6036 110.3918 110.2753 105.7284 112.1406 109.2355 109.882 109.64 109.9977 105.7412 110.6375 109.9754 110.024 109.8549 110.1576 106.0931 121.3646 116.2519 122.3271 120.5031 116.69 122.7657 120.4834 122.3146 117.1977 120.1512 122.753 117.088 119.7413 120.0077 120.2465 119.9353 120.056 120.0068 119.8963 120.3114 119.7909 119.835 120.027 120.1376 119.8587 119.9953 120.1455 120.2265 119.8774 119.8959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2 2 3 3 15 15 2 2 3 3 4 4 1 1 1 31 31 31 7 7 7 11 11 11 21 21 21 6 6 6 11 11 11 21 21 21 6 6 7 7 21 21 4 4 4 5 5 5 22 22 22 5 5 5 12 12 12 23 23 23 5 5 9 9 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 5 5 30 30 7 7 32 32 11 11 33 33 1 1 17 17 1 1 16 16 15 15 35 35 15 15 36 36 16 16 37 37 17 17 38 38 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 4 4 4 4 4 4 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 31 6 31 6 31 16 17 16 17 16 17 5 8 22 5 8 22 4 8 22 4 8 22 4 8 22 9 12 23 9 12 23 9 12 23 13 30 13 30 13 30 10 24 25 10 24 25 10 24 25 10 26 27 10 26 27 10 26 27 14 32 14 32 14 32 9 28 29 9 28 29 9 28 29 8 28 29 8 28 29 8 28 29 14 33 14 33 13 34 13 34 12 34 12 34 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 19 39 19 39 18 39 18 39 27.0244 166.653 -103.6598 35.9687 142.7264 -77.645 -140.127 39.0972 -6.9227 172.3016 105.7748 -75.0009 93.213 -144.5776 -26.6095 -48.3016 73.9079 -168.124 173.2997 53.2801 -66.6495 -65.0254 174.955 55.0254 54.5661 -65.4534 174.617 -50.8507 76.3395 -168.3089 -171.8205 -44.6302 70.7213 68.7393 -164.0705 -48.719 -91.5729 85.7566 31.0092 -151.6613 149.2036 -33.4668 -179.9385 58.4206 -57.6618 -57.3702 -179.0111 64.9066 62.2159 -59.425 -175.5073 53.1176 -68.6379 175.7845 -73.3861 164.8584 49.2808 170.0199 48.2644 -67.3132 33.2141 -149.0569 159.8743 -22.3967 -82.5692 95.1598 59.0864 -62.4511 -178.9633 -179.8471 58.6154 -57.8968 -63.3834 175.0791 58.5669 -57.302 64.3066 -179.1738 64.2219 -174.1696 -57.6499 -179.9033 -58.2948 58.2248 -1.368 177.857 -178.5335 0.6915 -3.1712 177.8739 179.2419 0.287 -14.6312 164.3816 166.1052 -14.882 179.6827 0.1953 0.4603 -179.0271 -179.7027 -0.1297 -0.4823 179.0906 -0.1543 -179.9135 179.3333 -0.4259 0.1986 179.9689 -179.3766 0.3937 -0.1281 -179.958 179.6308 -0.199 0.106 179.9358 -179.664 0.1658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66179 LenC2= 11707 LenP2D= 37106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 9.25D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00450 0.00589 0.00655 0.00820 0.01070 0.01235 0.01255 0.01383 0.01627 0.01799 0.01815 0.01966 0.02090 0.02098 0.02103 0.02104 0.02107 0.02111 0.02113 0.02116 0.02120 0.02215 0.02382 0.03790 0.04056 0.04289 0.04476 0.04520 0.04667 0.04850 0.05136 0.05370 0.05467 0.05739 0.06161 0.06726 0.07377 0.07991 0.08091 0.08150 0.08697 0.09081 0.09557 0.10223 0.11255 0.12046 0.12498 0.12684 0.14087 0.15743 0.15794 0.15868 0.15955 0.15992 0.15996 0.16000 0.16001 0.16009 0.16274 0.16608 0.17098 0.18739 0.19697 0.20030 0.21969 0.21991 0.22006 0.24050 0.24709 0.24861 0.25229 0.26045 0.26960 0.28536 0.28644 0.28790 0.30150 0.30424 0.30622 0.31022 0.31674 0.32362 0.32805 0.32910 0.32970 0.33014 0.33067 0.33191 0.34049 0.34295 0.34735 0.34786 0.34945 0.34956 0.35003 0.35136 0.35348 0.36580 0.39583 0.41639 0.41870 0.43192 0.45557 0.45779 0.45948 0.47418 0.48169 0.53610 0.55628 0.93488 RFO step: Lambda=-4.64503413D-08. 1 2 0.00077588 0.00000037 0.00000022 0.00000012 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 3.07652 3.09363 3.55839 3.57269 2.82421 1.96541 2.96513 2.95125 2.88588 2.10202 2.93144 2.09394 2.92515 2.88403 2.10829 2.91976 2.08783 2.09713 2.91711 2.09623 2.09373 2.09514 2.09138 2.58592 2.07176 2.58250 2.07640 2.78244 2.07155 2.07204 2.65162 2.65288 2.67419 2.06902 2.67158 2.06811 2.67295 2.06915 2.67565 2.06918 2.07006 2.13508 1.84959 1.88553 1.95096 1.85726 1.74552 2.02343 1.82518 1.96954 1.95817 1.92478 1.86107 1.92705 1.87166 1.91909 1.97965 1.85324 1.86477 1.95558 1.90218 1.90506 1.95587 1.93868 1.85380 1.96766 1.88514 1.85527 1.93990 1.89455 1.90539 1.94441 1.90984 1.86801 1.94768 1.91083 1.90857 1.90234 1.92833 1.86415 1.92855 1.91069 1.91505 1.91390 1.92740 1.86721 2.09865 2.07950 2.09968 2.10035 2.06385 2.11579 2.11044 2.09576 2.07611 2.09395 2.11309 2.07611 2.05600 2.06113 2.16578 2.05123 2.09926 2.13237 2.05085 2.10463 2.12753 2.09688 2.08814 2.09815 2.09757 2.08796 2.09766 2.10396 2.08993 2.08925 0.57390 2.75430 -1.79130 0.38910 2.53179 -1.57099 -2.59346 0.52387 -0.27185 2.84548 1.75992 -1.40594 1.56126 -2.56675 -0.53503 -0.54303 1.61215 -2.63932 2.97553 0.87749 -1.23275 -1.15168 3.03347 0.92323 0.93135 -1.16669 3.00626 -0.87313 1.34516 -2.92792 -3.02783 -0.80954 1.20057 1.16471 -2.90019 -0.89008 -1.59672 1.43416 0.57722 -2.67509 2.63902 -0.61328 -3.12030 1.01856 -1.01196 -0.95013 -3.09445 1.15821 1.15845 -0.98587 -3.01640 0.94665 -1.16091 3.08544 -1.25597 2.91965 0.88282 2.98265 0.87509 -1.16174 0.59356 -2.63275 2.80537 -0.42093 -1.41565 1.64123 1.01559 -1.09405 -3.13824 3.13093 1.02129 -1.02291 -1.09012 3.08342 1.03922 -1.01554 1.09219 -3.13760 1.09698 -3.07848 -1.02509 3.14022 -1.03524 1.01816 -0.04888 3.04747 -3.07847 0.01788 -0.06196 3.07090 -3.11629 0.01657 -0.24192 2.90821 2.94441 -0.18863 3.12893 0.01379 0.01318 -3.10196 -3.12648 -0.00474 -0.01080 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0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00062 -0.00028 -0.00052 -0.00019 -0.00064 -0.00030 -0.00131 -0.00128 -0.00132 -0.00129 -0.00139 -0.00137 0.00042 0.00043 0.00047 0.00014 0.00015 0.00018 0.00021 0.00012 0.00015 0.00021 0.00012 0.00015 0.00024 0.00014 0.00018 -0.00001 -0.00003 -0.00003 -0.00008 -0.00010 -0.00010 0.00003 0.00001 0.00000 -0.00008 -0.00004 -0.00004 0.00001 -0.00017 -0.00012 -0.00009 -0.00002 -0.00010 -0.00013 -0.00006 -0.00014 -0.00014 -0.00008 -0.00016 -0.00009 -0.00007 -0.00011 -0.00006 -0.00004 -0.00009 -0.00010 -0.00008 -0.00013 0.00016 0.00023 0.00013 0.00020 0.00018 0.00025 0.00005 0.00003 -0.00001 0.00006 0.00004 -0.00001 0.00002 0.00000 -0.00004 0.00005 0.00007 0.00012 0.00006 0.00007 0.00013 0.00006 0.00007 0.00013 0.00012 0.00013 0.00007 0.00007 -0.00007 0.00002 -0.00015 -0.00005 -0.00008 -0.00017 -0.00008 -0.00017 0.00005 0.00013 0.00002 0.00010 -0.00006 -0.00010 -0.00003 -0.00006 0.00000 0.00000 -0.00008 -0.00008 0.00001 0.00000 0.00005 0.00004 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 3.07652 3.09387 3.55807 3.57194 2.82419 1.96534 2.96501 2.95128 2.88587 2.10202 2.93135 2.09398 2.92514 2.88401 2.10829 2.91982 2.08782 2.09712 2.91714 2.09622 2.09373 2.09513 2.09137 2.58594 2.07175 2.58252 2.07638 2.78238 2.07154 2.07203 