Gaussian 09 GINC-KIMIK2063 CBGUSER 000217541 EM64L-G09RevD.01 6-Dec-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 242.2315999999999 0 1 AuxInfo=1/0/N:16,4,5,18,17,6,7,15,14,8,10,9,12,13,11,3,2,1/CRV:4.3,5.3,8.3,9.3,14.3,15.3/rA:43SONCCCCCCCC3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s2s7;s3;s2;s1s10;s11;s11;s13;s13;s14;s15s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s12;s12;s14;s15;s16;s16;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9197.inp" -scrdir="/scratch/" chk=000217541.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 000217541 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 32 16 14 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 1 1 1 1 1 1 31.9720718 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 (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 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 12 43 9 11 8 10 31 5 6 19 20 7 21 22 8 23 24 9 25 26 27 28 29 30 12 32 33 13 14 34 35 15 16 17 36 18 37 38 39 40 18 41 42 1.824 1.3494 1.4623 1.3783 1.4965 1.4978 1.0262 1.5341 1.5335 1.1075 1.1075 1.5334 1.107 1.1094 1.5372 1.1096 1.1068 1.5268 1.107 1.1122 1.1114 1.1134 1.1033 1.1024 1.5282 1.1132 1.1154 1.4226 1.3969 1.1048 1.1076 1.3938 1.4917 1.4022 1.0838 1.4042 1.0895 1.097 1.1021 1.0993 1.3923 1.089 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 12 9 8 8 10 5 5 5 6 6 19 4 4 4 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 3 3 3 6 6 27 2 2 2 7 7 29 3 3 3 12 12 32 2 2 13 1 1 1 10 10 34 11 11 15 11 11 17 13 13 18 13 13 13 38 38 39 14 14 18 15 15 17 1 2 3 3 3 4 4 4 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 43 11 10 31 31 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 12 32 33 32 33 33 13 14 14 10 34 35 34 35 35 15 16 16 17 36 36 18 37 37 38 39 40 39 40 40 18 41 41 17 42 42 99.2339 118.1207 111.6288 109.7088 109.5363 111.1809 109.9145 109.8221 109.8849 110.0075 105.8959 111.4352 109.9579 110.1194 110.1252 109.1904 105.8594 111.0334 110.2123 110.0463 109.3892 110.3595 105.6632 112.192 110.4993 109.7362 109.5109 108.637 106.0631 109.1579 113.163 107.6285 110.2002 109.8644 106.7428 103.2152 108.1115 108.8668 112.3543 113.393 110.4816 107.8285 112.9988 108.2417 110.9333 110.0969 106.7042 113.3256 124.935 121.739 106.3111 110.1634 110.9899 111.8811 110.4978 107.0522 117.8663 120.6398 121.4919 118.7605 121.6838 119.5556 120.9818 119.5955 119.4228 112.0469 111.5464 110.8895 107.4233 107.8093 106.8833 120.5534 119.2747 120.1719 120.099 119.5877 120.3133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 43 43 11 11 11 9 9 10 10 10 31 31 31 8 8 8 31 31 31 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 3 3 3 32 32 32 33 33 33 2 2 14 14 2 2 13 13 11 11 16 16 11 11 11 15 15 15 11 11 36 36 13 13 37 37 14 14 41 41 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 12 12 12 9 9 9 11 11 8 8 8 8 8 8 10 10 10 10 10 10 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 10 34 35 7 29 30 13 14 6 27 28 6 27 28 12 32 33 12 32 33 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 3 27 28 3 27 28 3 27 28 2 29 30 2 29 30 2 29 30 1 34 35 1 34 35 1 34 35 15 16 15 16 17 36 17 36 18 37 18 37 38 39 40 38 39 40 18 41 18 41 17 42 17 42 15 42 15 42 -171.4513 67.1415 -51.2487 -177.4759 63.3248 -56.7295 177.5044 -2.6866 -175.1584 -52.0494 65.643 -53.5468 69.5621 -172.7455 -172.9644 64.0642 -53.8836 65.3244 -57.647 -175.5948 -179.5193 -57.1192 59.1547 -57.6249 64.7752 -178.9509 58.4946 -179.1054 -62.8315 -179.5103 59.1175 -57.0242 58.5781 -62.7941 -178.9358 -57.6319 -179.0041 64.8542 -177.7833 59.6959 -56.9176 59.913 -62.6078 -179.2213 -55.9178 -178.4386 64.9479 -175.6646 59.4788 -57.8637 -53.8109 -178.6676 63.99 62.031 -62.8256 179.8319 83.5417 -160.2369 -34.0714 -153.3791 -37.1578 89.0078 -37.956 78.2653 -155.5691 179.5199 -60.1778 58.9991 -56.2546 64.0476 -176.7754 61.6277 -178.07 -58.8931 179.7384 0.2433 -0.0775 -179.5726 -179.7377 0.1466 0.056 179.9404 0.0628 -179.9495 179.5533 -0.459 -138.8798 -18.4005 100.6057 41.6437 162.123 -78.8708 -0.0192 179.9667 -179.906 0.0798 -0.0286 179.9725 179.9838 -0.0152 0.0056 -179.9955 -179.9801 0.0188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 258 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 43 43 43 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= 64713 LenC2= 10046 LenP2D= 31027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.93D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00236 0.00273 0.00297 0.00307 0.00332 0.00338 0.00393 0.00408 0.00438 0.00825 0.01544 0.01620 0.01906 0.01933 0.02028 0.02082 0.02102 0.02109 0.02126 0.02157 0.02187 0.03393 0.03457 0.03466 0.03488 0.04154 0.04309 0.04785 0.04794 0.04810 0.04828 0.05181 0.05369 0.05414 0.05530 0.05603 0.05801 0.07172 0.07277 0.08332 0.08349 0.08366 0.08526 0.08719 0.09003 0.10685 0.11018 0.11743 0.12177 0.12204 0.12236 0.12255 0.12479 0.12640 0.13500 0.13713 0.15342 0.15882 0.15998 0.16000 0.16024 0.16037 0.16161 0.16260 0.20222 0.21306 0.21512 0.21892 0.21930 0.21939 0.21973 0.22001 0.22054 0.22553 0.22827 0.23531 0.24321 0.24641 0.25677 0.26663 0.27373 0.28824 0.29069 0.29162 0.29314 0.29517 0.30551 0.31989 0.32089 0.32257 0.32275 0.32412 0.32560 0.32639 0.32676 0.32719 0.32841 0.32868 0.32886 0.32911 0.32928 0.32968 0.33187 0.33272 0.33351 0.33445 0.33470 0.33856 0.34126 0.34885 0.34961 0.35220 0.35668 0.37023 0.41595 0.41942 0.43219 0.43604 0.45856 0.46121 0.46984 0.49787 RFO step: Lambda=-9.06941398D-09. 