Gaussian 09 GINC-KIMIK2024 CBGUSER 000052684 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 174.13449999999995 0 1 AuxInfo=1/0/N:9,6,14,12,13,10,11,5,4,8,7,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.1/rA:29O1NCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s1s2s3;s5;s6;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s2;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21896.inp" -scrdir="/scratch/" chk=000052684.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000052684 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 16 14 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 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 8 8 9 9 9 10 10 11 11 12 12 13 13 14 7 4 7 21 4 5 6 7 15 16 8 17 18 9 19 20 10 11 22 23 24 12 25 13 26 14 27 14 28 29 1.2095 1.4536 1.3591 1.0106 1.5341 1.5265 1.5052 1.5318 1.0902 1.0957 1.4914 1.0984 1.0992 1.5246 1.0969 1.0957 1.395 1.395 1.0931 1.0938 1.0962 1.3949 1.0867 1.395 1.0868 1.3947 1.086 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 4 4 4 5 5 6 2 2 2 3 3 15 3 3 3 8 8 17 3 3 3 9 9 19 1 1 2 5 5 10 6 6 6 22 22 23 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 21 21 5 6 7 6 7 7 3 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 2 3 3 10 11 11 22 23 24 23 24 24 12 25 25 13 26 26 14 27 27 14 28 28 13 29 29 96.0004 133.7529 130.2444 114.0871 115.3899 86.0129 110.9211 113.6213 114.8692 87.2116 112.7215 111.6435 120.3383 115.8166 107.7207 112.3556 110.6532 110.4908 110.2296 108.2977 104.5012 112.1547 111.1235 110.935 108.0056 107.3139 107.0813 132.3641 136.8631 90.7713 119.9979 120.0072 119.9949 112.446 112.8554 109.0579 109.0043 106.0257 107.0897 120.0021 120.8705 119.1257 119.9986 120.89 119.1093 120.0001 120.0073 119.9924 119.995 120.0026 120.0023 120.0093 120.0002 119.9905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 21 21 21 4 4 21 21 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 5 5 6 6 3 3 17 17 18 18 3 3 3 19 19 19 20 20 20 5 5 11 11 5 5 10 10 8 8 25 25 8 8 26 26 10 10 27 27 11 11 28 28 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 4 4 4 4 4 7 7 7 7 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 15 16 3 15 16 1 3 1 3 2 15 16 2 15 16 2 15 16 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 1 2 1 2 1 2 10 11 10 11 10 11 22 23 24 22 23 24 22 23 24 12 25 12 25 13 26 13 26 14 27 14 27 14 28 14 28 13 29 13 29 12 29 12 29 0.4863 -121.3745 117.2142 179.9609 58.1001 -63.3112 179.9122 -0.4865 0.4094 -179.9893 113.7 -131.4929 0.954 -116.1239 -1.3168 131.1301 -0.4302 114.377 -113.1762 -156.4571 79.8609 -35.3869 71.1878 -52.4942 -167.742 -60.0046 176.3134 61.0657 39.1026 -81.9014 159.09 170.7915 49.7875 -69.2211 -58.6657 -179.6697 61.3216 -179.9713 0.4596 65.4435 -114.1256 -63.7756 116.6552 -89.9723 90.0041 33.9456 -146.0781 147.7071 -32.3165 -72.9164 50.8961 169.7783 49.8685 173.681 -67.4368 165.0086 -71.1789 47.7033 179.9932 -0.4999 0.0168 179.5238 -179.9848 0.5431 -0.0085 -179.4805 -0.0211 179.8891 -179.5366 0.3736 0.0044 -179.8875 179.4858 -0.406 0.017 179.9625 -179.8932 0.0522 -0.0087 -179.9541 179.8832 -0.0623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 6218 LenP2D= 21456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 9.56D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00319 0.00563 0.00666 0.00831 0.01399 0.01528 0.01729 0.02144 0.02155 0.02157 0.02157 0.02158 0.02159 0.02167 0.02385 0.03264 0.03483 0.04415 0.04942 0.05010 0.05172 0.05440 0.05553 0.05637 0.05889 0.07234 0.07947 0.09108 0.09403 0.09989 0.10476 0.12560 0.13536 0.15532 0.15928 0.15996 0.16000 0.16001 0.16005 0.16017 0.16102 0.16249 0.19867 0.21917 0.21998 0.22955 0.23233 0.23928 0.25092 0.26893 0.27835 0.29640 0.29935 0.31530 0.32886 0.33770 0.33929 0.34002 0.34115 0.34191 0.34323 0.34387 0.34508 0.34819 0.35164 0.35265 0.35273 0.35282 0.35431 0.35981 0.36347 0.42207 0.42711 0.45863 0.46063 0.46357 0.46538 0.47312 0.47536 0.97710 RFO step: Lambda=-7.60897157D-08. 1 2 3 0.00249472 0.00000334 0.00000000 0.00000200 0.00000019 0.00000019 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 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 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 2.36589 2.81319 2.63443 1.93117 2.99730 2.94295 2.92523 2.99026 2.08513 2.08763 2.88705 2.09502 2.09774 2.91719 2.09739 2.08945 2.68083 2.68573 2.08980 2.08783 2.08824 2.67185 2.07445 2.66942 2.07161 2.67048 2.07143 2.67362 2.07134 2.07109 1.67191 2.30756 2.30366 1.95147 2.01461 1.48282 1.96439 2.01120 1.99321 1.53324 1.99257 1.98560 2.00850 1.99703 1.92203 2.04497 1.87131 1.88278 1.89313 1.90807 1.85447 2.01265 1.88538 1.88295 1.92023 1.90125 1.85467 2.30349 2.38458 1.59510 2.08649 2.12731 2.06883 1.96132 1.93756 1.92357 1.88341 1.87475 1.88016 2.11322 2.08371 2.08625 2.10158 2.08986 2.09168 2.09392 2.09264 2.09662 2.10484 2.08517 2.09318 2.08397 2.09911 2.10011 -0.01091 -2.04628 2.01051 3.14095 1.10557 -1.12082 -3.13746 0.01093 -0.00609 -3.14089 2.02008 -2.24258 0.00937 -1.98779 0.03273 2.28468 0.00960 2.03012 -2.00112 -3.10204 1.04960 -0.94127 0.88021 -1.25133 3.04099 -1.44716 2.70448 0.71361 0.93663 -1.21918 3.06583 -3.07748 1.04990 -0.94829 -0.74141 -2.89722 1.38778 3.13870 -0.01024 1.18807 -1.96087 -1.12593 2.00831 -2.26666 0.91104 -0.14644 3.03126 1.86865 -1.23684 -1.03087 1.08027 -3.12120 1.10643 -3.06562 -0.98390 3.13298 -1.03907 1.04265 -3.10219 0.03661 0.00451 -3.13988 3.10396 -0.05016 -0.00188 3.12719 -0.00284 3.13959 3.14154 0.00079 -0.00241 3.14025 -3.13146 0.01120 -0.00150 3.14159 3.13925 -0.00085 0.00411 -3.13898 -3.13856 0.00154 -0.00002 0.00001 -0.00004 0.00000 0.00001 -0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00004 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00005 0.00002 0.00000 0.00000 0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 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 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00006 -0.00009 0.00006 0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00003 -0.00003 -0.00003 0.00003 0.00008 -0.00009 -0.00001 -0.00002 0.00002 -0.00008 0.00004 0.00003 0.00008 0.00009 -0.00002 -0.00006 -0.00004 -0.00007 -0.00001 -0.00003 0.00000 0.00004 0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00007 0.00005 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00021 -0.00011 -0.00016 -0.00006 0.00003 -0.00002 0.00021 0.00021 0.00007 0.00007 0.00026 0.00022 0.00024 0.00030 0.00026 0.00027 0.00018 0.00014 0.00015 -0.00055 -0.00060 -0.00055 -0.00056 -0.00060 -0.00056 -0.00053 -0.00058 -0.00054 0.00029 0.00026 0.00031 0.00032 0.00030 0.00034 0.00038 0.00036 0.00040 -0.00020 -0.00020 -0.00022 -0.00022 -0.00025 -0.00025 -0.00330 -0.00327 -0.00317 -0.00314 -0.00330 -0.00327 0.00027 0.00027 0.00028 0.00026 0.00026 0.00026 0.00026 0.00026 0.00027 0.00017 0.00016 0.00015 0.00014 -0.00013 -0.00022 -0.00010 -0.00019 -0.00008 -0.00004 -0.00007 -0.00003 -0.00001 -0.00004 0.00008 0.00005 -0.00003 0.00006 -0.00007 0.00001 0.00008 -0.00001 0.00010 0.00002 -0.00004 0.00004 -0.00008 0.00000 0.00000 -0.00006 -0.00012 -0.00002 0.00001 0.00000 0.00005 0.00001 0.00004 0.00002 -0.00002 0.00000 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00004 -0.00006 0.00003 -0.00003 0.00019 0.00002 -0.00019 0.00012 -0.00002 -0.00005 0.00008 -0.00005 0.00010 0.00003 -0.00009 -0.00001 -0.00006 0.00003 -0.00005 0.00011 -0.00004 0.00012 0.00008 -0.00007 0.00004 -0.00016 -0.00003 0.00007 -0.00007 0.00000 -0.00007 0.00004 0.00001 0.00007 0.00005 -0.00002 0.00005 -0.00011 -0.00005 0.00002 0.00001 -0.00003 -0.00005 0.00007 -0.00002 -0.00002 0.00003 -0.00001 0.00004 -0.00006 0.00002 0.00000 -0.00002 0.00002 0.00022 0.00012 0.00022 -0.00120 -0.00131 -0.00121 -0.00034 -0.00022 0.00109 0.00120 -0.00007 0.00002 0.00001 -0.00021 -0.00012 -0.00013 -0.00020 -0.00011 -0.00012 0.00048 0.00060 0.00066 0.00042 0.00054 0.00060 0.00054 0.00066 0.00072 -0.00055 -0.00075 -0.00072 -0.00061 -0.00081 -0.00078 -0.00066 -0.00086 -0.00083 0.00033 0.00021 0.00034 0.00023 0.00054 0.00042 -0.00094 -0.00047 -0.00107 -0.00060 -0.00108 -0.00061 -0.00038 -0.00024 -0.00027 -0.00016 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-0.00122 -0.00012 -0.00002 0.00116 0.00126 0.00020 0.00024 0.00025 0.00009 0.00014 0.00014 -0.00002 0.00003 0.00003 -0.00007 0.00000 0.00010 -0.00013 -0.00006 0.00004 0.00001 0.00008 0.00018 -0.00026 -0.00048 -0.00042 -0.00028 -0.00051 -0.00044 -0.00027 -0.00050 -0.00043 0.00013 0.00002 0.00012 0.00001 0.00029 0.00017 -0.00424 -0.00374 -0.00424 -0.00374 -0.00438 -0.00388 -0.00011 0.00003 0.00000 0.00010 0.00025 0.00022 0.00001 0.00015 0.00012 0.00051 0.00048 0.00003 0.00000 -0.00048 -0.00056 0.00002 -0.00007 -0.00004 -0.00001 -0.00001 0.00003 -0.00006 0.00004 0.00002 0.00013 -0.00001 -0.00002 -0.00004 -0.00005 0.00006 0.00007 -0.00005 -0.00004 2.36587 2.81322 2.63432 1.93116 2.99736 2.94280 2.92517 2.99026 2.08514 2.08761 2.88711 2.09502 2.09781 2.91719 2.09737 2.08947 2.68084 2.68576 2.08982 2.08784 2.08827 2.67186 2.07446 2.66945 2.07163 2.67049 2.07143 2.67362 2.07135 2.07109 1.67196 2.30748 2.30371 1.95146 2.01476 1.48282 1.96423 2.01140 1.99310 1.53319 1.99263 1.98557 2.00853 1.99710 1.92197 2.04504 1.87134 1.88279 1.89302 1.90815 1.85437 2.01276 1.88543 1.88289 1.92031 1.90111 1.85462 2.30355 2.38450 1.59511 2.08635 2.12740 2.06887 1.96139 1.93763 1.92357 1.88345 1.87463 1.88011 2.11323 2.08371 2.08623 2.10150 2.08994 2.09168 2.09390 2.09268 2.09661 2.10490 2.08509 2.09320 2.08396 2.09908 2.10014 -0.01089 -2.04627 2.01057 3.13968 1.10430 -1.12204 -3.13758 0.01091 -0.00493 -3.13963 2.02028 -2.24234 0.00961 -1.98770 0.03287 2.28482 0.00958 2.03015 -2.00108 -3.10211 1.04961 -0.94117 0.88008 -1.25139 3.04102 -1.44715 2.70456 0.71379 0.93637 -1.21966 3.06541 -3.07777 1.04939 -0.94873 -0.74169 -2.89772 1.38735 3.13883 -0.01023 1.18819 -1.96087 -1.12564 2.00849 -2.27090 0.90730 -0.15068 3.02752 1.86427 -1.24072 -1.03098 1.08030 -3.12119 1.10653 -3.06538 -0.98369 3.13298 -1.03892 1.04277 -3.10168 0.03709 0.00454 -3.13987 3.10348 -0.05072 -0.00186 3.12712 -0.00288 3.13959 3.14153 0.00082 -0.00247 3.14030 -3.13144 0.01133 -0.00150 3.14157 3.13921 -0.00090 0.00417 -3.13891 -3.13861 0.00150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000012 0.009528 0.002495 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.618992e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 8 8 9 9 9 10 10 11 11 12 12 13 13 14 7 4 7 21 4 5 6 7 15 16 8 17 18 9 19 20 10 11 22 23 24 12 25 13 26 14 27 14 28 29 1.252 1.4887 1.3941 1.0219 1.5861 1.5573 1.548 1.5824 1.1034 1.1047 1.5278 1.1086 1.1101 1.5437 1.1099 1.1057 1.4186 1.4212 1.1059 1.1048 1.105 1.4139 1.0978 1.4126 1.0962 1.4132 1.0962 1.4148 1.0961 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 7 4 4 4 5 5 6 2 2 2 3 3 15 3 3 3 8 8 17 3 3 3 9 9 19 1 1 2 5 5 10 6 6 6 22 22 23 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 