2.65166 2.65294 2.67415 2.06902 2.67153 2.06812 2.67294 2.06915 2.67564 2.06918 2.07005 2.13513 1.84959 1.88541 1.95077 1.85729 1.74582 2.02343 1.82527 1.96974 1.95820 1.92484 1.86112 1.92700 1.87159 1.91906 1.97955 1.85338 1.86476 1.95555 1.90220 1.90504 1.95585 1.93867 1.85378 1.96766 1.88518 1.85528 1.93988 1.89461 1.90544 1.94434 1.90982 1.86803 1.94768 1.91085 1.90858 1.90232 1.92830 1.86417 1.92854 1.91069 1.91502 1.91392 1.92738 1.86726 2.09866 2.07954 2.09963 2.10032 2.06396 2.11572 2.11044 2.09570 2.07618 2.09396 2.11303 2.07617 2.05618 2.06111 2.16562 2.05132 2.09925 2.13229 2.05094 2.10450 2.12757 2.09689 2.08811 2.09817 2.09758 2.08794 2.09766 2.10392 2.08996 2.08926 0.57329 2.75401 -1.79183 0.38890 2.53116 -1.57130 -2.59477 0.52259 -0.27317 2.84419 1.75852 -1.40730 1.56168 -2.56633 -0.53457 -0.54289 1.61229 -2.63913 2.97574 0.87761 -1.23259 -1.15147 3.03358 0.92338 0.93159 -1.16655 3.00644 -0.87314 1.34513 -2.92795 -3.02790 -0.80964 1.20047 1.16474 -2.90018 -0.89007 -1.59680 1.43412 0.57718 -2.67508 2.63886 -0.61340 -3.12039 1.01854 -1.01207 -0.95025 -3.09451 1.15807 1.15831 -0.98595 -3.01655 0.94656 -1.16099 3.08532 -1.25603 2.91961 0.88273 2.98256 0.87501 -1.16187 0.59372 -2.63252 2.80551 -0.42073 -1.41546 1.64148 1.01564 -1.09402 -3.13826 3.13099 1.02133 -1.02291 -1.09010 3.08342 1.03918 -1.01548 1.09225 -3.13748 1.09704 -3.07841 -1.02496 3.14028 -1.03516 1.01829 -0.04876 3.04759 -3.07840 0.01795 -0.06204 3.07092 -3.11643 0.01652 -0.24200 2.90804 2.94434 -0.18881 3.12898 0.01392 0.01320 -3.10186 -3.12654 -0.00483 -0.01082 3.11088 -0.00351 -3.13965 3.11101 -0.02513 -0.00124 3.13837 -3.12266 0.01694 -0.00784 -3.13921 3.12827 -0.00310 0.01030 -3.14151 -3.12930 0.00208 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000010 0.003754 0.000776 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.269544e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 2 3 4 15 6 31 6 7 11 21 8 22 9 12 23 10 24 25 10 26 27 28 29 13 30 14 32 14 33 34 16 17 18 35 19 36 20 37 20 38 39 1.628 1.6371 1.883 1.8906 1.4945 1.0401 1.5691 1.5617 1.5271 1.1123 1.5512 1.1081 1.5479 1.5262 1.1157 1.5451 1.1048 1.1098 1.5437 1.1093 1.108 1.1087 1.1067 1.3684 1.0963 1.3666 1.0988 1.4724 1.0962 1.0965 1.4032 1.4038 1.4151 1.0949 1.4137 1.0944 1.4145 1.0949 1.4159 1.095 1.0954 -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 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 2 2 2 3 3 4 1 1 6 6 6 6 7 7 11 4 4 4 5 5 8 5 5 5 9 9 12 6 6 6 10 10 24 7 7 7 10 10 26 8 8 8 9 9 28 5 5 13 7 7 14 11 11 14 12 12 13 1 1 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 4 15 4 15 15 6 31 31 7 11 21 11 21 21 5 8 22 8 22 22 9 12 23 12 23 23 10 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 13 30 30 14 32 32 14 33 33 13 34 34 16 17 17 18 35 35 19 36 36 20 37 37 20 38 38 19 39 39 122.3312 105.9735 108.0327 111.782 106.4133 100.011 115.9341 104.5752 112.8462 112.1951 110.2815 106.6314 110.4119 107.238 109.9557 113.4253 106.1825 106.8435 112.0464 108.987 109.1518 112.0629 111.0781 106.215 112.7384 108.0107 106.299 111.1482 108.5497 109.1706 111.4067 109.4259 107.0292 111.5939 109.4826 109.353 108.9961 110.485 106.8077 110.4979 109.4744 109.7244 109.6586 110.4321 106.9835 120.2435 119.1466 120.3029 120.3414 118.2501 121.2256 120.9196 120.0781 118.9526 119.9746 121.071 118.9525 117.8002 118.0939 124.09 117.527 120.279 122.1758 117.5051 120.5862 121.8986 120.1426 119.6416 120.215 120.1818 119.631 120.1871 120.5478 119.7444 119.7052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2 2 3 3 15 15 2 2 3 3 4 4 1 1 1 31 31 31 7 7 7 11 11 11 21 21 21 6 6 6 11 11 11 21 21 21 6 6 7 7 21 21 4 4 4 5 5 5 22 22 22 5 5 5 12 12 12 23 23 23 5 5 9 9 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 5 5 30 30 7 7 32 32 11 11 33 33 1 1 17 17 1 1 16 16 15 15 35 35 15 15 36 36 16 16 37 37 17 17 38 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 4 4 4 4 4 4 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 31 6 31 6 31 16 17 16 17 16 17 5 8 22 5 8 22 4 8 22 4 8 22 4 8 22 9 12 23 9 12 23 9 12 23 13 30 13 30 13 30 10 24 25 10 24 25 10 24 25 10 26 27 10 26 27 10 26 27 14 32 14 32 14 32 9 28 29 9 28 29 9 28 29 8 28 29 8 28 29 8 28 29 14 33 14 33 13 34 13 34 12 34 12 34 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 19 39 19 39 18 39 18 32.8822 157.8097 -102.6341 22.2935 145.0611 -90.0113 -148.5942 30.0157 -15.5761 163.0339 100.8358 -80.5543 89.4535 -147.0641 -30.6552 -31.1131 92.3694 -151.2217 170.4854 50.2767 -70.6311 -65.9865 173.8048 52.897 53.3623 -66.8464 172.2459 -50.0267 77.0718 -167.7572 -173.4818 -46.3832 68.7877 66.7329 -166.1685 -50.9976 -91.4852 82.1715 33.0722 -153.2711 151.2048 -35.1385 -178.7803 58.3593 -57.9812 -54.4383 -177.2987 66.3608 66.3742 -56.4862 -172.8268 54.2392 -66.5154 176.7826 -71.9618 167.2836 50.5816 170.8935 50.139 -66.563 34.0082 -150.8453 160.7361 -24.1175 -81.1106 94.0358 58.1892 -62.6843 -179.8082 179.3892 58.5156 -58.6082 -62.4594 176.667 59.5432 -58.1861 62.5777 -179.7714 62.8523 -176.3839 -58.7331 179.9214 -59.3148 58.3361 -2.8004 174.6071 -176.3833 1.0243 -3.5503 175.9495 -178.5502 0.9497 -13.8612 166.6283 168.7025 -10.8079 179.2742 0.7899 0.755 -177.7294 -179.1339 -0.2715 -0.6187 178.2437 -0.2012 -179.8889 178.2524 -1.4353 -0.0716 179.8151 -178.918 0.9687 -0.448 -179.8638 179.2379 -0.1779 0.5891 -179.9949 -179.2969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.24169999999987 AuxInfo=1/0/N:20,18,19,14,13,10,12,9,16,17,11,8,7,15,5,6,4,2,3,1/E:(2,3)(9,10)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,14.3,18.1,19.1/rA:39SO1O1NCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4s5;s5;s6;s7;s8s9;s5;s7;s11;s12s13;s1;s15;s15;s16;s17;s18s19;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s4;s12;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.447605 0.000000 1.453445 2.516480 0.000000 1.719392 2.562285 2.555635 0.000000 3.610803 3.880213 3.844765 2.526650 0.000000 2.769289 2.951375 3.565876 1.491428 1.560151 0.000000 4.993782 4.960977 5.320609 3.898492 1.555180 2.576210 0.000000 3.975718 4.163829 4.911614 2.446058 2.560401 1.543189 2.984585 0.000000 5.712554 5.714160 6.278061 4.323746 2.561137 2.969017 1.538293 2.518995 0.000000 5.205642 5.105727 6.088584 3.811949 2.981389 2.523394 2.547470 1.531271 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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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74090 1.22758 0.97483 1.00630 1.15470 0.39015 1.80016 1.79920 1.79979 0.20823 0.20820 0.20784 0.75324 0.73824 0.74663 0.48426 0.39000 0.28958 1.13253 0.85904 0.95797 1.02533 1.20139 1.22578 0.98431 0.41811 0.44827 