1 2 0.00078230 0.00000039 0.00000009 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 3.59921 2.61799 2.78774 2.65901 2.79865 2.79294 1.94741 2.91859 2.91936 2.09870 2.09800 2.91860 2.09798 2.09197 2.91161 2.09248 2.09998 2.89327 2.09664 2.09326 2.11712 2.09470 2.09717 2.09895 2.90460 2.11404 2.09055 2.69699 2.67528 2.08621 2.08033 2.66906 2.86285 2.67315 2.06707 2.67698 2.07265 2.08531 2.08998 2.08931 2.66479 2.07079 2.06951 1.68006 2.06262 2.00932 1.93789 1.94541 1.97062 1.91129 1.90460 1.90737 1.91101 1.85540 1.96789 1.90968 1.91457 1.90901 1.89906 1.86052 1.97066 1.92309 1.90328 1.89551 1.90807 1.85994 1.98262 1.91648 1.91591 1.88483 1.89486 1.86523 1.93760 1.96748 1.88204 1.90448 1.90969 1.86026 1.86920 1.90786 1.91065 1.93930 1.93819 1.89827 1.91153 1.98121 1.88685 1.91389 1.90442 1.86406 2.00543 2.16287 2.11489 1.89005 1.89172 1.91163 1.93793 1.91981 1.91222 2.05577 2.09584 2.13157 2.08733 2.11027 2.08559 2.12528 2.06857 2.08934 1.93716 1.93934 1.94009 1.89402 1.89593 1.85461 2.09878 2.08455 2.09986 2.08432 2.09709 2.10178 -2.99180 1.18741 -0.89810 3.13983 1.03717 -1.04046 -3.13488 0.00470 3.13096 -1.00940 1.03922 -0.92114 1.22169 -3.01288 -2.94700 1.19076 -0.87384 1.10888 -1.03655 -3.10115 -3.12641 -0.99782 1.03742 -0.99691 1.13168 -3.11627 1.02742 -3.12718 -1.09194 -3.11286 1.04752 -0.98817 1.03862 -1.08418 -3.11987 -0.98712 -3.10992 1.13758 -3.09219 1.07851 -0.96718 1.06203 -1.05046 -3.09615 -0.96405 -3.07654 1.16096 -3.13480 0.96958 -1.05961 -0.99650 3.10788 1.07869 1.02640 -1.15241 3.10159 1.13120 -3.06946 -0.95407 -3.02184 -0.93931 1.17608 -1.00548 1.07705 -3.09075 -3.08594 -1.01097 1.10867 -0.90109 1.17387 -2.98967 1.13500 -3.07322 -0.95357 3.13869 -0.00376 -0.00095 3.13979 -3.13904 0.00222 0.00042 -3.14151 0.00075 -3.14114 -3.13997 0.00132 3.12937 -1.04449 1.01713 -0.01311 2.09621 -2.12536 0.00034 -3.14147 -3.14092 0.00045 -0.00002 3.14146 -3.14131 0.00017 -0.00054 3.14116 3.14128 -0.00021 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 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-0.00004 -0.00002 -0.00001 0.00014 0.00010 0.00010 0.00012 0.00009 0.00009 0.00011 0.00008 0.00008 0.00011 0.00009 0.00011 0.00010 0.00008 0.00010 0.00009 0.00007 0.00009 -0.00002 0.00002 0.00000 0.00000 0.00004 0.00002 0.00002 0.00006 0.00004 0.00015 0.00015 0.00014 0.00017 0.00017 0.00016 0.00017 0.00017 0.00016 -0.00001 -0.00002 0.00000 -0.00005 -0.00006 -0.00004 -0.00001 -0.00002 0.00000 -0.00013 -0.00012 -0.00005 -0.00004 0.00010 0.00013 0.00002 0.00004 0.00006 -0.00002 0.00005 -0.00002 0.00014 0.00015 0.00008 0.00015 0.00016 0.00009 0.00002 0.00004 -0.00001 0.00002 -0.00002 -0.00005 0.00005 0.00002 -0.00001 0.00002 -0.00004 -0.00001 0.00002 0.00000 -0.00003 -0.00002 0.00004 0.00006 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00009 -0.00009 -0.00003 -0.00006 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00001 -0.00002 0.00002 0.00002 -0.00002 -0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00004 0.00001 0.00003 0.00003 -0.00001 -0.00009 0.00003 0.00000 0.00001 -0.00004 -0.00002 0.00001 0.00002 0.00002 -0.00007 0.00007 0.00000 -0.00004 -0.00001 -0.00003 0.00004 0.00006 -0.00002 0.00002 -0.00008 0.00006 -0.00002 0.00000 0.00002 -0.00003 0.00002 0.00001 0.00002 0.00001 0.00008 -0.00004 0.00003 -0.00010 0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00002 0.00043 0.00042 0.00046 0.00084 0.00091 0.00089 -0.00076 -0.00084 0.00023 0.00021 0.00021 0.00003 0.00002 0.00001 0.00001 0.00001 0.00002 0.00019 0.00020 0.00021 -0.00001 0.00002 0.00002 0.00001 0.00004 0.00005 0.00002 0.00005 0.00005 0.00013 0.00008 0.00010 0.00010 0.00005 0.00007 0.00011 0.00005 0.00007 0.00017 0.00018 0.00019 0.00014 0.00016 0.00016 0.00013 0.00015 0.00016 -0.00013 -0.00011 -0.00015 -0.00009 -0.00008 -0.00011 -0.00010 -0.00008 -0.00012 -0.00012 -0.00011 -0.00014 -0.00011 -0.00010 -0.00013 -0.00012 -0.00011 -0.00014 0.00002 0.00000 0.00005 -0.00001 -0.00003 0.00001 0.00003 0.00001 0.00005 -0.00016 -0.00016 -0.00008 -0.00009 0.00013 0.00014 0.00005 0.00006 0.00005 0.00004 0.00006 0.00004 -0.00005 -0.00008 -0.00015 -0.00005 -0.00008 -0.00015 0.00002 0.00003 0.00001 0.00002 0.00001 -0.00003 0.00003 -0.00001 -0.00005 -0.00001 -0.00006 -0.00002 3.59923 2.61799 2.78771 2.65898 2.79869 2.79299 1.94743 2.91859 2.91937 2.09870 2.09800 2.91859 2.09797 2.09198 2.91159 2.09248 2.09999 2.89329 2.09664 2.09326 2.11712 2.09470 2.09718 2.09895 2.90456 2.11403 2.09055 2.69701 2.67529 2.08622 2.08033 2.66905 2.86280 2.67315 2.06706 2.67698 2.07265 2.08532 2.09000 2.08932 2.66479 2.07079 2.06951 1.68003 2.06271 2.00923 1.93786 1.94535 1.97062 1.91131 1.90459 1.90738 1.91100 1.85540 1.96787 1.90970 1.91456 1.90903 1.89905 1.86052 1.97065 1.92310 1.90327 1.89555 1.90806 1.85992 1.98264 1.91650 1.91589 1.88480 1.89488 1.86522 1.93759 1.96747 1.88201 1.90448 1.90972 1.86027 1.86923 1.90789 1.91063 1.93922 1.93823 1.89827 1.91154 1.98117 1.88683 1.91390 1.90444 1.86408 2.00536 2.16294 2.11489 1.89001 1.89171 1.91160 1.93797 1.91987 1.91220 2.05579 2.09576 2.13163 2.08731 2.11026 2.08561 2.12525 2.06859 2.08935 1.93718 1.93935 1.94016 1.89399 1.89595 1.85451 2.09879 2.08457 2.09983 2.08434 2.09709 2.10176 -2.99137 1.18782 -0.89764 3.14067 1.03808 -1.03956 -3.13564 0.00386 3.13119 -1.00918 1.03942 -0.92111 1.22170 -3.01287 -2.94699 1.19077 -0.87382 1.10908 -1.03635 -3.10094 -3.12642 -0.99780 1.03744 -0.99690 1.13172 -3.11622 1.02744 -3.12713 -1.09189 -3.11273 1.04760 -0.98807 1.03872 -1.08413 -3.11980 -0.98701 -3.10986 1.13765 -3.09202 1.07869 -0.96699 1.06217 -1.05030 -3.09599 -0.96392 -3.07639 1.16111 -3.13493 0.96947 -1.05975 -0.99660 3.10780 1.07858 1.02630 -1.15249 3.10147 1.13108 -3.06957 -0.95421 -3.02195 -0.93942 1.17594 -1.00560 1.07693 -3.09089 -3.08592 -1.01097 1.10872 -0.90111 1.17384 -2.98966 1.13503 -3.07321 -0.95352 3.13853 -0.00392 -0.00103 3.13970 -3.13891 0.00236 0.00047 -3.14145 0.00081 -3.14110 -3.13991 0.00137 3.12932 -1.04457 1.01698 -0.01316 2.09613 -2.12551 0.00036 -3.14144 -3.14091 0.00047 -0.00001 3.14143 -3.14129 0.00016 -0.00059 3.14115 3.14122 -0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.003220 0.000783 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.163150e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 12 43 9 11 8 10 31 5 6 19 20 7 21 22 8 23 24 9 25 26 27 28 29 30 12 32 33 13 14 34 35 15 16 17 36 18 37 38 39 40 18 41 42 1.9046 1.3854 1.4752 1.4071 1.481 1.478 1.0305 1.5445 1.5449 1.1106 1.1102 1.5445 1.1102 1.107 1.5408 1.1073 1.1113 1.5311 1.1095 1.1077 1.1203 1.1085 1.1098 1.1107 1.537 1.1187 1.1063 1.4272 1.4157 1.104 1.1009 1.4124 1.515 1.4146 1.0938 1.4166 1.0968 1.1035 1.106 1.1056 1.4101 1.0958 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 12 9 8 8 10 5 5 5 6 6 19 4 4 4 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 3 3 3 6 6 27 2 2 2 7 7 29 3 3 3 12 12 32 2 2 13 1 1 1 10 10 34 11 11 15 11 11 17 13 13 18 13 13 13 38 38 39 14 14 18 15 15 17 1 2 3 3 3 4 4 4 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 43 11 10 31 31 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 12 32 33 32 33 33 13 14 14 10 34 35 34 35 35 15 16 16 17 36 36 18 37 37 38 39 40 39 40 40 18 41 41 17 42 42 96.2604 118.1794 115.1257 111.0332 111.464 112.9082 109.5089 109.1253 109.2841 109.4929 106.3066 112.7518 109.4165 109.6968 109.3782 108.8082 106.5998 112.9102 110.1849 109.0498 108.6047 109.3245 106.5666 113.5956 109.8064 109.7735 107.9929 108.5675 106.8696 111.0165 112.7281 107.8331 109.1188 109.417 106.5849 107.0971 109.3124 109.4721 111.114 111.0502 108.7628 109.5226 113.5148 108.1084 109.6581 109.1152 106.8029 114.9025 123.9232 121.1742 108.292 108.3878 109.5284 111.0354 109.9973 109.5621 117.7872 120.083 122.1298 119.5953 120.9093 119.4954 121.7694 118.5203 119.7103 110.9913 111.1161 111.1587 108.5196 108.6286 106.2614 120.2511 119.4358 120.3132 119.4228 120.1542 120.4231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 43 43 43 11 11 11 9 9 10 10 10 31 31 31 8 8 8 31 31 31 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 3 3 3 32 32 32 33 33 33 2 2 14 14 2 2 13 13 11 11 16 16 11 11 11 15 15 15 11 11 36 36 13 13 37 37 14 14 41 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 12 12 12 9 9 9 11 11 8 8 8 8 8 8 10 10 10 10 10 10 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 10 34 35 7 29 30 13 14 6 27 28 6 27 28 12 32 33 12 32 33 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 3 27 28 3 27 28 3 27 28 2 29 30 2 29 30 2 29 30 1 34 35 1 34 35 1 34 35 15 16 15 16 17 36 17 36 18 37 18 37 38 39 40 38 39 40 18 41 18 41 17 42 17 42 15 42 15 -171.4177 68.0334 -51.4573 179.8991 59.4256 -59.6139 -179.6154 0.2693 179.3908 -57.8342 59.5427 -52.7775 69.9976 -172.6255 -168.8504 68.2255 -50.0674 63.5344 -59.3898 -177.6826 -179.13 -57.1708 59.4396 -57.1187 64.8405 -178.5491 58.8667 -179.1741 -62.5637 -178.3539 60.0186 -56.6179 59.5085 -62.119 -178.7556 -56.5576 -178.185 65.1784 -177.1694 61.7938 -55.4154 60.8498 -60.187 -177.3962 -55.2362 -176.2729 66.5179 -179.6107 55.5529 -60.711 -57.0954 178.0682 61.8043 58.8083 -66.0281 177.708 64.8131 -175.8671 -54.6642 -173.1386 -53.8188 67.3841 -57.6096 61.7102 -177.0869 -176.8114 -57.9244 63.5222 -51.6289 67.258 -171.2954 65.0308 -176.0823 -54.6357 179.8337 -0.2152 -0.0545 179.8966 -179.8537 0.127 0.0241 -179.9952 0.0432 -179.9741 -179.9069 0.0758 179.2998 -59.8448 58.2771 -0.7512 120.1042 -121.7739 0.0195 -179.9933 -179.9615 0.0258 -0.0013 179.9926 -179.9839 0.01 -0.0308 179.9754 179.982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.2315999999999 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4.798593 2.505297 3.093238 5.214512 5.440148 1.786837 0.000000 12.614131 2.119133 8.561834 4.758993 3.534885 6.081606 2.190857 7.329512 1.109777 9.821354 2.756328 11.010541 4.079997 2.839246 5.087152 4.755479 4.187258 5.147258 4.904601 4.914500 3.822601 3.815549 6.275950 6.246817 2.462611 2.521612 7.401997 7.455698 0.000000 11.849772 2.121874 7.740298 4.266682 2.806072 5.281554 2.190765 6.698152 1.110719 9.105904 2.760579 10.124808 4.087775 2.840450 5.096030 4.763046 4.191095 5.154555 4.497600 4.781370 2.610082 3.068691 5.209457 5.411442 2.551872 3.092264 7.013696 6.872241 1.805067 0.000000 4.446610 7.632392 1.030523 4.123962 5.130219 2.663926 6.547476 2.085858 7.664606 2.088293 8.783068 2.718602 9.027882 9.841880 10.293928 8.168139 11.010964 11.221804 4.657893 4.356647 5.280207 5.040333 2.939093 2.464926 6.919981 6.698181 2.555046 2.974767 8.642199 7.773391 0.000000 2.884586 9.336549 2.180645 5.373263 6.743660 4.287914 7.911518 2.889324 9.253006 1.118700 10.606974 2.184240 10.884163 11.700190 12.219707 9.929623 12.947437 13.191406 5.599862 5.273545 7.079019 6.836020 4.775394 4.435717 8.109590 7.832507 2.744692 3.255699 10.089035 9.527999 2.503308 0.000000 3.000410 9.402151 2.103468 5.131175 6.540108 4.102844 7.669539 2.664424 9.050671 1.106272 10.711757 2.167948 11.204911 11.648225 12.556232 10.454505 12.953639 13.377116 5.037443 5.297739 6.682132 6.890925 4.291566 4.639605 7.643828 7.760092 3.009573 2.430187 9.851128 9.198393 2.979212 1.786295 0.000000 2.484528 10.149672 2.714606 6.539796 7.607224 5.080329 9.024692 4.160919 10.157497 2.190760 11.266607 1.103974 11.459756 12.305011 12.677849 10.553950 13.441377 13.619432 6.887215 6.764366 7.642169 7.554990 5.119508 4.986912 9.302611 9.186965 4.548767 4.646463 11.135852 10.196682 2.535911 2.582012 3.094043 0.000000 2.498246 10.321506 2.742495 6.418886 7.530533 5.025922 8.898851 4.062191 10.076812 2.175250 11.487875 1.100863 11.890889 12.382352 13.136170 11.167603 13.581759 