21 21 5 6 7 6 7 7 3 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 2 3 3 10 11 11 22 23 24 23 24 24 12 25 25 13 26 26 14 27 27 14 28 28 13 29 29 95.7936 132.2136 131.9898 111.811 115.4284 84.9595 112.5515 115.2331 114.2028 87.8483 114.1656 113.7665 115.0787 114.4212 110.1242 117.1679 107.2182 107.8752 108.4683 109.3245 106.2535 115.3161 108.0245 107.8853 110.0208 108.9338 106.2648 131.9801 136.6261 91.3924 119.5473 121.8858 118.5355 112.3753 111.0143 110.2127 107.9115 107.4155 107.7252 121.0786 119.3878 119.5334 120.4117 119.74 119.8444 119.9728 119.8995 120.1278 120.5983 119.4715 119.9301 119.4025 120.2702 120.3273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 7 21 21 21 4 4 21 21 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 5 5 6 6 3 3 17 17 18 18 3 3 3 19 19 19 20 20 20 5 5 11 11 5 5 10 10 8 8 25 25 8 8 26 26 10 10 27 27 11 11 28 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 4 4 4 4 4 7 7 7 7 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 15 16 3 15 16 1 3 1 3 2 15 16 2 15 16 2 15 16 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 1 2 1 2 1 2 10 11 10 11 10 11 22 23 24 22 23 24 22 23 24 12 25 12 25 13 26 13 26 14 27 14 27 14 28 14 28 13 29 13 29 12 29 12 -0.6249 -117.2432 115.1939 179.963 63.3447 -64.2182 -179.763 0.6261 -0.3489 -179.9597 115.7421 -128.4904 0.5368 -113.8922 1.8754 130.9025 0.5498 116.3174 -114.6555 -177.7339 60.1378 -53.9307 50.4325 -71.6959 174.2357 -82.9163 154.9553 40.8868 53.6648 -69.8536 175.6589 -176.3269 60.1547 -54.3328 -42.4799 -165.9984 79.5141 179.8343 -0.5869 68.0715 -112.3497 -64.511 115.0678 -129.8699 52.1988 -8.3905 173.6782 107.0657 -70.8656 -59.0644 61.8947 -178.8315 63.3937 -175.6472 -56.3734 179.5063 -59.5345 59.7393 -177.7424 2.0978 0.2582 -179.9016 177.8438 -2.874 -0.1077 179.1746 -0.163 179.8854 179.9971 0.0454 -0.1379 179.9233 -179.4194 0.6418 -0.0858 179.9999 179.8658 -0.0485 0.2352 -179.8505 -179.8263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.13449999999995 AuxInfo=1/0/N:9,6,14,12,13,10,11,5,4,8,7,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.1/rA:29O1NCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s1s2s3;s5;s6;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s2;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.350583 0.000000 2.552049 2.061438 0.000000 3.298885 1.453592 1.534134 0.000000 3.291707 3.166975 1.526508 2.568141 0.000000 3.292003 3.184794 1.505236 2.568967 2.497387 0.000000 1.209467 1.359096 1.531775 2.091197 2.559375 2.559566 0.000000 3.239468 4.071799 2.507282 3.847594 1.491426 3.090668 3.044248 0.000000 3.745069 3.311374 2.514125 2.893746 3.859219 1.524563 3.050617 4.524812 0.000000 4.162468 5.160456 3.334822 4.793613 2.500137 3.297054 4.056893 1.394977 4.752258 0.000000 3.051765 4.315807 3.335223 4.503199 2.500248 4.159953 3.254019 1.394971 5.436230 2.416103 0.000000 4.793609 6.223181 4.559924 6.052096 3.781953 4.465704 4.997126 2.416127 5.811537 1.394898 2.789847 0.000000 3.868524 5.542930 4.560218 5.824798 3.782080 5.135815 4.370518 2.416155 6.382922 2.789814 1.394983 2.415995 0.000000 4.668727 6.385376 5.062452 6.488497 4.281215 5.262434 5.127494 2.789789 6.545976 2.415875 2.416057 1.394713 1.394908 0.000000 4.049554 2.127337 2.287266 1.090171 3.449188 2.762276 2.884552 4.733990 2.585760 5.508292 5.503197 6.793092 6.788973 7.349689 0.000000 4.011177 2.118561 2.240121 1.095682 2.665669 3.412414 2.849976 4.076201 3.913580 5.122978 4.674769 6.411799 6.059748 6.807882 1.765259 0.000000 4.318515 3.948065 2.172416 2.993799 1.098366 2.698692 3.506277 2.136266 4.085304 2.655930 3.344637 4.020696 4.505454 4.773608 3.655619 2.942201 0.000000 3.568630 3.139094 2.171030 2.666253 1.099248 3.444304 2.829768 2.112373 4.654046 3.331898 2.615266 4.485216 3.981970 4.742752 3.666740 2.376896 1.737644 0.000000 4.310095 3.978410 2.158471 3.018834 2.679044 1.096909 3.506829 3.384484 2.135733 3.351258 4.652989 4.604649 5.623319 5.603193 3.072926 3.637890 2.413104 3.648762 0.000000 3.180775 3.810127 2.155209 3.484785 2.829770 1.095707 2.840765 2.856150 2.125830 2.758271 3.849332 3.703982 4.574705 4.514119 3.794768 4.317737 3.136794 3.859492 1.763475 0.000000 2.829632 1.010605 3.071721 2.272892 4.111557 4.135623 2.154803 4.964135 4.044356 6.101801 5.026094 7.102164 6.202473 7.145502 2.718720 2.727352 4.905488 3.935857 4.944481 4.732235 0.000000 4.472991 3.441323 2.904262 2.751804 4.223969 2.189043 3.583441 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13243 0.85923 0.97255 0.82965 1.16791 1.18546 1.06095 0.33865 0.36386 0.27458 1.15921 0.83099 0.83783 0.67473 1.03067 1.02707 1.06210 0.21266 0.23153 0.27543 1.17429 0.81381 0.73819 0.47299 0.85640 0.90050 0.86681 -0.06938 -0.04858 -0.06244 1.17427 0.81415 0.73704 0.64377 0.93903 0.81640 0.90245 0.16987 0.12051 0.16689 1.17420 0.81404 0.72163 0.72418 0.87903 0.94053 0.88958 0.08611 0.32986 0.16107 1.17421 0.81418 0.72529 0.62453 0.90585 0.87932 0.91171 0.13079 0.13386 0.17537 1.17448 0.81392 0.79086 0.22072 0.82829 0.87200 0.82583 0.11669 0.17196 0.13474 1.17433 0.81392 0.75779 0.34496 0.88027 0.93138 0.80347 -0.05878 -0.25693 0.08661 1.17419 0.81429 0.72300 0.69729 0.88732 0.93123 0.91158 0.15641 0.23273 0.19169 1.17434 0.81401 0.75239 0.52748 0.89781 0.93462 0.80696 0.08982 0.19417 0.21675 1.17436 0.81399 0.75595 0.52513 0.89697 0.93554 0.79990 0.10091 0.16267 0.20681 1.17437 0.81410 0.75480 0.50796 0.89457 0.93717 0.79576 0.08288 