0.28722 1.13251 0.85908 0.95275 1.02052 1.24348 1.01739 1.15688 0.46693 0.29528 0.42561 1.15932 0.83093 0.81504 0.84641 0.99692 1.12862 0.94128 0.30180 0.42047 0.21659 1.17431 0.81403 0.72204 0.60863 0.86236 0.87469 0.89188 0.06063 0.01518 0.18950 1.17441 0.81404 0.72816 0.58797 0.75332 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0.18409 1.17439 0.81414 0.75790 0.50715 0.90834 0.89060 0.82240 -0.03727 0.17724 0.19001 1.17442 0.81413 0.76023 0.52194 0.94026 0.86855 0.80216 0.13579 0.06865 0.13615 0.51434 0.27273 0.50168 0.19284 0.50745 0.27070 0.51333 0.26818 0.51516 0.29843 0.51530 0.28351 0.51534 0.28252 0.51375 0.26843 0.51548 0.28304 0.51531 0.21164 0.48931 0.19872 0.52099 0.24795 0.51879 0.25507 0.51996 0.25732 0.50746 0.20580 0.51093 0.22063 0.51717 0.23912 0.51714 0.24020 0.51719 0.24221 -2.1144 -3.6956 2.2715 4.8257 -103.3222 -127.8672 -125.7376 1.2555 -1.3476 3.5368 15.6535 -8.8915 -6.7619 1.2555 -1.3476 3.5368 -111.0867 12.7277 44.5491 4.9508 -17.6982 2.5485 15.6968 4.5854 -3.3391 -24.5109 -6268.0097 -1534.1160 -693.6545 92.9796 -335.9983 124.0379 88.5991 -281.1749 97.6528 -1367.4028 -1267.4313 -352.2423 96.8804 -82.1962 51.3615 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.24169999999987 AuxInfo=1/0/N:20,18,19,14,13,10,12,9,16,17,11,8,7,15,5,6,4,2,3,1/E:(2,3)(9,10)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,14.3,18.1,19.1/rA:39SO1O1NCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4s5;s5;s6;s7;s8s9;s5;s7;s11;s12s13;s1;s15;s15;s16;s17;s18s19;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s4;s12;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628026 0.000000 1.637077 2.860290 0.000000 1.883019 2.807756 2.917804 0.000000 3.680793 4.015981 4.077524 2.561266 0.000000 2.870682 3.103393 3.859599 1.494509 1.569077 0.000000 5.079658 5.076181 5.557404 3.932289 1.561732 2.598538 0.000000 4.109278 4.300255 5.237910 2.435606 2.587593 1.551250 3.002604 0.000000 5.831012 5.847689 6.558660 4.339700 2.578986 2.995994 1.547922 2.537816 0.000000 5.345501 5.226624 6.411311 3.827376 3.005204 2.554024 2.556901 1.545068 1.543666 0.000000 3.403370 3.664530 3.338929 3.095750 1.527139 2.540741 2.536684 3.924365 3.917423 4.374986 0.000000 5.362129 4.904296 5.911022 4.632133 2.546087 3.243591 1.526164 3.820568 2.559585 3.179975 2.872456 0.000000 4.097787 3.835838 4.092286 4.119495 2.511935 3.357523 2.874603 4.688400 4.357844 4.831228 1.368410 2.458903 0.000000 4.970261 4.371963 5.323703 4.729684 2.895397 3.585432 2.510759 4.581119 3.811986 4.279765 2.472068 1.366598 1.472405 0.000000 1.890585 2.851383 2.829032 2.890986 5.278682 4.193449 6.676152 4.988389 7.156008 6.406479 5.234212 7.056830 5.983963 6.779477 0.000000 2.831558 4.063666 3.049115 3.754337 6.075244 5.194110 7.570945 5.988479 8.091482 7.469446 5.940192 8.091205 6.809548 7.780835 1.403177 0.000000 2.836335 3.153902 4.099491 3.536568 5.945589 4.610303 7.175528 5.110202 7.456828 6.453197 6.082505 7.437719 6.701800 7.255193 1.403842 2.479486 0.000000 4.148027 5.204296 4.449886 4.925755 7.362447 6.366880 8.829144 6.960008 9.217765 8.468784 7.326068 9.368066 8.192417 9.108137 2.409750 1.415122 2.845588 0.000000 4.149869 4.534082 5.218177 4.763138 7.256358 5.904224 8.495150 6.227694 8.671096 7.595998 7.439928 8.814015 8.102480 8.666107 2.408852 2.844732 1.413738 2.457901 0.000000 4.664476 5.391976 5.357099 5.337698 7.872520 6.663498 9.234003 7.058933 9.471855 8.520068 7.975150 9.683635 8.755576 9.494588 2.773987 2.452253 2.452776 1.414465 1.415895 0.000000 4.067498 4.756883 4.259917 2.725875 1.112339 2.167576 2.169308 2.845641 2.845580 3.416534 2.174618 3.471212 3.375838 3.902775 5.479241 6.071505 6.258477 7.318969 7.473410 7.933838 0.000000 2.804868 2.433368 3.969677 2.102631 2.195715 1.108068 2.920955 2.182207 3.443249 2.841652 2.717604 3.009402 3.101130 3.133323 4.208402 5.383787 4.449705 6.548330 5.810908 6.723881 3.082229 0.000000 5.787179 5.919606 5.994728 4.689471 2.157957 3.518726 1.115657 3.950291 2.169949 3.499948 2.806217 2.128280 3.129638 2.923404 7.434937 8.203562 8.064635 9.497994 9.378967 10.020659 2.386740 3.932973 0.000000 4.117969 4.188453 5.474961 2.637947 3.530444 2.171977 4.012216 1.104831 3.509649 2.203174 4.704198 4.611008 5.395308 5.269028 4.641302 5.729404 4.481149 6.544917 5.496195 6.439880 3.836720 2.473452 5.011875 0.000000 4.507370 5.034822 5.450361 2.646238 2.874809 2.183700 3.392099 1.109752 2.795033 2.181587 4.290709 4.519250 5.267216 5.321245 5.228225 6.021006 5.476095 6.937903 6.475728 7.133616 2.684818 3.092957 4.123547 1.780546 0.000000 6.151019 6.435640 6.759577 4.494032 2.873105 3.389678 2.184471 2.791274 1.109276 2.174430 4.291665 3.497932 4.975877 4.666117 7.364919 8.156642 7.752557 9.244603 8.893715 9.572026 2.691939 4.101427 2.432592 3.803908 2.589133 0.000000 6.821057 6.683653 7.547484 5.405890 3.530926 4.008543 2.181813 3.505553 1.107957 2.192616 4.708872 2.735015 4.910643 4.094459 8.181593 9.160037 8.419156 10.285942 9.638049 10.496612 3.847100 4.286539 2.538496 4.365674 3.804744 1.780122 0.000000 5.383895 4.927105 6.546274 4.162593 3.373452 2.814291 2.821222 2.181431 2.182576 1.108700 4.494283 2.868970 4.658809 3.877971 6.502985 7.690678 6.427922 8.698450 7.615059 8.661173 4.060266 2.651072 3.855658 2.529906 3.096415 3.092582 2.524189 0.000000 6.223160 6.137762 7.350611 4.615545 4.025014 3.512057 3.518639 2.183173 2.191005 1.106712 5.447477 4.158290 5.931724 5.327144 7.080748 8.121583 6.998922 9.006429 8.018672 8.955684 4.268993 3.835004 4.336783 2.533352 2.511718 2.509102 2.528776 1.780684 0.000000 3.114365 3.750736 2.572727 3.114808 2.272656 3.079790 3.514640 4.512090 4.809294 5.212782 1.096330 3.967868 2.142061 3.471388 4.867273 5.348518 5.913669 6.755094 7.205936 7.562192 2.515915 3.369784 3.659412 5.217946 4.719990 5.018542 5.671109 5.419724 6.248214 0.000000 2.369210 3.619802 2.840304 1.040052 2.643803 2.126559 4.116314 2.947558 4.561900 4.312710 3.141628 5.047593 4.374316 5.161504 3.255452 3.749809 4.142767 4.938123 5.240256 5.567840 2.397782 2.958196 4.666961 3.333831 2.783391 4.489772 5.661918 4.831716 5.057102 2.916920 0.000000 6.256838 5.647561 6.932031 5.466039 3.510711 4.008359 2.263614 4.264113 2.728776 3.264856 3.968900 1.098783 3.470529 2.152160 7.868893 8.976088 8.104401 10.205402 9.453953 10.414375 4.375919 3.692491 2.792117 4.963653 5.012053 3.764217 2.489079 2.758945 4.059835 5.064918 5.951425 0.000000 4.381720 4.062555 4.096896 4.807717 3.514566 4.270994 3.954859 5.684278 5.450783 5.900030 2.139590 3.429618 1.096215 2.220892 6.246659 6.982554 7.032257 8.371345 8.410774 8.998793 4.284399 3.932110 4.099537 6.319621 6.259840 6.051390 5.971164 5.671224 