13.937121 6.496718 6.837075 7.398039 7.719508 4.801652 5.286862 8.973552 9.193721 4.734060 4.136561 11.013524 10.007704 3.125516 3.094838 2.467848 1.801252 0.000000 14.085155 2.772334 9.951224 6.444316 4.966553 7.486984 4.098345 8.915926 2.577883 11.331849 2.188976 12.346302 3.470224 1.093845 3.912535 4.737273 2.172825 3.435732 6.725629 6.769100 4.894488 4.946475 7.471101 7.462946 4.475175 4.620048 9.127840 9.148308 2.337944 2.332767 9.888865 11.686528 11.473775 12.340899 12.261827 0.000000 15.077135 4.549738 11.171553 8.500729 7.215671 9.098535 6.957651 10.448784 5.867166 12.520688 3.424025 13.376775 2.162681 3.915523 1.096801 2.760331 3.434274 2.179406 9.320154 8.447736 7.510133 6.400645 9.376168 8.459432 7.915355 6.951828 10.387286 11.147647 6.091250 6.101328 10.667040 12.586968 13.057053 12.985677 13.576451 5.009335 0.000000 13.076129 3.871150 9.324308 6.965694 5.959797 7.443797 5.957996 8.636385 5.346087 10.580887 3.467706 11.473603 2.170376 4.645886 2.666633 1.103497 4.882960 4.081048 7.913506 6.734017 6.491472 4.993664 7.916328 6.692670 7.039153 5.746996 8.434657 9.437607 5.810873 5.823746 8.765883 10.521628 11.179436 11.057044 11.805054 5.614915 2.401999 0.000000 11.568383 2.759606 7.692085 5.327241 4.298231 5.732930 4.559241 7.005073 4.141649 9.011167 2.867036 9.899442 2.173818 4.207206 3.291329 1.105968 4.871182 4.511610 6.298648 5.242222 4.779948 3.279482 6.144262 5.006452 5.657819 4.519959 6.925974 7.787696 4.870670 4.534548 7.181677 9.059189 9.576784 9.539934 10.159124 4.970695 3.528402 1.793365 0.000000 12.311300 2.735959 8.477043 5.689089 4.765425 6.435059 4.526442 7.570548 4.114519 9.693918 2.857092 10.762936 2.174083 4.201419 3.300888 1.105614 4.872867 4.519505 6.555577 5.328912 5.493497 3.946972 7.026255 5.858556 5.585342 4.123978 7.282687 8.265806 4.505444 4.850110 8.074330 9.611415 10.164787 10.498464 11.108073 4.961326 3.543461 1.794305 1.769279 0.000000 16.192039 4.658005 12.055957 8.739783 7.223617 9.651987 6.489209 11.129307 4.960004 13.478045 3.436618 14.403323 3.948900 2.173803 3.438439 5.463687 1.095816 2.179265 9.130316 9.020194 7.123005 6.978077 9.613157 9.457504 6.954693 6.898816 11.326657 11.464441 4.706667 4.708664 11.863881 13.811172 13.719810 14.277818 14.325566 2.491667 4.345440 5.960860 5.945292 5.947230 0.000000 16.647512 5.323622 12.593876 9.594025 8.131621 10.336034 7.625351 11.792485 6.218361 14.009138 3.919305 14.870841 3.458143 3.443985 2.182811 4.744126 2.179877 1.095139 10.222774 9.717429 8.197863 7.560078 10.429402 9.881988 8.363073 7.830396 11.871780 12.333485 6.175936 6.183728 12.210228 14.216021 14.425820 14.574693 14.921322 4.341859 2.510311 4.762962 5.413791 5.424890 2.517792 0.000000 1.385382 12.692794 4.932761 8.760723 9.970721 7.404104 11.309083 6.234539 12.541926 3.800356 13.867142 2.474332 14.148304 14.849724 15.391323 13.270261 16.034240 16.293459 8.857271 8.982696 9.951271 10.082412 7.354035 7.544179 11.410194 11.470727 6.583505 6.325415 13.464928 12.555371 5.130258 4.081114 4.055817 2.773721 2.658305 14.788604 15.733325 13.800582 12.271389 13.160233 16.827457 17.265024 0.000000 1.0567770 0.0682065 0.0656036 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= 218 218 218 218 218 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 64713 LenC2= 10016 LenP2D= 30870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.48D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 216 216 217 217 217 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1113.17118968845 -1113.28635364948 -0.115163961023 -1113.52291195246 -0.236558302990 -1113.52208572087 0.000826231591 -1113.53925704753 -0.017171326655 -1113.54020568653 -0.000948639003 -1113.54023825644 -0.000032569912 -1113.54024818475 -0.000009928309 -1113.54040934219 -0.000161157436 -1113.54041105754 -0.000001715350 -1113.54041054430 0.000000513237 -1113.54041130530 -0.000000760993 -1113.54041131575 -0.000000010456 -1113.54041131600 -0.000000000244 -1113.54041131601 -0.000000000010 -1113.54041131603 -0.000000000021 -1113.54041132 16 1.109320937887e+03 -5.182453646479e+03 1.673286584784e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191424 IEndB= 191424 NGot= 402653184 MDV= 402535283 LenX= 402535283 LenY= 402478198 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. -2.08478767e-01 -1.13766714e-01 3.66062277e-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 16 8 7 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 1 1 1 1 1 1 0.017493252 -0.006011564 -0.024285629 0.008434369 -0.002147154 -0.001379276 0.005765334 -0.011557671 -0.015434186 -0.001770027 0.003691105 0.002877979 -0.001242050 0.000223283 -0.003482017 0.004415557 -0.005340683 -0.001427421 0.000050400 -0.007142718 0.002777430 0.003955860 0.002546406 0.014738615 0.001114583 -0.000073050 -0.012592895 -0.010621940 -0.004014614 0.010622532 -0.001217833 0.011660593 -0.008981820 -0.011196580 0.001335274 0.014958632 0.000012638 -0.002726912 0.003894564 -0.001589024 -0.003544251 0.004223319 -0.005494793 0.004180747 0.000311883 0.013015842 0.001763045 -0.006472118 -0.004632234 -0.006134314 0.007989316 -0.009293722 0.007296605 -0.000785454 0.000414533 -0.001274753 0.001299848 -0.000802637 0.001134260 -0.001189175 0.000813062 -0.001819009 0.001265687 0.000382113 -0.000639582 -0.001188136 0.001538653 -0.001204905 -0.001833330 -0.000387020 0.002142958 -0.002288864 0.002015848 -0.000747131 0.002045019 -0.002024701 -0.000625233 0.003770991 -0.000529373 0.002170832 -0.003649439 -0.001168981 0.003149735 0.000379051 -0.001239994 -0.004447075 0.002315289 0.001930400 -0.002896926 0.004666577 -0.002173636 0.005419838 0.001060758 0.000806659 0.001806717 -0.001715393 -0.001192202 0.005448556 