0.08149 0.21070 1.17438 0.81410 0.75625 0.50853 0.89378 0.94064 0.79197 0.06767 0.10448 0.19453 1.17438 0.81414 0.75511 0.51907 0.90611 0.92038 0.80043 0.16641 -0.03663 0.22318 0.52185 0.23885 0.52093 0.23950 0.51661 0.25200 0.51759 0.26664 0.51828 0.27896 0.51682 0.22292 0.49389 0.20486 0.51839 0.27575 0.51525 0.24308 0.51501 0.26033 0.52243 0.24175 0.52090 0.24307 0.52161 0.25182 0.52115 0.25023 0.52098 0.24921 2.6088 1.2070 2.5082 3.8149 -71.6898 -78.2473 -87.6456 -2.1774 5.8538 -4.0988 7.5045 0.9469 -8.4514 -2.1774 5.8538 -4.0988 2.9251 -14.5267 7.2517 -4.8618 -22.1829 -12.1357 -0.1610 2.0105 5.4815 -1.6747 -2390.9856 -739.4890 -446.5057 -85.6899 84.5286 -50.6636 5.0631 1.8458 3.6169 -487.3246 -514.7613 -212.6080 7.8344 6.8514 -4.5059 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:9,6,14,12,13,10,11,5,4,8,7,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.1/rA:29O1NCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s1s2s3;s5;s6;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s2;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.417797 0.000000 2.636554 2.134147 0.000000 3.389600 1.488678 1.586104 0.000000 3.432416 3.258695 1.557342 2.603182 0.000000 3.386186 3.266435 1.547967 2.649605 2.582750 0.000000 1.251974 1.394082 1.582376 2.139770 2.651471 2.628406 0.000000 3.796324 4.451834 2.632888 4.013156 1.527762 3.087093 3.463866 0.000000 3.642488 3.430263 2.612070 3.158717 3.986432 1.543712 3.036595 4.536576 0.000000 5.203032 5.723707 3.777490 5.052494 2.546405 3.939426 4.828559 1.418631 5.445739 0.000000 3.276238 4.694419 3.203733 4.681239 2.578337 3.571796 3.441067 1.421227 4.754430 2.441042 0.000000 6.003344 6.908323 4.983341 6.366493 3.856184 4.967737 5.863913 2.466249 6.378146 1.413880 2.827675 0.000000 4.432655 6.078156 4.557738 6.071302 3.871479 4.674864 4.780811 2.459240 5.792830 2.814121 1.412595 2.441693 0.000000 5.688980 7.063099 5.305321 6.802947 4.379162 5.282517 5.848798 2.852211 6.534119 2.447952 2.455959 1.413159 1.414817 0.000000 4.130168 2.185989 2.284041 1.103404 3.437667 2.747811 2.923435 4.778107 2.871858 5.696203 5.487336 7.005621 6.832143 7.502441 0.000000 4.108952 2.182233 2.277062 1.104725 2.658156 3.484019 2.905813 4.182643 4.199348 5.083964 5.030834 6.460684 6.414872 7.034233 1.810165 0.000000 4.454575 3.854003 2.162529 2.803870 1.108636 2.891464 3.531398 2.153187 4.326822 2.590368 3.464070 4.002900 4.611644 4.834060 3.427076 2.612553 0.000000 3.447332 3.154599 2.172291 2.764010 1.110074 3.517689 2.738065 2.165352 4.773259 3.179880 2.953869 4.411732 4.246967 4.845737 3.778359 2.529765 1.774890 0.000000 4.426571 3.958348 2.165939 2.956664 2.804470 1.109892 3.550384 3.354392 2.188168 3.853793 4.163136 4.943850 5.182513 5.523904 2.847202 3.578015 2.671593 3.822606 0.000000 3.416137 3.987441 2.161030 3.572497 2.754123 1.105691 3.011670 2.663452 2.171008 3.448610 2.887309 4.238241 3.787626 4.385555 3.822056 4.337180 3.215984 3.736829 1.772521 0.000000 2.920185 1.021930 3.156074 2.303226 4.215387 4.225512 2.212236 5.404632 4.165998 6.696170 5.557612 7.867907 6.920507 7.969121 2.793543 2.792231 4.791616 3.960353 4.914693 4.949284 0.000000 4.101082 3.218759 2.903737 2.851721 4.364303 2.214891 3.296647 5.205043 1.105876 6.120016 5.569321 7.182079 6.713396 7.447711 2.236213 3.872636 4.568423 5.034873 2.583701 3.110787 3.809267 0.000000 3.009133 3.303617 2.903713 3.515338 4.316812 2.197027 2.738856 4.756181 1.104835 5.830649 4.660602 6.665869 5.664486 6.597892 3.427532 4.604756 4.888457 4.964168 3.110929 2.519452 3.913848 1.787499 0.000000 4.574122 4.534214 3.553844 4.171479 4.768130 2.186997 4.087286 5.110929 1.105047 5.828155 5.311368 6.622872 6.166711 6.779006 3.767219 5.164340 5.002747 5.663440 2.506081 2.508794 5.251344 1.782022 1.784712 0.000000 5.857304 5.956804 4.008034 5.045117 2.736520 4.167903 5.276003 2.178527 5.698002 1.097754 3.436876 2.175837 3.911865 3.439504 5.589650 4.921797 2.313096 3.368727 3.806184 3.905157 6.929097 6.231080 6.251273 6.058829 0.000000 2.287102 4.053208 2.990251 4.364718 2.794033 3.524722 2.724940 2.183438 4.456596 3.437384 1.096247 3.923854 2.176798 3.446208 5.205933 4.829453 3.846710 2.989088 4.343790 2.978955 4.819017 5.227377 4.143957 5.136178 4.346710 0.000000 7.080533 7.869430 5.893824 7.209913 4.724136 5.793009 6.884064 3.455208 7.207270 2.178468 3.923807 1.096153 3.438007 2.180273 7.788087 7.234247 4.672238 5.280559 5.607716 5.096091 8.841274 7.987166 7.583314 7.361348 2.501411 5.019992 0.000000 4.580258 6.540425 5.247510 6.744437 4.748785 5.343572 5.186176 3.447909 6.268103 3.910210 2.172655 3.436369 1.096107 2.179603 7.511636 7.164372 5.584830 5.037041 5.980928 4.421040 7.298935 7.227444 5.962476 6.620071 5.007959 2.497439 4.346478 0.000000 6.601267 8.109266 6.373720 7.886750 5.475047 6.268709 6.860126 3.948180 7.451335 3.442984 3.448926 2.181648 2.183752 1.095972 8.571574 8.130045 5.907445 5.918214 6.500096 5.313009 9.000052 8.408497 7.476121 7.609859 4.346126 4.350365 2.515807 2.515114 0.000000 1.3056457 0.4128944 0.3931316 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= 169 169 169 169 169 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 6166 LenP2D= 21128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 9.56D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 169 169 169 169 169 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -595.120482896580 -595.115641016045 0.004841880535 -595.315514834574 -0.199873818530 -595.244468456438 0.071046378136 -595.407172278384 -0.162703821946 -595.426480283299 -0.019308004914 -595.426905300395 -0.000425017097 -595.427054842577 -0.000149542182 -595.427082857746 -0.000028015169 -595.427084388841 -0.000001531095 -595.427018029645 0.000066359197 -595.427018296111 -0.000000266466 -595.427018270435 0.000000025675 -595.427018366440 -0.000000096005 -595.427018375524 -0.000000009084 -595.427018375965 -0.000000000440 -595.427018376010 -0.000000000045 -595.427018376010 -0.000000000001 -595.427018376 18 5.935658354164e+02 -3.175079740484e+03 1.091781459955e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.02637370e+00 4.74885344e-01 9.86783824e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.035183762 -0.025933679 -0.047540510 0.023793449 -0.026179915 -0.003349172 -0.013598696 0.021147397 0.013435805 0.021243688 -0.006522819 0.024550966 -0.001051475 -0.006803969 0.014914185 0.007816545 0.009311281 -0.013989498 0.009206499 0.015470422 0.017854346 0.005489053 0.002957604 0.007427963 0.002854710 0.012261188 -0.009308167 -0.004309048 0.008693842 -0.001798291 -0.004479209 -0.009243143 0.000674489 -0.005420694 0.009819793 -0.003433923 -0.003169287 -0.009969190 -0.001305793 -0.011679492 -0.000767524 -0.006355645 0.002450933 0.009459203 -0.002154528 -0.003029080 0.001844424 0.008373400 0.003303978 0.007368958 0.000516015 0.003616931 -0.006522808 0.001797066 -0.002805079 0.004108214 0.006539938 -0.007460247 -0.002269138 -0.000374647 0.007924736 -0.007038435 0.000491112 0.006373451 -0.000493265 0.003684537 0.000995357 -0.005922125 -0.003326001 0.000769506 0.004662349 -0.005396977 0.003888328 0.005171876 0.002743615 0.004747658 -0.003880212 0.001668976 -0.003637110 0.005704616 -0.001786301 -0.002512086 -0.005977087 -0.001432856 -0.006139560 -0.000457857 -0.003120106 0.047540510 0.010985406 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -595.448131277837 -595.448688558833 -0.000557280996 -595.448689809260 -0.000001250427 -595.448690767001 -0.000000957741 -595.448625742238 0.000065024763 -595.448625382925 0.000000359313 -595.448625997287 -0.000000614362 -595.448626102035 -0.000000104748 -595.448626120350 -0.000000018315 -595.448626120708 -0.000000000359 -595.448626120740 -0.000000000032 -595.448626120765 -0.000000000024 -595.448626121 12 5.923868801187e+02 -3.117406477392e+03 1.063602880595e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.742984 -14.028977 -9.999666 -9.945539 -9.930584 -9.909770 -9.908657 -9.900388 -9.899044 -9.898912 -9.898760 -9.897176 -9.889504 -9.883968 -0.951855 -0.875967 -0.771764 -0.733531 -0.688223 -0.665240 -0.656305 -0.615414 -0.598432 -0.566450 -0.537783 -0.523148 -0.475148 -0.456892 -0.442524 -0.430492 -0.416782 -0.399846 -0.396240 -0.385939 -0.376934 -0.365015 -0.359644 -0.354179 -0.339497 -0.330123 -0.324678 -0.314221 -0.307770 -0.295482 -0.293267 -0.285327 -0.280441 -0.224289 -0.218322 -0.211910 -0.207298 -0.032667 -0.030441 -0.021668 0.041563 0.072461 0.087438 0.093355 0.098759 0.108349 0.114764 0.117714 0.126141 0.136169 0.140421 0.141975 0.149694 0.150972 0.160810 0.169106 0.177003 0.183307 0.184116 0.191444 0.200835 0.222952 0.227952 0.236141 0.241554 0.244864 0.253232 0.272820 0.279232 0.283327 0.294011 0.296100 0.307144 0.314544 0.325825 0.337985 0.345832 0.349521 0.362201 0.371856 0.375336 0.382997 0.390787 0.401199 0.407887 0.412770 0.420476 0.426187 0.436997 0.442380 0.448363 0.474717 0.482253 0.495019 0.506722 0.518338 0.539836 0.545186 0.564574 0.577558 0.600879 0.617900 0.633860 0.640733 0.662331 0.671565 0.679832 0.716264 0.736270 0.751685 0.806217 0.817209 0.839140 0.863219 0.891714 0.908273 0.920338 0.923162 0.933159 0.971410 0.988456 1.020631 1.027129 1.034906 1.074193 1.083194 1.101601 1.133647 1.142037 1.149390 1.161081 1.180642 1.202147 1.215408 1.253167 1.306609 1.348456 1.396728 1.441376 1.496731 1.502025 1.739202 22.331009 22.448688 22.519761 22.557294 22.566910 22.599464 22.635581 22.658563 22.673585 22.694100 22.704788 22.790520 31.481950 41.563605 29.117175 22.045168 15.956666 15.958106 15.957740 15.955807 15.956207 15.955877 15.957699 15.954836 15.956278 15.955774 15.953972 15.957160 2.488668 1.995376 1.471137 1.478331 1.479273 1.600825 1.525529 1.575539 1.540532 1.377533 1.427340 1.468345 1.430271 1.023206 1.171646 1.382373 1.446427 1.209659 1.252946 1.286037 1.336590 1.273186 1.178383 1.554643 1.289052 1.477887 1.415817 1.213928 1.236598 1.266097 1.283796 1.412660 1.442493 1.932360 1.142613 1.211212 2.256667 1.423742 1.401810 2.104851 1.409297 1.388456 1.293491 1.222868 1.383704 1.260615 1.209059 1.429016 1.349585 1.148216 1.212527 1.184051 1.179946 1.293598 1.195522 1.169646 1.160033 1.285790 1.106561 1.331395 1.385878 1.004605 1.291252 1.324430 1.015184 1.169795 1.266291 1.945854 1.274458 1.691827 1.510200 1.419767 1.332853 1.594300 2.137303 1.667995 2.144063 1.787136 2.119934 2.107560 1.786119 1.914139 1.982335 1.519191 1.658811 2.160997 1.954355 2.003505 1.933668 1.885579 1.727105 1.706607 1.908832 1.858346 2.189991 2.226251 3.070928 2.022540 1.951848 2.166016 2.121340 2.248340 2.880868 2.085072 2.080313 2.181658 1.989795 2.467084 2.545820 2.530151 2.775745 2.833417 2.393554 2.757044 2.892315 2.898083 2.931875 2.950096 3.014940 2.971134 2.973183 2.811741 2.937274 2.988745 2.767749 2.884539 2.655310 2.710677 2.598555 2.673004 2.710802 2.815603 2.660124 2.753671 3.095247 2.786116 2.715197 2.814611 2.953973 3.543553 3.093466 