7.003751 2.471046 5.028673 4.354622 0.000000 5.622816 4.767164 5.990324 5.607702 3.971585 4.501207 3.520400 5.457891 4.693974 5.060596 3.437218 2.148613 2.221104 1.096476 7.397491 8.448630 7.782391 9.754336 9.186915 10.078433 4.995267 3.864832 3.895578 6.034357 6.283651 5.622867 4.815336 4.471734 6.058134 4.343871 6.120631 2.502156 2.540288 0.000000 2.928662 4.350159 2.549224 3.869214 5.907624 5.295071 7.455280 6.237057 8.110678 7.690210 5.615293 8.037365 6.540958 7.661922 2.171846 1.094879 3.458527 2.202610 3.938815 3.457860 5.805126 5.581007 7.957192 6.165948 6.190721 8.114066 9.189054 7.973655 8.410280 4.863122 3.626031 8.998127 6.638558 8.368489 0.000000 2.941936 2.733237 4.437808 3.491758 5.673554 4.245071 6.737110 4.670125 6.963761 5.860308 5.879990 6.846112 6.348433 6.702905 2.175310 3.460280 1.094394 3.939493 2.198061 3.456332 6.143455 3.883667 7.705989 3.958743 5.226723 7.386267 7.850076 5.687997 6.400598 5.902973 4.310089 7.411565 6.736324 7.153731 4.343349 0.000000 5.007305 6.164917 5.029943 5.758282 8.115460 7.234544 9.620350 7.837593 10.034514 9.364853 8.029509 10.229416 8.946209 9.950129 3.407227 2.175811 3.940510 1.094949 3.449554 2.181386 7.970022 7.491874 10.214054 7.481514 7.715310 9.983066 11.120765 9.657715 9.894211 7.356271 5.616688 11.106464 9.076398 10.621797 2.539930 5.034368 0.000000 5.010682 5.143594 6.201910 5.511023 7.944948 6.503069 9.072665 6.657847 9.131187 7.929263 8.213527 9.317354 8.800804 9.225303 3.406522 3.939666 2.174463 3.449156 1.094963 2.182388 8.220304 6.324160 10.017897 5.797444 6.967585 9.401818 10.040796 7.872553 8.253174 8.079164 6.082480 9.859197 9.141670 9.685373 5.033668 2.533549 4.352950 0.000000 5.759888 6.448216 6.411803 6.378212 8.926802 7.696188 10.275077 7.994893 10.448084 9.449254 9.063149 10.741286 9.850414 10.575095 3.869413 3.442558 3.442444 2.176724 2.177587 1.095427 8.954868 7.765781 11.067000 7.319883 8.026899 10.517956 11.467068 9.600845 9.814087 8.640339 6.580253 11.448745 10.088847 11.149499 4.365496 4.362400 2.508977 2.509301 0.000000 0.6787495 0.1741542 0.1557960 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= 237 237 237 237 237 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 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= 13203 NPrTT= 66179 LenC2= 11599 LenP2D= 36574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.09D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 235 236 237 237 238 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1222.27846189721 -1222.27197653634 0.006485360868 -1222.72485253824 -0.452876001895 -1222.79547694949 -0.070624411252 -1222.91438326477 -0.118906315279 -1222.91764091952 -0.003257654755 -1222.91874017488 -0.001099255353 -1222.91906567120 -0.000325496321 -1222.91908035031 -0.000014679112 -1222.91930167053 -0.000221320221 -1222.91930509397 -0.000003423444 -1222.91930403496 0.000001059011 -1222.91930679539 -0.000002760426 -1222.91930691361 -0.000000118219 -1222.91930691879 -0.000000005181 -1222.91930691910 -0.000000000309 -1222.91930691921 -0.000000000108 -1222.91930691919 0.000000000020 -1222.91930692 18 1.219486013602e+03 -6.365272513760e+03 2.173402599010e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 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. -8.31857028e-01 -1.45395806e+00 8.93686218e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.031650940 -0.085492889 0.073932128 0.071816220 -0.022133455 -0.166697227 -0.005094890 0.164178329 0.077145237 0.030838812 -0.032755766 0.013443338 0.004824535 -0.002165332 -0.000900294 -0.004278311 -0.007782688 -0.002339102 0.003981229 0.002861396 0.011514713 -0.004130124 -0.003252189 -0.007229868 0.006009024 -0.002005838 0.004150770 0.002451261 -0.007452940 -0.000339925 -0.012712745 0.002172424 0.023310679 0.002185976 -0.016019944 0.006512633 0.014100892 0.006486390 -0.014876034 -0.006325596 0.016289171 -0.010873903 -0.055380137 -0.019776877 0.000331151 0.005033495 0.014698808 0.010180241 0.009734193 -0.009066039 -0.008901496 -0.005990469 0.002117902 0.002554719 0.000438731 -0.005524308 -0.004606001 -0.011558545 -0.002897289 0.001427614 -0.001649428 -0.002162342 -0.003132831 -0.003992317 0.000009185 0.011632601 -0.003679897 -0.002212850 -0.002672733 -0.000630464 0.001844030 -0.000831686 0.000907190 0.002033140 0.003350473 -0.001813710 -0.000667370 0.001118626 0.001732418 0.000638111 -0.000769004 -0.000644531 0.001191012 -0.000575737 0.000287806 -0.000985778 0.000575066 -0.002287095 0.004908537 -0.001940318 -0.007460396 0.004632585 -0.001319208 0.007166590 -0.003938863 -0.005332435 -0.003919032 0.005027314 -0.000757781 0.004702275 -0.000381960 -0.005640383 0.001681919 -0.000638215 -0.001212384 0.001406544 0.000474557 -0.000170234 -0.002471266 0.002267429 0.002125544 -0.000421861 -0.003357797 -0.002190519 -0.003207357 -0.001159591 0.000003573 0.166697227 0.027673222 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1222.99216046379 -1222.99217605900 -0.000015595209 -1222.99217181092 0.000004248072 -1222.99217631734 -0.000004506419 -1222.99217646048 -0.000000143134 -1222.99217648685 -0.000000026375 -1222.99217649023 -0.000000003372 -1222.99217649051 -0.000000000286 -1222.99217649053 -0.000000000018 -1222.99217649054 -0.000000000015 -1222.99217649 10 1.217678021764e+03 -6.263250510101e+03 2.123840295447e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.295565 -18.762905 -18.761422 -14.030935 -9.961013 -9.938638 -9.936524 -9.936150 -9.932553 -9.932477 -9.931776 -9.909994 -9.907280 -9.897260 -9.896778 -9.895400 -9.895161 -9.894786 -9.894063 -9.892019 -7.886376 -5.906265 -5.904743 -5.903400 -0.969357 -0.876311 -0.833415 -0.806737 -0.769116 -0.724495 -0.715960 -0.703217 -0.682048 -0.665420 -0.645634 -0.620977 -0.573899 -0.560503 -0.550993 -0.548192 -0.529428 -0.503640 -0.494538 -0.463469 -0.449580 -0.442575 -0.434209 -0.431459 -0.416548 -0.413762 -0.404826 -0.401824 -0.392405 -0.383886 -0.379731 -0.367835 -0.354644 -0.350900 -0.347718 -0.345052 -0.339873 -0.330133 -0.313839 -0.307111 -0.297888 -0.284497 -0.274203 -0.267221 -0.263480 -0.259923 -0.256388 -0.252047 -0.241590 -0.237835 -0.236625 -0.215446 -0.179333 -0.087924 -0.076121 -0.062454 -0.057745 -0.015669 -0.002161 0.016038 0.039448 0.063815 0.079600 0.087503 0.094190 0.099838 0.112500 0.115400 0.115658 0.123544 0.126177 0.133794 0.139930 0.142871 0.146532 0.148233 0.151458 0.158386 0.168616 0.171103 0.177575 0.183382 0.192425 0.199966 0.202406 0.206229 0.211058 0.223643 0.228999 0.239724 0.242800 0.245139 0.246698 0.255424 0.259318 0.278322 0.286727 0.290379 0.307777 0.308756 0.314867 0.319359 0.324110 0.326775 0.331079 0.336247 0.337419 0.345411 0.351911 0.356543 