0.002293022 -0.002123878 0.000301487 -0.002330006 -0.001617568 -0.001178386 -0.004514872 0.002190106 -0.005559692 0.003206796 -0.000401549 0.004144780 -0.002826890 -0.002315831 0.005311821 -0.000324396 -0.000813706 -0.000459179 -0.000100087 -0.000986694 -0.000646030 -0.005259960 -0.003001402 -0.001688805 0.003301668 -0.005331912 0.002233112 0.001536283 0.008820078 0.005918485 0.012526106 0.024285629 0.005622814 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1113.55221602180 -1113.55222410442 -0.000008082620 -1113.55222409108 0.000000013341 -1113.55222412126 -0.000000030183 -1113.55222412535 -0.000000004085 -1113.55222412584 -0.000000000497 -1113.55222412580 0.000000000044 -1113.55222412583 -0.000000000032 -1113.55222413 8 1.108661135031e+03 -5.156183797163e+03 1.660528759117e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191424 IEndB= 191424 NGot= 402653184 MDV= 402535283 LenX= 402535283 LenY= 402478198 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 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 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0.08172 0.11499 0.46349 1.17430 0.81424 0.72324 0.61924 0.86193 0.88947 0.90229 0.05740 0.14674 0.16910 1.17429 0.81424 0.72393 0.61622 0.85761 0.89934 0.90046 0.05015 0.15853 0.16785 1.17430 0.81420 0.72374 0.62127 0.85841 0.88829 0.91061 0.05856 0.16075 0.18527 1.17428 0.81416 0.72342 0.63590 0.85218 0.89678 0.91578 0.04909 0.16089 0.19375 1.17435 0.81425 0.73160 0.62027 0.84604 0.86953 0.90516 0.06336 0.15655 0.19741 1.17442 0.81412 0.74484 0.63137 0.91649 0.74963 0.91330 0.12595 0.06966 0.16630 1.17433 0.81431 0.73186 0.60452 0.79312 0.92922 0.90591 0.01324 0.16307 0.16183 1.17445 0.81390 0.77320 0.33190 0.77369 0.89473 0.86539 0.04015 -0.03343 0.11874 1.17438 0.81416 0.71881 0.78774 0.77488 0.93084 0.91717 0.11726 0.23329 0.22154 1.17437 0.81399 0.75436 0.39669 0.89836 0.86614 0.82350 -0.06004 -0.06187 0.09510 1.17431 0.81415 0.74715 0.51901 0.89500 0.90316 0.84104 0.04200 0.19920 0.22191 1.17441 0.81406 0.75372 0.53711 0.89016 0.89304 0.82429 0.07324 0.21507 0.21217 1.17419 0.81431 0.72415 0.72223 0.90980 0.91473 0.90540 0.19461 0.22043 0.20769 1.17441 0.81413 0.75280 0.53730 0.89623 0.88172 0.82605 0.09811 0.06086 0.20069 1.17439 0.81419 0.75225 0.51995 0.90956 0.87955 0.82408 0.15375 0.06738 0.15288 0.51343 0.30156 0.51332 0.29633 0.51351 0.29943 0.51175 0.26780 0.51212 0.26978 0.51311 0.30394 0.51116 0.29618 0.51107 0.27459 0.51306 0.30604 0.51601 0.27234 0.51497 0.27032 0.51370 0.28481 0.50656 0.25175 0.51127 0.28832 0.51418 0.25814 0.51142 0.24392 0.50958 0.21824 0.51758 0.23483 0.51672 0.25327 0.51165 0.27538 0.50720 0.25898 0.50698 0.25605 0.51641 0.26120 0.51612 0.25958 0.49507 0.40531 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 S O N 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 H H H H H H -0.052801 -0.280596 -0.286935 -0.357943 -0.362642 -0.395371 -0.416241 -0.378517 -0.306079 -0.291415 0.247296 -0.690067 0.299383 -0.356919 -0.387271 -0.787564 -0.242298 -0.247975 0.185012 0.190346 0.187059 0.220451 0.218095 0.182946 0.192652 0.214345 0.180899 0.211647 0.214705 0.201495 0.241685 0.200409 0.227681 0.244662 0.272179 0.247582 0.230015 0.212972 0.233826 0.236972 0.222393 0.224301 0.099624 0.00000 -3.68532284e-01 -1.96109575e-01 3.18347673e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9367 -0.4985 0.8092 1.3344 -140.2645 -109.9085 -119.9309 7.0545 4.5351 -2.6517 -16.8966 13.4595 3.4371 7.0545 4.5351 -2.6517 -480.1908 -20.7227 2.4827 -90.1360 54.1139 119.5383 -85.3473 -10.7207 1.7373 36.4778 -21516.2268 -1156.0095 -451.9924 338.1672 833.8864 -53.7592 66.7891 36.4394 82.7197 -3314.7963 -3411.0677 -275.1050 135.9030 65.0784 -0.2355 0 -1113.5522241 2.857E-9 6.411E-6 -12.5621842,10.0067817,2.5554025,5.244849,3.3717387,-1.9714629 C01 [X(C15H25N1O1S1)] -0.3685323 -0.1961096 0.3183477 @ -0.000002419 -0.000001787 -0.000001050 -0.000020250 -0.000012548 -0.000008880 -0.000005339 -0.000002255 0.000013209 -0.000001922 -0.000001469 0.000001554 0.000000194 -0.000002213 0.000001129 0.000006224 -0.000003244 0.000002526 0.000004228 -0.000000915 0.000000350 -0.000006411 -0.000005666 -0.000004280 0.000002720 0.000020872 0.000000730 0.000016288 0.000000555 -0.000004428 0.000021836 -0.000009216 0.000009838 -0.000005708 -0.000006997 -0.000003429 -0.000004075 0.000028505 -0.000006805 -0.000006750 -0.000001943 -0.000003447 0.000006817 0.000000181 -0.000006072 -0.000022898 -0.000020113 0.000010894 -0.000001059 0.000003272 -0.000004068 0.000000384 -0.000005785 -0.000001003 -0.000000337 -0.000000238 0.000002175 0.000000526 -0.000000266 0.000000281 -0.000000391 0.000002513 -0.000000023 -0.000000098 0.000001456 -0.000000263 -0.000002765 0.000002427 -0.000000098 -0.000000419 0.000002117 -0.000000006 -0.000003085 0.000000020 0.000003703 0.000002435 -0.000001251 0.000000546 -0.000000037 -0.000001882 0.000001167 0.000002564 0.000002207 0.000002436 0.000007155 -0.000006282 -0.000002564 -0.000005887 0.000002116 0.000001693 -0.000000978 0.000005556 -0.000003150 -0.000001152 0.000000032 0.000001918 -0.000002051 -0.000000751 0.000002585 0.000000341 0.000002614 0.000000962 0.000002320 0.000003399 0.000003004 0.000000379 0.000005086 0.000001884 -0.000000361 -0.000001881 -0.000002985 0.000002619 0.000002032 -0.000002166 0.000009353 -0.000001302 -0.000003949 0.000010587 -0.000001527 -0.000004324 -0.000001504 0.000004007 -0.000000097 -0.000000641 0.000000354 -0.000002375 -0.000000433 0.000000208 0.000002880 242.2315999999999 