5.125785 57.408990 57.407971 57.405983 57.408994 57.406193 57.402729 57.402935 57.393525 57.384877 57.393632 57.383420 57.381876 80.074148 105.842939 5.923868801187D+02 PT2288.300S 2017-05-18T09:09:45.000+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 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.185268 -0.342231 0.357408 -0.484401 -0.720218 -0.475101 0.050512 0.522973 -0.719721 -0.408350 -0.372221 -0.253797 -0.246345 -0.242573 0.239301 0.239568 0.231391 0.215765 0.202763 0.260257 0.301245 0.205861 0.241675 0.224659 0.235820 0.236032 0.226568 0.228613 0.229817 0.00000 -9.90977 -9.90866 -9.90039 -9.89904 -9.89891 -9.89876 -9.89718 -9.88950 -9.88397 -0.95186 -0.87597 -0.77176 -0.73353 -0.68822 -0.66524 -0.65631 -0.61541 -0.59843 -0.56645 -0.53778 -0.52315 -0.47515 -0.45689 -0.44252 -0.43049 -0.41678 -0.39985 -0.39624 -0.38594 -0.37693 -0.36502 -0.35964 -0.35418 -0.33950 -0.33012 -0.32468 -0.31422 -0.30777 -0.29548 -0.29327 -0.28533 -0.28044 -0.22429 -0.21832 -0.21191 -0.20730 -0.03267 -0.03044 -0.02167 0.04156 0.07246 0.08744 0.09335 0.09876 0.10835 0.11476 0.11771 0.12614 0.13617 0.14042 0.14197 0.14969 0.15097 0.16081 0.16911 0.17700 0.18331 0.18412 0.19144 0.20083 0.22295 0.22795 0.23614 0.24155 0.24486 0.25323 0.27282 0.27923 0.28333 0.29401 0.29610 0.30714 0.31454 0.32582 0.33799 0.34583 0.34952 0.36220 0.37186 0.37534 0.38300 0.39079 0.40120 0.40789 0.41277 0.42048 0.42619 0.43700 0.44238 0.44836 0.47472 0.48225 0.49502 0.50672 0.51834 0.53984 0.54519 0.56457 0.57756 0.60088 0.61790 0.63386 0.64073 0.66233 0.67157 0.67983 0.71626 0.73627 0.75168 0.80622 0.81721 0.83914 0.86322 0.89171 0.90827 0.92034 0.92316 0.93316 0.97141 0.98846 1.02063 1.02713 1.03491 1.07419 1.08319 1.10160 1.13365 1.14204 1.14939 1.16108 1.18064 1.20215 1.21541 1.25317 1.30661 1.34846 1.39673 1.44138 1.49673 1.50202 1.73920 22.33101 22.44869 22.51976 22.55729 22.56691 22.59946 22.63558 22.65856 22.67358 22.69410 22.70479 22.79052 31.48195 41.56360 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 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 -18.74298 -14.02898 -9.99967 -9.94554 -9.93058 -9.90977 -9.90866 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13251 0.85917 0.97491 0.84777 1.19564 1.13302 1.05273 0.39944 0.31948 0.31959 1.15928 0.83101 0.83437 0.71086 1.02150 0.98715 1.07289 0.22780 0.21349 0.32398 1.17443 0.81386 0.73096 0.55052 0.85042 0.85498 0.84939 -0.03465 0.01411 -0.05302 1.17436 0.81420 0.73544 0.65009 0.89902 0.78887 0.92708 0.15311 0.09755 0.19900 1.17427 0.81408 0.72050 0.72242 0.85729 0.93230 0.88429 0.06763 0.26115 0.17715 1.17428 0.81420 0.72226 0.65867 0.90693 0.88020 0.87526 0.13583 0.16325 0.11543 1.17464 0.81394 0.79214 0.27144 0.80806 0.86971 0.77492 0.10634 0.13541 0.12937 1.17441 0.81398 0.75443 0.40136 0.87985 0.85979 0.83618 -0.09293 -0.11417 -0.00985 1.17423 0.81434 0.72247 0.70406 0.88398 0.92871 0.89621 0.16546 0.22809 0.18001 1.17440 0.81405 0.75136 0.55723 0.90186 0.86393 0.84490 0.10528 0.21203 0.23674 1.17438 0.81398 0.75095 0.58232 0.91974 0.86704 0.83002 0.10381 0.20487 0.14738 1.17442 0.81415 0.75491 0.52149 0.90583 0.86447 0.83343 0.09163 0.14898 0.11626 1.17442 0.81412 0.75495 0.53174 0.89926 0.86137 0.84235 0.01092 0.14930 0.20796 1.17442 0.81417 0.75460 0.53566 0.91553 0.85190 0.83531 0.14470 0.07704 0.14261 0.51509 0.25376 0.51592 0.24707 0.51306 0.27569 0.50978 0.26562 0.51217 0.28801 0.51115 0.24441 0.48777 0.20685 0.51288 0.28209 0.50979 0.24794 0.51029 0.27216 0.51725 0.25768 0.50902 0.19539 0.51655 0.26091 0.51618 0.25720 0.51617 0.25772 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 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.234273 -0.382336 0.249002 -0.438715 -0.611072 -0.446317 0.124023 0.496948 -0.697569 -0.461782 -0.394488 -0.225557 -0.246377 -0.245939 0.231155 0.237007 0.211250 0.224601 0.199818 0.244441 0.305383 0.205036 0.242271 0.217550 0.225069 0.295598 0.222541 0.226619 0.226111 0.00000 8.55326662e-01 9.48811576e-01 9.48145840e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1740 2.4116 2.4099 4.0435 -70.1827 -86.8209 -82.5196 -0.7844 7.7957 -1.1512 9.6584 -6.9799 -2.6785 -0.7844 7.7957 -1.1512 -2.9436 3.3843 -9.9295 -10.3210 -8.7973 1.0496 -5.6963 0.4606 7.8215 -18.2946 -2596.3753 -712.7899 -581.4181 -4.4915 104.9464 117.2907 -34.4726 7.3950 -20.3297 -548.5923 -577.3657 -205.7909 -4.4250 12.8666 48.5952 0 -595.4486261 7.486E-9 2.324E-5 7.1807693,-5.1893555,-1.9914138,-0.5832177,5.7958792,-0.8558906 C01 [X(C12H15N1O1)] 0.8553267 0.9488116 0.9481458 @ -0.000004264 0.000012153 0.000029265 -0.000098815 -0.000056597 0.000040663 0.000042581 0.000024902 -0.000079938 -0.000002736 0.000003623 0.000020563 -0.000015887 -0.000001611 0.000019558 -0.000015625 -0.000027250 0.000073116 0.000037258 -0.000021159 0.000010549 0.000002436 0.000047763 -0.000023539 -0.000015373 -0.000025962 0.000005957 0.000012669 0.000001580 0.000001408 0.000011966 -0.000044579 0.000000724 -0.000016366 0.000013706 -0.000004543 -0.000002171 0.000016225 -0.000000938 -0.000001138 0.000003930 -0.000010593 0.000003882 -0.000001100 0.000020752 0.000001599 0.000002626 0.000004963 -0.000004943 0.000004303 -0.000010492 0.000009295 0.000001056 0.000018729 -0.000011215 -0.000004100 -0.000007675 -0.000000943 -0.000011147 -0.000018129 0.000029417 0.000029251 -0.000030040 0.000012515 0.000004300 -0.000001936 0.000002565 -0.000005316 -0.000002954 0.000015294 0.000002137 -0.000004046 -0.000001735 0.000006771 -0.000007048 0.000007465 0.000019413 -0.000021070 -0.000001550 0.000005119 -0.000014523 0.000004759 -0.000006020 -0.000001339 -0.000000939 0.000005982 -0.000007445 174.13449999999995 AuxInfo=1/0/N:9,6,14,12,13,10,11,5,4,8,7,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.1/rA:29O1NCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s1s2s3;s5;s6;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s2;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000052684 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:9,6,14,12,13,10,11,5,4,8,7,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.1/rA:29O1NCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s1s2s3;s5;s6;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s2;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22607.inp" -scrdir="/scratch/" chk=000052684-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000052684 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 16 14 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 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000465 0.000094 0.096780 0.032157 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.815187e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 865.9680938028 170 396 170 51 51 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 29 29 29 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 0 174.13449999999995 AuxInfo=1/0/N:9,6,14,12,13,10,11,5,4,8,7,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.1/rA:29O1NCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s1s2s3;s5;s6;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s2;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.417797 0.000000 2.636554 2.134147 0.000000 3.389600 1.488678 1.586104 0.000000 3.432416 3.258695 1.557343 2.603182 0.000000 3.386186 3.266435 1.547968 2.649605 2.582751 0.000000 1.251974 1.394081 1.582376 2.139770 2.651471 2.628407 0.000000 3.796324 4.451833 2.632888 4.013156 1.527762 3.087093 3.463866 0.000000 3.642488 3.430262 2.612070 3.158717 3.986432 1.543712 3.036595 4.536575 0.000000 5.203032 5.723707 3.777490 5.052494 2.546404 3.939426 4.828559 1.418631 5.445738 0.000000 3.276238 4.694419 3.203733 4.681240 2.578337 3.571796 3.441067 1.421227 4.754430 2.441042 0.000000 6.003344 6.908323 4.983341 6.366493 3.856184 4.967737 5.863913 2.466250 6.378146 1.413880 2.827675 0.000000 4.432656 6.078156 4.557739 6.071303 3.871480 4.674864 4.780812 2.459240 5.792830 2.814121 1.412596 2.441693 0.000000 5.688980 7.063099 5.305321 6.802947 4.379162 5.282517 5.848798 2.852211 6.534118 2.447952 2.455959 1.413160 1.414816 0.000000 4.130168 2.185989 2.284041 1.103404 3.437667 2.747811 2.923434 4.778107 2.871858 5.696203 5.487336 7.005621 6.832144 7.502441 0.000000 4.108952 2.182233 2.277062 1.104724 2.658156 3.484018 2.905812 4.182643 4.199348 5.083964 5.030833 6.460684 6.414873 7.034233 1.810165 0.000000 4.454574 3.854003 2.162529 2.803870 1.108636 2.891464 3.531398 2.153187 4.326821 2.590368 3.464070 4.002901 4.611644 4.834060 3.427076 2.612552 0.000000 3.447331 3.154599 2.172290 2.764009 1.110074 3.517689 2.738065 2.165352 4.773258 3.179880 2.953869 4.411732 4.246967 4.845737 3.778359 2.529765 1.774890 0.000000 4.426571 3.958347 2.165939 2.956664 2.804470 1.109892 3.550384 3.354391 2.188169 3.853792 4.163136 4.943849 5.182513 5.523904 2.847202 3.578014 2.671593 3.822605 0.000000 3.416137 3.987441 2.161030 3.572496 2.754123 1.105691 3.011670 2.663451 2.171007 3.448609 2.887308 4.238241 3.787626 4.385555 3.822056 4.337179 3.215983 3.736828 1.772521 0.000000 2.920185 1.021931 3.156075 2.303227 4.215387 4.225513 2.212236 5.404633 4.165999 6.696170 5.557613 7.867908 6.920509 7.969121 2.793544 2.792231 4.791616 3.960353 4.914693 4.949284 0.000000 4.101082 3.218759 2.903737 2.851721 4.364304 2.214891 3.296647 5.205043 1.105877 6.120016 5.569321 7.182079 6.713397 7.447711 2.236213 3.872635 4.568423 5.034872 2.583702 3.110787 3.809268 0.000000 3.009133 3.303616 2.903713 3.515338 4.316812 2.197026 2.738856 4.756180 1.104835 5.830649 4.660601 6.665869 5.664486 6.597891 3.427532 4.604755 4.888456 4.964167 3.110929 2.519452 3.913848 1.787499 0.000000 4.574122 4.534214 3.553845 4.171479 4.768131 2.186998 4.087286 5.110928 1.105047 5.828155 5.311368 6.622872 6.166712 6.779006 3.767219 5.164339 5.002748 5.663440 2.506082 2.508795 5.251345 1.782022 1.784712 0.000000 5.857303 5.956804 4.008034 5.045117 2.736520 4.167903 5.276003 2.178526 5.698001 1.097753 3.436875 2.175837 3.911864 3.439504 5.589650 4.921797 2.313096 3.368727 3.806183 3.905157 6.929098 6.231080 6.251272 6.058829 0.000000 2.287102 4.053208 2.990251 4.364718 2.794033 3.524722 2.724940 2.183438 4.456596 3.437384 1.096247 3.923854 2.176798 3.446207 5.205934 4.829453 3.846710 2.989088 4.343789 2.978955 4.819017 5.227377 4.143956 5.136178 4.346709 0.000000 7.080533 7.869430 5.893823 7.209913 4.724136 5.793009 6.884064 3.455208 7.207269 2.178468 3.923807 1.096152 3.438006 2.180272 7.788087 7.234247 4.672238 5.280559 5.607715 5.096091 8.841274 7.987166 7.583314 7.361348 2.501411 5.019991 0.000000 4.580258 6.540426 5.247510 6.744438 4.748786 5.343572 5.186176 3.447910 6.268103 3.910210 2.172655 3.436370 1.096107 2.179603 7.511637 7.164372 5.584831 5.037041 5.980927 4.421040 7.298936 7.227444 5.962476 6.620071 5.007959 2.497439 4.346478 0.000000 6.601267 8.109266 6.373720 7.886750 5.475047 6.268709 6.860126 