0.362105 0.371243 0.374671 0.379109 0.381964 0.386787 0.388743 0.391569 0.403871 0.409464 0.414243 0.429998 0.436585 0.442663 0.444417 0.454428 0.461045 0.464991 0.465839 0.486626 0.492258 0.504870 0.518397 0.535593 0.544807 0.548546 0.569874 0.570831 0.592090 0.598379 0.605365 0.615737 0.624529 0.630019 0.638680 0.640361 0.655229 0.662832 0.698933 0.707636 0.734943 0.742616 0.750937 0.768789 0.789669 0.798880 0.811935 0.827513 0.836904 0.847026 0.872808 0.891622 0.903201 0.907801 0.923454 0.931592 0.943087 0.955540 0.971876 0.989356 1.002829 1.012605 1.023912 1.041886 1.052741 1.065843 1.076109 1.104050 1.111761 1.126351 1.149414 1.164474 1.170723 1.191360 1.193081 1.204717 1.222703 1.246222 1.291513 1.308023 1.358786 1.385843 1.404157 1.449179 1.459951 1.483218 1.524290 1.621181 5.067640 5.143038 5.207804 7.391972 22.261521 22.376517 22.504115 22.509844 22.530733 22.542250 22.602473 22.613312 22.617662 22.646537 22.667321 22.682998 22.686839 22.692565 22.748416 22.755312 31.476653 41.436245 41.451170 191.636702 121.098246 29.118840 29.118969 22.047201 15.953474 15.958798 15.954773 15.954914 15.956365 15.955837 15.956287 15.957722 15.958158 15.957235 15.955720 15.957832 15.956297 15.957901 15.955892 15.955770 18.407620 17.469624 17.475783 17.477094 2.558950 2.843435 1.856150 1.533555 1.449453 1.507877 1.726986 1.627808 1.613760 1.497489 1.836792 2.083380 1.490969 1.502469 1.464561 1.728507 1.301305 1.271718 1.276389 1.480363 1.390858 1.119889 1.763478 1.474545 1.339236 1.391374 1.234834 1.185343 1.723204 1.300970 1.641811 1.283457 1.082358 1.204330 1.196622 1.333957 1.444239 1.379677 1.267894 1.239107 1.185249 1.386219 1.296394 1.299175 1.269509 1.870157 1.307801 1.235020 2.074739 2.206277 2.311975 1.935038 1.296011 3.038024 1.969826 1.404061 1.377537 2.719174 2.755296 2.785373 1.424543 1.300459 1.770381 1.321874 1.013760 1.326361 1.173819 1.166940 1.174305 1.235163 1.207205 1.194145 1.282535 1.357987 1.369232 1.230037 1.360866 1.267947 1.302575 1.356589 1.423334 1.332597 1.653285 1.106106 1.149822 1.240397 1.330176 1.423972 1.530441 1.358397 1.360945 1.324928 1.493628 1.288330 1.310002 1.234302 1.489467 1.310470 1.547380 1.774831 1.497955 1.418123 1.649190 1.318101 1.485526 1.722178 1.729374 1.774005 1.563745 1.568974 1.822433 1.652405 1.796535 2.016296 1.948009 1.672337 2.059714 1.854376 1.640732 1.648181 1.849883 1.984373 1.810680 2.086402 1.862062 2.263764 1.789748 2.157737 1.888021 2.160690 2.174306 2.497803 2.289152 2.388248 2.280518 2.331005 2.369369 2.404276 2.380074 3.289349 2.527244 2.282748 1.911661 2.138440 1.943988 1.758729 2.175454 2.089376 2.837034 2.458132 2.545744 2.617281 2.287928 2.428591 2.455027 2.241930 2.388460 2.577980 2.798633 2.748061 2.757776 2.930950 2.784811 2.862068 2.934642 2.885680 2.856498 2.926100 3.047698 3.113289 3.031081 3.082367 3.102189 3.085202 3.079942 3.021736 3.030392 2.716056 2.733178 2.706879 2.607319 2.712830 2.739666 2.804218 2.820212 2.888272 2.727331 2.712687 2.754095 2.965164 3.026915 2.979172 3.631432 3.626778 3.673504 3.492625 3.075164 4.296668 13.849861 13.875266 13.815752 29.763932 57.407374 57.409040 57.409046 57.408621 57.405842 57.399495 57.410334 57.396668 57.414284 57.395490 57.368976 57.387698 57.398021 57.400558 57.382620 57.382504 80.071304 105.855086 105.852607 495.402223 1.217678021764D+03 PT7826.900S 2018-03-27T11:32:26.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 1.080165 -0.539958 -0.570432 -0.657383 -0.213259 -0.082177 -0.129983 -0.405435 -0.470714 -0.405170 -0.211808 -0.239667 -0.240075 -0.264536 -0.016376 -0.290455 -0.230586 -0.199868 -0.204908 -0.222278 0.212932 0.305487 0.221849 0.218482 0.186415 0.201191 0.202144 0.217819 0.201485 0.273051 0.311971 0.231065 0.226142 0.222714 0.286740 0.268441 0.243712 0.242663 0.240600 0.00000 -9.93864 -9.93652 -9.93615 -9.93255 -9.93248 -9.93178 -9.90999 -9.90728 -9.89726 -9.89678 -9.89540 -9.89516 -9.89479 -9.89406 -9.89202 -7.88638 -5.90626 -5.90474 -5.90340 -0.96936 -0.87631 -0.83342 -0.80674 -0.76912 -0.72450 -0.71596 -0.70322 -0.68205 -0.66542 -0.64563 -0.62098 -0.57390 -0.56050 -0.55099 -0.54819 -0.52943 -0.50364 -0.49454 -0.46347 -0.44958 -0.44258 -0.43421 -0.43146 -0.41655 -0.41376 -0.40483 -0.40182 -0.39240 -0.38389 -0.37973 -0.36784 -0.35464 -0.35090 -0.34772 -0.34505 -0.33987 -0.33013 -0.31384 -0.30711 -0.29789 -0.28450 -0.27420 -0.26722 -0.26348 -0.25992 -0.25639 -0.25205 -0.24159 -0.23784 -0.23663 -0.21545 -0.17933 -0.08792 -0.07612 -0.06245 -0.05774 -0.01567 -0.00216 0.01604 0.03945 0.06381 0.07960 0.08750 0.09419 0.09984 0.11250 0.11540 0.11566 0.12354 0.12618 0.13379 0.13993 0.14287 0.14653 0.14823 0.15146 0.15839 0.16862 0.17110 0.17757 0.18338 0.19243 0.19997 0.20241 0.20623 0.21106 0.22364 0.22900 0.23972 0.24280 0.24514 0.24670 0.25542 0.25932 0.27832 0.28673 0.29038 0.30778 0.30876 0.31487 0.31936 0.32411 0.32677 0.33108 0.33625 0.33742 0.34541 0.35191 0.35654 0.36211 0.37124 0.37467 0.37911 0.38196 0.38679 0.38874 0.39157 0.40387 0.40946 0.41424 0.43000 0.43659 0.44266 0.44442 0.45443 0.46104 0.46499 0.46584 0.48663 0.49226 0.50487 0.51840 0.53559 0.54481 0.54855 0.56987 0.57083 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1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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1.00453 1.14564 0.59917 1.79770 1.79574 1.79649 0.20962 0.20907 0.20893 0.70194 0.68512 0.69478 0.52848 0.40471 0.36130 1.13287 0.85889 0.98010 1.02011 1.18491 1.21028 0.86521 0.46981 0.49199 0.30989 1.13286 0.85892 0.97801 1.01319 1.23873 0.88873 1.13369 0.50726 0.31762 0.47145 1.15979 0.83042 0.85767 0.89666 1.00506 1.00673 0.90018 0.29675 0.39283 0.18399 1.17434 0.81405 0.72123 0.62033 0.85920 0.86626 0.89338 0.06253 0.02274 0.17399 1.17441 0.81401 0.73132 0.59310 0.75286 0.86834 0.95107 -0.01415 0.04165 0.23186 1.17432 0.81409 0.72132 0.61239 0.86628 0.87772 0.87996 0.07619 0.05425 0.05467 1.17432 0.81416 0.72537 0.62363 0.88663 0.85175 0.91362 0.10664 0.10388 0.18863 1.17430 0.81422 0.72178 0.65650 0.90111 0.85585 0.90017 0.16601 0.06948 0.19979 1.17429 0.81426 0.72230 0.63323 0.84974 0.90128 0.90787 0.05517 0.15929 0.18245 1.17444 0.81404 0.75186 0.53431 0.85451 0.87536 0.84919 0.18492 0.09135 0.10761 1.17446 0.81409 0.75377 0.52305 0.82406 0.88631 0.86325 0.22661 0.11738 0.05298 1.17443 0.81416 0.75583 0.53036 0.83246 0.90755 0.85742 0.12115 0.13251 0.09126 1.17442 0.81416 0.75215 0.54678 0.82622 0.87454 0.90316 0.15467 0.06063 0.14872 1.17447 0.81389 0.75432 0.55149 0.79090 0.88579 0.88704 -0.06539 0.05326 0.13254 1.17439 0.81408 0.75581 0.54691 0.89804 0.88275 0.83203 -0.02508 0.20419 0.19401 1.17440 0.81408 0.75747 0.53543 