AuxInfo=1/0/N:16,4,5,18,17,6,7,15,14,8,10,9,12,13,11,3,2,1/CRV:4.3,5.3,8.3,9.3,14.3,15.3/rA:43SONCCCCCCCC3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s2s7;s3;s2;s1s10;s11;s11;s13;s13;s14;s15s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s12;s12;s14;s15;s16;s16;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000217541 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C15H25NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.2315999999999 0 1 AuxInfo=1/0/N:16,4,5,18,17,6,7,15,14,8,10,9,12,13,11,3,2,1/CRV:4.3,5.3,8.3,9.3,14.3,15.3/rA:43SONCCCCCCCC3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s2s7;s3;s2;s1s10;s11;s11;s13;s13;s14;s15s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s12;s12;s14;s15;s16;s16;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10035.inp" -scrdir="/scratch/" chk=000217541-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 000217541 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 32 16 14 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 1 1 1 1 1 1 31.9720718 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 (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| 0.000228 0.000054 0.077618 0.026142 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.552364e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1273.4416927984 238 544 238 73 73 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 43 43 43 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 0 242.2315999999999 AuxInfo=1/0/N:16,4,5,18,17,6,7,15,14,8,10,9,12,13,11,3,2,1/CRV:4.3,5.3,8.3,9.3,14.3,15.3/rA:43SONCCCCCCCC3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s2s7;s3;s2;s1s10;s11;s11;s13;s13;s14;s15s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s12;s12;s14;s15;s16;s16;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.900119 0.000000 4.141399 7.794958 0.000000 7.860779 4.370784 3.875174 0.000000 9.172040 2.994067 5.065440 1.544451 0.000000 6.607622 5.378333 2.490770 1.544861 2.574768 0.000000 10.432042 2.418345 6.408941 2.572097 1.544457 3.953636 0.000000 5.291443 6.747845 1.480981 2.571720 3.951476 1.540757 5.143782 0.000000 11.737713 1.475210 7.638257 3.946735 2.573422 5.147874 1.531051 6.483300 0.000000 2.797808 9.137973 1.477958 5.067225 6.393079 3.845711 7.638771 2.497287 8.951514 0.000000 13.130697 1.407085 9.021482 5.735011 4.303507 6.642656 3.743935 8.057646 2.473179 10.398767 0.000000 1.904618 10.222630 2.462759 6.316562 7.508439 4.938043 8.858360 3.817704 10.081202 1.537048 11.411170 0.000000 13.428528 2.389129 9.408881 6.445205 5.125417 7.183907 4.795085 8.555806 3.748133 10.768552 1.427188 11.725905 0.000000 14.150150 2.491483 10.011611 6.622863 5.127791 7.582981 4.399543 9.031230 2.896535 11.408678 1.415697 12.400234 2.476453 0.000000 14.719221 3.681304 10.716376 7.824532 6.462292 8.521661 6.097879 9.917713 4.903341 12.092789 2.431300 12.992665 1.412407 2.818722 0.000000 12.517782 2.779274 8.638603 6.011319 4.934281 6.604750 4.866477 7.852942 4.252138 9.929951 2.549413 10.885408 1.514957 3.857995 2.562417 0.000000 15.376232 3.762450 11.248060 7.977704 6.473755 8.863405 5.807168 10.331642 4.310606 12.663969 2.446070 13.601207 2.853097 1.414571 2.440882 4.367928 0.000000 15.647068 4.228906 11.574253 8.510499 7.051868 9.286121 6.535592 10.736563 5.144526 12.983567 2.824188 13.880905 2.471537 2.449368 1.416595 3.869322 1.410147 0.000000 7.938544 4.976355 4.175482 1.110585 2.182739 2.180189 2.796223 2.812575 4.243786 5.211456 6.341244 6.493174 7.208481 7.067173 8.569695 6.915586 8.460926 9.134665 0.000000 7.968286 4.456877 4.167857 1.110214 2.177493 2.182617 2.803835 2.792536 4.217284 5.199576 5.846777 6.564371 6.429819 6.856699 7.839656 5.828113 8.196616 8.632259 1.777179 0.000000 9.273361 3.429458 5.183794 2.181258 1.110202 2.798269 2.180769 4.245391 2.830707 6.564487 4.556306 7.532630 5.473715 5.166424 6.707728 5.476668 6.472504 7.150236 2.545327 3.094979 0.000000 9.314708 2.612607 5.196530 2.182508 1.107023 2.819218 2.171014 4.243654 2.776912 6.569877 3.835713 7.613719 4.400212 4.870050 5.748932 4.022411 6.120765 6.497142 3.098473 2.526553 1.777716 0.000000 6.720998 5.666385 2.705113 2.189338 2.831559 1.107295 4.262041 2.165326 5.308203 4.098638 6.846328 4.952882 7.476484 7.644719 8.750655 7.058847 8.900136 9.401511 2.533999 3.102872 2.600406 3.181016 0.000000 6.800274 5.169780 2.731490 2.177651 2.788666 1.111264 4.235736 2.177621 5.246004 4.128101 6.341501 5.084756 6.678974 7.400855 7.985989 5.951182 8.597845 8.861986 3.094601 2.542663 3.097984 2.576121 1.778401 0.000000 10.524268 3.373510 6.621812 2.837537 2.185768 4.264346 1.109493 5.304166 2.150474 7.769517 4.589324 9.011159 5.759604 4.999056 7.001180 5.942692 6.409264 7.291828 2.607066 3.184505 2.517519 3.091441 4.453302 4.790641 0.000000 10.499496 2.622052 6.582105 2.786118 2.184010 4.238839 1.107706 5.243251 2.156662 7.713928 3.963554 9.027434 4.832373 4.784023 6.173773 4.699777 6.146792 6.743775 3.086162 2.559813 3.097991 2.548498 4.790185 4.445027 1.780809 0.000000 5.490609 6.779616 2.174980 2.781532 4.218865 2.181699 5.235917 1.120333 6.624914 2.800841 8.114224 4.257745 8.523445 9.179661 9.909402 7.695438 10.478019 10.811555 3.115039 2.536770 4.763877 4.413410 3.090991 2.548684 5.469098 5.096145 0.000000 5.363518 7.181205 2.104160 2.822352 4.263601 2.176735 5.288406 1.108470 6.696301 2.732256 8.525333 4.057573 9.168225 9.388167 10.538881 8.586554 10.734762 11.262136 2.608074 3.143047 4.460123 4.798592 2.505297 3.093238 5.214512 5.440147 1.786837 0.000000 12.614132 2.119133 8.561834 4.758994 3.534885 6.081607 2.190858 7.329513 1.109778 9.821354 2.756329 11.010542 4.079997 2.839246 5.087152 4.755479 4.187258 5.147259 4.904601 4.914500 3.822601 3.815550 6.275951 6.246817 2.462611 2.521612 7.401997 7.455698 0.000000 11.849772 2.121874 7.740298 4.266682 2.806072 5.281554 2.190765 