0.92972 0.84319 0.83805 0.08816 0.09013 0.17325 1.17443 0.81416 0.75808 0.52053 0.91042 0.85494 0.83525 0.06737 0.09310 0.17383 1.17443 0.81416 0.75851 0.51933 0.89644 0.86691 0.83714 -0.02629 0.18806 0.17490 1.17444 0.81417 0.75946 0.52692 0.93256 0.84678 0.81703 0.13840 0.09476 0.11412 0.51508 0.28135 0.50758 0.17675 0.51050 0.26457 0.51306 0.26304 0.51313 0.29905 0.51408 0.28813 0.51417 0.28354 0.51319 0.26800 0.51449 0.28315 0.51184 0.22217 0.49308 0.21775 0.51487 0.26201 0.51493 0.26097 0.51547 0.26452 0.50636 0.20412 0.50778 0.21350 0.51413 0.24505 0.51407 0.24565 0.51455 0.24855 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.909997 -0.524070 -0.540442 -0.530094 -0.208036 -0.144467 -0.131176 -0.388615 -0.459195 -0.399889 -0.237600 -0.235960 -0.217119 -0.255428 0.021675 -0.277129 -0.243867 -0.202108 -0.203583 -0.218657 0.203569 0.315667 0.224936 0.223897 0.187827 0.197784 0.202284 0.218808 0.202361 0.265989 0.289163 0.223119 0.224099 0.220009 0.289522 0.278720 0.240822 0.240282 0.236906 0.00000 -6.69122205e-01 -1.49641730e+00 9.51821688e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7007 -3.8035 2.4193 4.8179 -101.2623 -129.7854 -125.8256 1.4722 -1.1261 4.3992 17.6955 -10.8276 -6.8678 1.4722 -1.1261 4.3992 -110.3196 6.0184 46.3492 12.2439 -25.0974 2.8280 14.2792 3.4809 -2.0133 -28.8086 -6512.0060 -1588.2070 -771.7078 128.9662 -369.0601 137.4008 92.7637 -299.6250 111.3952 -1448.7540 -1316.7472 -369.6979 111.4099 -87.1460 60.4979 0 -1222.9921765 4.398E-9 2.604E-5 13.1561484,-8.0500901,-5.1060584,1.0945398,-0.8372018,3.2707018 C01 [X(C16H19N1O2S1)] -0.6691222 -1.4964173 0.9518217 @ -0.000078174 -0.000152557 -0.000055967 0.000002081 -0.000014380 0.000011186 0.000003678 0.000102506 0.000017729 0.000036814 0.000035561 0.000011024 -0.000017010 -0.000008088 -0.000007083 -0.000031216 0.000003576 0.000015401 0.000006627 0.000001407 -0.000002281 -0.000012817 0.000016011 0.000017464 -0.000002322 0.000003966 0.000018977 0.000002027 -0.000010224 0.000005375 -0.000001034 -0.000012558 -0.000002782 0.000007653 -0.000030084 0.000014457 0.000021333 -0.000018155 -0.000031755 -0.000009198 0.000004078 -0.000000961 0.000117021 0.000063367 -0.000001004 -0.000012768 -0.000008554 -0.000010747 -0.000030346 -0.000008549 -0.000008892 0.000005227 0.000015937 -0.000010658 0.000008038 0.000007261 0.000004149 -0.000000751 0.000012883 -0.000001084 0.000003388 0.000010531 0.000001422 0.000003393 -0.000010936 -0.000008566 -0.000000064 0.000002684 0.000000225 -0.000001441 -0.000002698 0.000016388 -0.000004367 0.000007382 0.000012494 -0.000006404 0.000006302 0.000010439 -0.000007508 -0.000006017 0.000014576 -0.000005749 -0.000009939 0.000020359 -0.000010190 0.000000310 0.000027608 0.000008393 0.000003896 -0.000020838 -0.000012264 -0.000000384 -0.000019692 -0.000005062 -0.000013321 0.000001437 0.000008139 -0.000012364 -0.000013710 0.000007493 -0.000029267 -0.000005668 0.000001299 0.000017122 -0.000017566 0.000003717 -0.000002491 0.000005158 0.000004193 0.000021576 -0.000013204 -0.000002428 0.000000564 0.000008335 0.000000599 0.000013646 -0.000001741 270.24169999999987 AuxInfo=1/0/N:20,18,19,14,13,10,12,9,16,17,11,8,7,15,5,6,4,2,3,1/E:(2,3)(9,10)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,14.3,18.1,19.1/rA:39SO1O1NCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4s5;s5;s6;s7;s8s9;s5;s7;s11;s12s13;s1;s15;s15;s16;s17;s18s19;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s4;s12;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000285265 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H19NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.24169999999987 0 1 AuxInfo=1/0/N:20,18,19,14,13,10,12,9,16,17,11,8,7,15,5,6,4,2,3,1/E:(2,3)(9,10)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,14.3,18.1,19.1/rA:39SO1O1NCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4s5;s5;s6;s7;s8s9;s5;s7;s11;s12s13;s1;s15;s15;s16;s17;s18s19;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s4;s12;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17404.inp" -scrdir="/scratch/" chk=000285265-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 000285265 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000530 0.000089 0.081610 0.027684 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.344480e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1698.7400204536 246 568 246 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.24169999999987 AuxInfo=1/0/N:20,18,19,14,13,10,12,9,16,17,11,8,7,15,5,6,4,2,3,1/E:(2,3)(9,10)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,14.3,18.1,19.1/rA:39SO1O1NCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4s5;s5;s6;s7;s8s9;s5;s7;s11;s12s13;s1;s15;s15;s16;s17;s18s19;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s4;s12;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628025 0.000000 1.637077 2.860289 0.000000 1.883019 2.807756 2.917803 0.000000 3.680792 4.015980 4.077523 2.561266 0.000000 2.870682 3.103393 3.859599 1.494509 1.569076 0.000000 5.079657 5.076181 5.557404 3.932289 1.561732 2.598538 0.000000 4.109278 4.300255 5.237910 2.435607 2.587593 1.551250 3.002604 0.000000 5.831012 5.847689 6.558659 4.339700 2.578986 2.995994 1.547922 2.537815 0.000000 5.345501 5.226624 6.411311 3.827376 3.005204 2.554024 2.556901 1.545068 1.543666 0.000000 3.403371 3.664530 3.338929 3.095750 1.527140 2.540741 2.536684 3.924366 3.917423 4.374986 0.000000 5.362129 4.904296 5.911022 4.632134 2.546087 3.243592 1.526164 3.820568 2.559585 3.179976 2.872455 0.000000 4.097787 3.835838 4.092285 4.119495 2.511935 3.357524 2.874603 4.688401 4.357844 4.831228 1.368410 2.458903 0.000000 4.970262 4.371963 5.323703 4.729685 2.895397 3.585432 2.510758 4.581119 3.811986 4.279765 2.472069 1.366597 1.472406 0.000000 1.890585 2.851383 2.829032 2.890986 5.278682 4.193449 6.676152 4.988390 7.156008 6.406480 5.234212 7.056831 5.983963 6.779477 0.000000 2.831558 4.063666 3.049116 3.754337 6.075244 5.194111 7.570945 5.988479 8.091483 7.469446 5.940192 8.091205 6.809548 7.780836 1.403177 0.000000 2.836335 3.153903 4.099491 3.536568 5.945589 4.610304 7.175528 5.110203 7.456828 6.453198 6.082506 7.437719 6.701800 7.255194 1.403843 2.479486 0.000000 4.148027 5.204296 4.449887 4.925755 7.362447 6.366881 8.829144 6.960008 9.217765 8.468785 7.326069 9.368066 8.192417 9.108138 2.409750 1.415122 2.845588 0.000000 4.149869 4.534082 5.218178 4.763138 7.256358 5.904224 8.495149 6.227694 8.671095 7.595998 7.439928 8.814015 8.102480 8.666107 2.408853 2.844732 1.413737 2.457901 0.000000 4.664475 5.391976 5.357099 5.337698 7.872519 6.663498 9.234003 7.058933 9.471854 8.520068 7.975150 9.683634 8.755576 