6.698153 1.110718 9.105904 2.760579 10.124808 4.087775 2.840450 5.096030 4.763045 4.191095 5.154555 4.497599 4.781370 2.610082 3.068691 5.209457 5.411442 2.551872 3.092264 7.013696 6.872241 1.805067 0.000000 4.446610 7.632393 1.030522 4.123962 5.130219 2.663926 6.547476 2.085858 7.664607 2.088293 8.783068 2.718602 9.027882 9.841880 10.293928 8.168140 11.010964 11.221805 4.657893 4.356647 5.280207 5.040332 2.939093 2.464926 6.919981 6.698182 2.555046 2.974767 8.642200 7.773392 0.000000 2.884586 9.336549 2.180645 5.373263 6.743661 4.287914 7.911518 2.889324 9.253007 1.118701 10.606974 2.184240 10.884163 11.700189 12.219707 9.929623 12.947437 13.191406 5.599862 5.273545 7.079019 6.836020 4.775394 4.435717 8.109591 7.832507 2.744692 3.255699 10.089036 9.527999 2.503308 0.000000 3.000411 9.402151 2.103469 5.131175 6.540108 4.102843 7.669538 2.664423 9.050671 1.106272 10.711757 2.167948 11.204911 11.648224 12.556232 10.454505 12.953639 13.377116 5.037443 5.297739 6.682131 6.890924 4.291565 4.639605 7.643828 7.760092 3.009573 2.430187 9.851128 9.198393 2.979212 1.786296 0.000000 2.484529 10.149672 2.714606 6.539796 7.607224 5.080328 9.024691 4.160919 10.157497 2.190761 11.266607 1.103975 11.459756 12.305010 12.677849 10.553950 13.441377 13.619432 6.887215 6.764366 7.642169 7.554989 5.119507 4.986912 9.302611 9.186965 4.548767 4.646464 11.135852 10.196682 2.535910 2.582012 3.094043 0.000000 2.498246 10.321506 2.742495 6.418885 7.530533 5.025922 8.898851 4.062190 10.076812 2.175250 11.487874 1.100863 11.890889 12.382351 13.136171 11.167603 13.581759 13.937121 6.496718 6.837075 7.398040 7.719508 4.801652 5.286863 8.973552 9.193721 4.734060 4.136562 11.013524 10.007705 3.125516 3.094839 2.467848 1.801252 0.000000 14.085155 2.772333 9.951224 6.444316 4.966553 7.486984 4.098345 8.915926 2.577882 11.331849 2.188976 12.346302 3.470223 1.093844 3.912534 4.737273 2.172825 3.435731 6.725629 6.769099 4.894487 4.946475 7.471101 7.462946 4.475175 4.620049 9.127840 9.148308 2.337944 2.332767 9.888865 11.686528 11.473775 12.340899 12.261826 0.000000 15.077135 4.549737 11.171553 8.500729 7.215670 9.098535 6.957651 10.448784 5.867166 12.520687 3.424024 13.376775 2.162681 3.915523 1.096801 2.760331 3.434274 2.179406 9.320153 8.447735 7.510132 6.400645 9.376168 8.459431 7.915354 6.951828 10.387285 11.147646 6.091250 6.101327 10.667040 12.586968 13.057052 12.985676 13.576451 5.009334 0.000000 13.076129 3.871150 9.324307 6.965694 5.959796 7.443797 5.957996 8.636385 5.346087 10.580886 3.467705 11.473603 2.170376 4.645886 2.666633 1.103497 4.882960 4.081049 7.913505 6.734016 6.491471 4.993664 7.916328 6.692669 7.039152 5.746996 8.434656 9.437606 5.810872 5.823746 8.765883 10.521627 11.179435 11.057044 11.805054 5.614914 2.401999 0.000000 11.568383 2.759606 7.692085 5.327241 4.298230 5.732931 4.559241 7.005074 4.141649 9.011167 2.867035 9.899443 2.173818 4.207205 3.291329 1.105968 4.871182 4.511610 6.298648 5.242222 4.779948 3.279483 6.144263 5.006452 5.657819 4.519960 6.925974 7.787696 4.870670 4.534548 7.181677 9.059189 9.576784 9.539934 10.159125 4.970695 3.528401 1.793364 0.000000 12.311300 2.735959 8.477043 5.689089 4.765424 6.435059 4.526442 7.570549 4.114519 9.693917 2.857092 10.762936 2.174083 4.201419 3.300889 1.105613 4.872867 4.519505 6.555576 5.328912 5.493497 3.946972 7.026255 5.858555 5.585341 4.123978 7.282686 8.265805 4.505445 4.850110 8.074329 9.611414 10.164787 10.498463 11.108073 4.961326 3.543460 1.794304 1.769278 0.000000 16.192039 4.658004 12.055957 8.739782 7.223616 9.651987 6.489209 11.129307 4.960003 13.478044 3.436617 14.403323 3.948899 2.173802 3.438439 5.463686 1.095816 2.179265 9.130315 9.020193 7.123004 6.978077 9.613157 9.457503 6.954692 6.898816 11.326656 11.464440 4.706666 4.708663 11.863880 13.811171 13.719809 14.277818 14.325565 2.491667 4.345440 5.960859 5.945291 5.947230 0.000000 16.647512 5.323621 12.593875 9.594024 8.131620 10.336034 7.625351 11.792485 6.218360 14.009137 3.919304 14.870841 3.458142 3.443985 2.182810 4.744126 2.179876 1.095139 10.222773 9.717428 8.197862 7.560078 10.429402 9.881987 8.363072 7.830396 11.871779 12.333485 6.175935 6.183727 12.210227 14.216020 14.425820 14.574692 14.921322 4.341858 2.510311 4.762961 5.413790 5.424890 2.517792 0.000000 1.385382 12.692794 4.932761 8.760723 9.970721 7.404103 11.309083 6.234539 12.541926 3.800357 13.867141 2.474331 14.148303 14.849723 15.391323 13.270261 16.034240 16.293459 8.857271 8.982696 9.951271 10.082411 7.354034 7.544179 11.410194 11.470726 6.583505 6.325415 13.464928 12.555371 5.130258 4.081114 4.055818 2.773721 2.658305 14.788603 15.733325 13.800581 12.271389 13.160233 16.827456 17.265023 0.000000 C15H25NOS 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 0 242.2315999999999 AuxInfo=1/0/N:16,4,5,18,17,6,7,15,14,8,10,9,12,13,11,3,2,1/CRV:4.3,5.3,8.3,9.3,14.3,15.3/rA:43SONCCCCCCCC3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s2s7;s3;s2;s1s10;s11;s11;s13;s13;s14;s15s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s12;s12;s14;s15;s16;s16;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0567771 0.0682065 0.0656036 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= 64713 LenC2= 10016 LenP2D= 30870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.48D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 217 217 217 217 217 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1113.19605922052 -1113.30143004694 -0.105370826423 -1113.53153146198 -0.230101415037 -1113.53431891804 -0.002787456061 -1113.55091686074 -0.016597942701 -1113.55220755713 -0.001290696391 -1113.55224973232 -0.000042175183 -1113.55226103322 -0.000011300897 -1113.55221643116 0.000044602055 -1113.55221781723 -0.000001386073 -1113.55221740217 0.000000415058 -1113.55221802999 -0.000000627818 -1113.55221804128 -0.000000011283 -1113.55221804156 -0.000000000283 -1113.55221804157 -0.000000000013 -1113.55221804159 -0.000000000021 -1113.55221804 16 1.108660989331e+03 -5.156183416239e+03 1.660528516068e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191824 IEndB= 191824 NGot= 402653184 MDV= 402534883 LenX= 402534883 LenY= 402477798 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652512 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= 640000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 3.10D+02 8.48D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.06D+02 2.55D+00. 129 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 2.56D-01 5.19D-02. 129 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 5.09D-05 6.52D-04. 61 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 7.41D-09 1.08D-05. 3 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 5.49D-13 5.76D-08. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 2.72D-16 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 582 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.744 4.527 173.049 -20.110 5.846 138.304 371.974 15.143 309.369 -49.791 20.699 241.652 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3148.100S Wed Dec 6 09:30:18 2017 -88.07323 -18.78515 -13.98172 -9.95549 -9.95280 -9.92546 -9.92528 -9.91789 -9.90780 -9.90093 -9.90010 -9.89993 -9.89782 -9.89444 -9.89241 -9.89115 -9.89017 -9.88360 -7.67507 -5.69846 -5.69388 -5.68329 -0.96068 -0.82370 -0.77052 -0.73276 -0.71813 -0.69916 -0.68960 -0.66254 -0.64268 -0.61506 -0.60756 -0.57333 -0.54364 -0.54066 -0.52236 -0.51945 -0.51407 -0.47456 -0.44190 -0.42934 -0.42292 -0.42012 -0.41572 -0.41372 -0.39505 -0.38951 -0.38362 -0.36970 -0.36709 -0.36009 -0.35758 -0.34920 -0.33850 -0.33496 -0.32757 -0.32139 -0.31540 -0.31366 -0.30873 -0.30039 -0.29371 -0.28952 -0.28511 -0.28196 -0.27824 -0.26998 -0.26531 -0.21493 -0.19662 -0.18552 -0.16996 -0.02877 -0.01999 0.00366 0.01974 0.05358 0.07219 0.07937 0.08426 0.09714 0.10120 0.10727 0.10878 0.11382 0.11855 0.12345 0.13180 0.13533 0.14098 0.14353 0.14810 0.15020 0.15723 0.16019 0.16681 0.17109 0.17535 0.17668 0.18249 0.18338 0.18760 0.19038 0.19659 0.19934 0.20728 0.21377 0.21632 0.22752 0.22882 0.23682 0.23898 0.24431 0.25237 0.25962 0.26195 0.27477 0.27738 0.28868 0.29042 0.29293 0.29564 0.30588 0.31183 0.31730 0.32571 0.33061 0.33256 0.34115 0.35658 0.36063 0.36767 0.37079 0.37573 0.37842 0.38844 0.38946 0.40176 0.40539 0.41308 0.41635 0.41914 0.43595 0.43707 0.44589 0.45957 0.46016 0.46403 0.48525 0.49053 0.49216 0.50102 0.50799 0.53034 0.53293 0.53872 0.54889 0.57301 0.59449 0.60623 0.61741 0.62836 0.63250 0.65899 0.67378 0.70718 0.72698 0.73950 0.75592 0.78667 0.81713 0.81892 0.83908 0.86013 0.87934 0.89522 0.90010 0.90628 0.92672 0.93677 0.95670 0.96654 0.97296 0.98853 0.99129 1.00085 1.00725 1.01203 1.01937 1.02990 1.05295 1.07915 1.08757 1.09823 1.11335 1.12014 1.12696 1.13933 1.15550 1.15898 1.17509 1.17915 1.19182 1.22136 1.22505 1.25722 1.26957 1.28399 1.30726 1.36019 1.37385 1.46782 1.48242 1.57138 1.81774 5.11736 5.14270 5.19548 7.31307 22.29935 22.48085 22.51941 22.53959 22.55378 22.58326 22.59570 22.62009 22.64051 22.64701 22.66235 22.67680 22.68414 22.69964 22.78874 31.51213 41.57444 191.53645 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 S O N 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 H H H H H H -0.052800 -0.280549 -0.286938 -0.357945 -0.362653 -0.395333 -0.416091 -0.378531 -0.306160 -0.291367 0.247156 -0.690075 0.299273 -0.356785 -0.387240 -0.787542 -0.242321 -0.247968 0.185006 0.190351 0.187049 0.220426 0.218093 0.182935 0.192616 0.214295 0.180901 0.211636 0.214713 0.201537 0.241672 0.200397 0.227664 0.244665 0.272184 0.247607 0.229999 0.212965 0.233848 0.236984 0.222415 0.224290 0.099623 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 S O N C C C C C C C C C C C C C C C 0.046824 -0.280549 -0.045266 0.017411 0.044823 0.005695 -0.009179 0.014006 0.110089 0.136694 0.247156 -0.173226 0.299273 -0.109178 -0.157241 -0.103745 -0.019906 -0.023679 0.00000 3.70151444e-01 -2.58147958e-01 -2.68221159e-01 2.62743749e+02 4.52731588e+00 1.73048635e+02 -2.01102032e+01 5.84645449e+00 1.38303759e+02 -8.6728 -2.6048 -0.0012 0.0009 0.0021 3.6134 9.7772 14.9832 21.5474 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.3104 14.6187 21.4381 35.5390 44.6407 68.2618 81.3603 91.7595 109.9999 125.1237 127.8690 131.0397 139.9378 142.6256 166.2621 175.7142 194.5998 234.6805 269.4427 276.0461 301.0780 334.7710 403.9567 442.3750 464.0244 466.5959 491.0921 535.5490 543.1120 601.3681 680.2395 703.1379 716.9436 723.4520 738.6335 755.6274 768.2126 794.2810 799.7721 814.0776 840.2833 844.5323 896.6209 916.4343 925.7424 970.5591 972.4463 982.2427 984.3594 1008.4368 1032.7421 1039.4411 1046.6164 1048.5371 1074.6509 1076.4550 1089.7803 1109.6362 1116.4281 1119.4459 1145.3517 1147.9726 1171.3904 1192.2353 1195.1146 1218.6615 1231.0372 1235.5157 1245.3145 1263.2856 1276.4558 1281.6639 1284.6612 1288.1247 1293.5456 1302.5157 1336.9217 1354.9860 1365.6035 1367.2254 1386.8849 1388.7699 1399.7262 1429.1671 1449.4814 1450.4704 1457.0232 1457.5884 1464.8512 1468.7851 1472.8852 1477.4647 1482.0610 1487.5295 1491.9217 1496.6379 1595.6503 1608.7538 2436.8696 2851.8363 2874.2609 2945.3363 2952.1982 2959.5287 2968.3208 2977.6053 2979.6443 2995.1002 2998.1078 3007.4854 3020.8239 3025.5625 3030.6630 3039.7047 3054.9941 3057.0564 3088.4195 3110.0422 3121.1917 3132.2810 3153.9041 3167.5950 3422.3225 2.8214 3.9718 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