9.494588 2.773986 2.452252 2.452775 1.414465 1.415895 0.000000 4.067499 4.756883 4.259917 2.725875 1.112339 2.167576 2.169308 2.845641 2.845581 3.416535 2.174618 3.471212 3.375838 3.902775 5.479241 6.071505 6.258478 7.318969 7.473410 7.933838 0.000000 2.804868 2.433368 3.969677 2.102632 2.195715 1.108068 2.920955 2.182208 3.443249 2.841653 2.717604 3.009402 3.101130 3.133323 4.208403 5.383787 4.449705 6.548331 5.810908 6.723881 3.082230 0.000000 5.787179 5.919606 5.994728 4.689471 2.157957 3.518726 1.115657 3.950291 2.169949 3.499948 2.806217 2.128280 3.129639 2.923404 7.434937 8.203562 8.064635 9.497994 9.378967 10.020659 2.386739 3.932973 0.000000 4.117969 4.188453 5.474961 2.637948 3.530444 2.171977 4.012216 1.104831 3.509649 2.203174 4.704199 4.611008 5.395308 5.269028 4.641302 5.729405 4.481149 6.544917 5.496195 6.439879 3.836720 2.473452 5.011875 0.000000 4.507370 5.034822 5.450362 2.646238 2.874809 2.183700 3.392098 1.109752 2.795033 2.181587 4.290709 4.519251 5.267217 5.321245 5.228225 6.021007 5.476096 6.937904 6.475728 7.133616 2.684818 3.092958 4.123546 1.780546 0.000000 6.151019 6.435640 6.759577 4.494032 2.873105 3.389678 2.184471 2.791274 1.109276 2.174431 4.291665 3.497932 4.975877 4.666116 7.364919 8.156643 7.752557 9.244604 8.893715 9.572026 2.691939 4.101427 2.432591 3.803909 2.589133 0.000000 6.821058 6.683653 7.547484 5.405891 3.530926 4.008543 2.181814 3.505553 1.107957 2.192616 4.708872 2.735015 4.910644 4.094458 8.181593 9.160038 8.419157 10.285943 9.638049 10.496612 3.847100 4.286539 2.538496 4.365674 3.804744 1.780122 0.000000 5.383894 4.927105 6.546274 4.162593 3.373451 2.814291 2.821222 2.181430 2.182576 1.108699 4.494283 2.868971 4.658810 3.877971 6.502985 7.690678 6.427922 8.698450 7.615059 8.661173 4.060267 2.651072 3.855658 2.529906 3.096415 3.092582 2.524189 0.000000 6.223160 6.137762 7.350610 4.615544 4.025014 3.512056 3.518639 2.183172 2.191005 1.106711 5.447477 4.158290 5.931724 5.327144 7.080748 8.121582 6.998922 9.006429 8.018671 8.955684 4.268993 3.835004 4.336782 2.533351 2.511717 2.509102 2.528776 1.780684 0.000000 3.114365 3.750735 2.572727 3.114807 2.272656 3.079789 3.514640 4.512090 4.809294 5.212782 1.096330 3.967868 2.142062 3.471389 4.867273 5.348517 5.913668 6.755093 7.205935 7.562191 2.515915 3.369783 3.659412 5.217946 4.719990 5.018541 5.671110 5.419724 6.248214 0.000000 2.369209 3.619801 2.840303 1.040051 2.643803 2.126560 4.116314 2.947559 4.561901 4.312711 3.141629 5.047593 4.374316 5.161505 3.255452 3.749809 4.142767 4.938123 5.240255 5.567840 2.397783 2.958196 4.666961 3.333831 2.783392 4.489773 5.661919 4.831716 5.057102 2.916919 0.000000 6.256838 5.647561 6.932031 5.466040 3.510711 4.008360 2.263614 4.264113 2.728776 3.264856 3.968900 1.098783 3.470530 2.152160 7.868894 8.976088 8.104402 10.205403 9.453953 10.414375 4.375919 3.692492 2.792117 4.963653 5.012053 3.764216 2.489079 2.758945 4.059835 5.064918 5.951426 0.000000 4.381720 4.062555 4.096895 4.807717 3.514566 4.270995 3.954859 5.684278 5.450783 5.900030 2.139590 3.429618 1.096215 2.220893 6.246659 6.982554 7.032257 8.371345 8.410774 8.998792 4.284399 3.932110 4.099538 6.319621 6.259840 6.051390 5.971164 5.671224 7.003751 2.471047 5.028673 4.354623 0.000000 5.622816 4.767163 5.990323 5.607702 3.971585 4.501207 3.520400 5.457891 4.693974 5.060596 3.437218 2.148613 2.221104 1.096476 7.397491 8.448631 7.782391 9.754336 9.186915 10.078432 4.995267 3.864832 3.895578 6.034358 6.283651 5.622866 4.815336 4.471735 6.058134 4.343871 6.120631 2.502157 2.540288 0.000000 2.928662 4.350158 2.549223 3.869213 5.907624 5.295071 7.455280 6.237058 8.110677 7.690210 5.615292 8.037365 6.540958 7.661922 2.171846 1.094880 3.458527 2.202610 3.938815 3.457860 5.805126 5.581007 7.957192 6.165948 6.190722 8.114066 9.189054 7.973655 8.410280 4.863121 3.626030 8.998127 6.638558 8.368488 0.000000 2.941935 2.733237 4.437807 3.491758 5.673553 4.245071 6.737109 4.670125 6.963760 5.860307 5.879990 6.846111 6.348433 6.702905 2.175310 3.460280 1.094394 3.939494 2.198061 3.456331 6.143455 3.883667 7.705989 3.958743 5.226723 7.386267 7.850075 5.687997 6.400597 5.902972 4.310088 7.411565 6.736324 7.153730 4.343349 0.000000 5.007305 6.164918 5.029943 5.758282 8.115460 7.234545 9.620350 7.837594 10.034514 9.364854 8.029509 10.229416 8.946209 9.950130 3.407227 2.175811 3.940510 1.094949 3.449555 2.181387 7.970022 7.491875 10.214054 7.481514 7.715311 9.983066 11.120766 9.657715 9.894210 7.356271 5.616687 11.106464 9.076398 10.621797 2.539931 5.034368 0.000000 5.010681 5.143594 6.201910 5.511023 7.944947 6.503069 9.072665 6.657848 9.131186 7.929263 8.213527 9.317354 8.800804 9.225303 3.406522 3.939665 2.174463 3.449155 1.094963 2.182387 8.220305 6.324160 10.017897 5.797444 6.967586 9.401818 10.040796 7.872553 8.253174 8.079163 6.082479 9.859197 9.141670 9.685372 5.033668 2.533550 4.352950 0.000000 5.759888 6.448217 6.411803 6.378212 8.926801 7.696189 10.275077 7.994894 10.448084 9.449254 9.063150 10.741286 9.850415 10.575096 3.869413 3.442557 3.442444 2.176723 2.177588 1.095427 8.954869 7.765782 11.067001 7.319884 8.026900 10.517957 11.467069 9.600845 9.814087 8.640338 6.580253 11.448746 10.088847 11.149500 4.365496 4.362400 2.508977 2.509301 0.000000 C16H19NO2S 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 0 270.24169999999987 AuxInfo=1/0/N:20,18,19,14,13,10,12,9,16,17,11,8,7,15,5,6,4,2,3,1/E:(2,3)(9,10)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,14.3,18.1,19.1/rA:39SO1O1NCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4s5;s5;s6;s7;s8s9;s5;s7;s11;s12s13;s1;s15;s15;s16;s17;s18s19;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s4;s12;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6787495 0.1741542 0.1557960 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= 13203 NPrTT= 66179 LenC2= 11599 LenP2D= 36574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.09D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 236 237 237 237 238 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1222.31473964292 -1221.86796419218 0.446775450740 -1222.24289040676 -0.374926214576 -1221.79619020764 0.446700199116 -1222.90747240238 -1.111282194734 -1222.78583469057 0.121637711809 -1222.98018323293 -0.194348542369 -1222.99128940271 -0.011106169776 -1222.99213861338 -0.000849210665 -1222.99234590592 -0.000207292546 -1222.99235531674 -0.000009410814 -1222.99235773283 -0.000002416091 -1222.99216933427 0.000188398552 -1222.99217269416 -0.000003359881 -1222.99217066156 0.000002032593 -1222.99217284427 -0.000002182705 -1222.99217300468 -0.000000160413 -1222.99217301030 -0.000000005617 -1222.99217301065 -0.000000000357 -1222.99217301082 -0.000000000169 -1222.99217301086 -0.000000000036 -1222.99217301087 -0.000000000012 -1222.99217301 22 1.217677977267e+03 -6.263250445821e+03 2.123840275089e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203536 IEndB= 203536 NGot= 402653184 MDV= 402527051 LenX= 402527051 LenY= 402466094 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652544 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= 790000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 4.19D+02 8.53D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 2.07D+02 3.88D+00. 117 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 7.13D-01 1.60D-01. 117 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 4.10D-04 1.77D-03. 77 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 4.79D-08 2.05D-05. 6 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 4.29D-12 2.33D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 2.13D-15 4.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 554 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.771 -1.370 185.917 17.303 10.672 163.898 411.912 14.868 389.243 64.074 45.219 393.280 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4898.400S 2018-03-27T11:53:25.000+02:00 -88.29556 -18.76289 -18.76142 -14.03092 -9.96102 -9.93864 -9.93653 -9.93615 -9.93255 -9.93248 -9.93178 -9.91000 -9.90728 -9.89727 -9.89678 -9.89541 -9.89516 -9.89479 -9.89407 -9.89202 -7.88637 -5.90626 -5.90474 -5.90340 -0.96935 -0.87631 -0.83341 -0.80673 -0.76912 -0.72450 -0.71596 -0.70322 -0.68205 -0.66542 -0.64563 -0.62098 -0.57390 -0.56050 -0.55099 -0.54819 -0.52943 -0.50364 -0.49453 -0.46347 -0.44959 -0.44258 -0.43421 -0.43146 -0.41655 -0.41376 -0.40483 -0.40183 -0.39240 -0.38388 -0.37973 -0.36783 -0.35465 -0.35090 -0.34772 -0.34505 -0.33987 -0.33013 -0.31384 -0.30711 -0.29789 -0.28450 -0.27420 -0.26722 -0.26348 -0.25992 -0.25639 -0.25205 -0.24158 -0.23783 -0.23662 -0.21544 -0.17933 -0.08792 -0.07612 -0.06245 -0.05774 -0.01567 -0.00215 0.01605 0.03946 0.06383 0.07960 0.08749 0.09418 0.09984 0.11250 0.11539 0.11565 0.12356 0.12617 0.13379 0.13993 0.14287 0.14653 0.14823 0.15146 0.15839 0.16861 0.17110 0.17757 0.18337 0.19243 0.19995 0.20239 0.20623 0.21105 0.22364 0.22900 0.23973 0.24279 0.24513 0.24670 0.25542 0.25927 0.27831 0.28672 0.29038 0.30778 0.30874 0.31485 0.31936 0.32411 0.32678 0.33106 0.33627 0.33741 0.34541 0.35191 0.35653 0.36210 0.37126 0.37466 0.37910 0.38196 0.38676 0.38874 0.39156 0.40388 0.40948 0.41423 0.42999 0.43659 0.44265 0.44442 0.45443 0.46106 0.46498 0.46583 0.48663 0.49224 0.50487 0.51839 0.53560 0.54480 0.54855 0.56987 0.57083 0.59207 0.59838 0.60537 0.61573 0.62456 0.63003 0.63865 0.64037 0.65521 0.66284 0.69892 0.70761 0.73496 0.74264 0.75093 0.76878 0.78967 0.79889 0.81195 0.82751 0.83689 0.84704 0.87282 0.89161 0.90318 0.90779 0.92345 0.93159 0.94307 0.95553 0.97190 0.98936 1.00283 1.01258 1.02391 1.04188 1.05274 1.06584 1.07610 1.10404 1.11176 1.12634 1.14940 1.16446 1.17072 1.19136 1.19308 1.20471 1.22270 1.24621 1.29151 1.30804 1.35879 1.38584 1.40416 1.44918 1.45996 1.48323 1.52429 1.62119 5.06765 5.14304 5.20779 7.39197 22.26152 22.37652 22.50411 22.50984 22.53073 22.54225 22.60247 22.61331 22.61766 22.64654 22.66732 22.68300 22.68684 22.69256 22.74842 22.75531 31.47667 41.43625 41.45117 191.63671 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.910165 -0.524105 -0.540479 -0.530244 -0.207964 -0.144466 -0.131039 -0.388501 -0.459328 -0.399945 -0.237531 -0.236058 -0.217148 -0.255380 0.021647 -0.277280 -0.243767 -0.202124 -0.203516 -0.218633 0.203501 0.315682 0.224916 0.223897 0.187830 0.197836 0.202300 0.218842 0.202355 0.265960 0.289152 0.223135 0.224098 0.220003 0.289529 0.278681 0.240819 0.240261 0.236901 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 S O O N C C C C C C C C C C C C C C C C 0.910165 -0.524105 -0.540479 -0.241092 -0.004463 0.171216 0.093877 0.023226 -0.059192 0.021251 0.028429 -0.012923 0.006950 -0.035377 0.021647 0.012249 0.034914 0.038695 0.036745 0.018268 0.00000 -5.17281465e-01 1.68979770e+00 -6.86113554e-01 2.63771441e+02 -1.36993195e+00 1.85916702e+02 1.73031351e+01 1.06720221e+01 1.63897834e+02 -12.2388 -10.4447 -0.0018 0.0007 0.0021 3.9908 18.8215 32.4850 39.5502 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.5452 32.1209 39.5444 48.4104 69.2519 128.0644 134.2750 152.0412 172.2121 188.4891 205.3427 232.4567 248.4024 267.1830 322.9542 349.7638 353.9423 361.2238 381.9381 391.9975 404.7708 427.8493 474.2266 479.1054 499.9788 519.4733 536.0879 596.7449 602.8472 642.1291 659.0208 691.5456 708.4545 748.1611 761.0738 778.4284 783.0084 803.9252 851.0435 852.2498 861.5779 881.3043 890.8399 930.1812 934.3580 949.6929 958.9236 961.5101 978.7647 983.1265 983.9190 987.4996 1003.9569 1009.3322 1019.1326 1042.1224 1048.6172 1050.4729 1063.7585 1076.1138 1095.9615 1117.7574 1149.4275 1172.3398 1176.8657 1180.5488 1185.3690 1197.4032 1204.4924 1241.4634 1260.1759 1283.3754 1299.5324 1300.9999 1302.4192 1326.3755 1331.9337 1339.9926 1345.4243 1361.0072 1364.1920 1384.4978 1406.4008 1435.7302 1453.3482 1459.7615 1463.6864 1470.4023 1578.9834 1593.9588 1605.4281 1643.3359 2904.1144 2948.7081 2970.8114 2971.9541 2977.4820 3004.7186 3025.5199 3040.3244 3056.7285 3101.3184 3122.8542 3136.1991 3138.2316 3147.4271 3155.7712 3156.7763 3165.9825 3174.8385 3343.0019 4.7983 4.0737 5.2576 5.2744 5.9921 3.8058 3.9162 5.5391 4.2497 4.8910 7.7727 2.7254 5.7385 3.9285 4.5427 4.4420 2.3079 4.1280 3.1840 4.3238 2.8317 3.3593 5.7339 3.0568 3.9377 3.7303 3.0148 3.1401 6.4708 2.3832 5.9267 2.3424 2.2165 2.0874 1.4486 1.6219 2.3501 4.6029 1.2630 1.6505 2.5181 2.5635 2.1328 5.0538 1.3700 2.8657 1.3553 2.8658 5.3945 1.3721 1.4073 2.6406 1.3323 4.0045 2.1680 3.0307 1.7860 2.1309 1.5434 1.5435 1.8215 2.2895 1.2435 1.0598 1.1273 1.2920 1.1081 1.2154 1.4616 1.2429 1.3812 1.3689 1.4973 1.3927 1.3110 1.3921 1.3391 1.3893 1.4729 1.2620 1.4630 8.2390 1.7298 2.2450 2.0412 1.0893 1.0849 1.0916 5.8508 8.3857 6.9558 5.7476 1.0803 1.0828 1.0624 1.0656 1.0626 1.0836 1.0995 1.1002 1.0993 1.0858 1.0861 1.0857 1.0969 1.0886 1.1012 1.0928 1.0968 1.1014 1.0742 0.0010 0.0025 0.0048 0.0073 0.0169 0.0368 0.0416 0.0754 0.0743 0.1024 0.1931 0.0868 0.2086 0.1652 0.2792 0.3202 0.1703 0.3173 0.2737 0.3915 0.2733 0.3623 0.7598 0.4134 0.5800 0.5931 0.5105 0.6588 1.3855 0.5790 1.5166 0.6600 0.6555 0.6884 0.4944 0.5791 0.8489 1.7527 0.5390 0.7063 1.1013 1.1731 0.9972 2.5763 0.7047 1.5228 0.7343 1.5610 3.0448 0.7814 0.8027 1.5171 0.7912 2.4036 1.3267 1.9392 1.1571 1.3854 1.0290 1.0531 1.2891 1.6854 0.9680 0.8581 0.9199 1.0609 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