3.948180 7.451334 3.442984 3.448926 2.181648 2.183752 1.095972 8.571574 8.130045 5.907445 5.918214 6.500095 5.313008 9.000053 8.408497 7.476121 7.609859 4.346126 4.350365 2.515807 2.515114 0.000000 C12H15NO 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 0 174.13449999999995 AuxInfo=1/0/N:9,6,14,12,13,10,11,5,4,8,7,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.1/rA:29O1NCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s1s2s3;s5;s6;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s2;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3056457 0.4128944 0.3931316 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= 6555 NPrTT= 33235 LenC2= 6166 LenP2D= 21128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 9.56D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 169 169 169 169 169 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -595.168073782088 -595.128375339602 0.039698442486 -595.328278143311 -0.199902803709 -595.290673807649 0.037604335663 -595.414136065165 -0.123462257516 -595.447955411549 -0.033819346384 -595.448469193020 -0.000513781471 -595.448551146122 -0.000081953103 -595.448554758329 -0.000003612206 -595.448556384772 -0.000001626443 -595.448656975923 -0.000100591151 -595.448657239859 -0.000000263936 -595.448657113616 0.000000126244 -595.448657305699 -0.000000192083 -595.448657313694 -0.000000007995 -595.448657314049 -0.000000000356 -595.448657314114 -0.000000000065 -595.448657314121 -0.000000000007 -595.448657314 18 5.923866728317e+02 -3.117406308853e+03 1.063602884905e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248032. IVT= 107632 IEndB= 107632 NGot= 939524096 MDV= 833776085 LenX= 833776085 LenY= 833746744 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108148936. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.74D-15 1.11D-09 XBig12= 2.38D+02 7.20D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.74D-15 1.11D-09 XBig12= 6.63D+01 2.08D+00. 87 vectors produced by pass 2 Test12= 6.74D-15 1.11D-09 XBig12= 4.27D-01 6.43D-02. 87 vectors produced by pass 3 Test12= 6.74D-15 1.11D-09 XBig12= 1.61D-04 1.01D-03. 48 vectors produced by pass 4 Test12= 6.74D-15 1.11D-09 XBig12= 2.88D-08 2.07D-05. 3 vectors produced by pass 5 Test12= 6.74D-15 1.11D-09 XBig12= 2.55D-12 1.08D-07. 2 vectors produced by pass 6 Test12= 6.74D-15 1.11D-09 XBig12= 8.62D-16 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 401 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.024 -2.021 129.672 -16.204 11.940 95.543 273.705 -8.379 271.951 -45.089 41.184 155.048 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1507.800S 2017-05-18T09:16:17.000+02:00 -18.74298 -14.02897 -9.99966 -9.94554 -9.93058 -9.90978 -9.90866 -9.90039 -9.89904 -9.89892 -9.89876 -9.89719 -9.88951 -9.88398 -0.95185 -0.87596 -0.77177 -0.73353 -0.68823 -0.66524 -0.65631 -0.61542 -0.59843 -0.56645 -0.53779 -0.52315 -0.47515 -0.45690 -0.44252 -0.43049 -0.41678 -0.39985 -0.39625 -0.38594 -0.37694 -0.36501 -0.35965 -0.35418 -0.33950 -0.33012 -0.32468 -0.31422 -0.30777 -0.29548 -0.29326 -0.28533 -0.28044 -0.22428 -0.21832 -0.21191 -0.20729 -0.03267 -0.03045 -0.02166 0.04157 0.07247 0.08744 0.09335 0.09876 0.10835 0.11475 0.11772 0.12613 0.13617 0.14042 0.14197 0.14968 0.15097 0.16081 0.16910 0.17701 0.18331 0.18411 0.19144 0.20084 0.22292 0.22794 0.23614 0.24155 0.24486 0.25322 0.27282 0.27922 0.28332 0.29402 0.29610 0.30713 0.31454 0.32583 0.33799 0.34582 0.34951 0.36221 0.37187 0.37535 0.38300 0.39079 0.40116 0.40789 0.41277 0.42047 0.42619 0.43701 0.44237 0.44838 0.47472 0.48225 0.49502 0.50674 0.51834 0.53985 0.54516 0.56459 0.57759 0.60088 0.61789 0.63386 0.64074 0.66236 0.67150 0.67988 0.71626 0.73627 0.75165 0.80621 0.81722 0.83917 0.86320 0.89171 0.90827 0.92034 0.92315 0.93316 0.97142 0.98845 1.02063 1.02712 1.03490 1.07420 1.08321 1.10160 1.13363 1.14204 1.14939 1.16108 1.18063 1.20215 1.21541 1.25318 1.30660 1.34846 1.39672 1.44137 1.49672 1.50204 1.73922 22.33100 22.44869 22.51976 22.55729 22.56691 22.59946 22.63558 22.65856 22.67358 22.69410 22.70478 22.79052 31.48196 41.56361 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 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.234314 -0.382347 0.249138 -0.438784 -0.611379 -0.446055 0.124068 0.497039 -0.697784 -0.461727 -0.394606 -0.225567 -0.246392 -0.245915 0.231174 0.237012 0.211288 0.224643 0.199769 0.244422 0.305383 0.205092 0.242313 0.217575 0.225068 0.295606 0.222559 0.226614 0.226106 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 O N C C C C C C C C C C C C -0.234314 -0.076964 0.249138 0.029402 -0.175448 -0.001864 0.124068 0.497039 -0.032805 -0.236660 -0.099000 -0.003008 -0.019777 -0.019809 0.00000 7.39892218e-01 -1.34696565e+00 -4.11383933e-01 1.66023752e+02 -2.02144237e+00 1.29672261e+02 -1.62042274e+01 1.19400441e+01 9.55430217e+01 -12.0720 -1.7579 -0.0007 -0.0005 0.0007 10.6362 35.8654 62.2089 89.9362 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.7009 62.1724 89.9298 108.4488 124.6509 150.4060 192.4671 218.1731 252.9690 286.1949 308.3274 335.1247 406.4585 422.1450 464.9432 501.0014 554.7863 582.3541 617.1888 668.4937 699.2049 708.2204 722.8463 760.8928 779.9308 805.6025 846.9566 862.3688 916.1243 927.1002 952.9109 976.1900 983.2082 989.8172 992.9846 1005.3115 1030.1221 1056.8162 1084.0959 1112.5873 1119.9207 1133.1725 1161.0010 1171.1430 1173.0843 1199.2247 1215.0379 1232.4944 1258.2570 1292.0037 1318.5989 1327.6703 1345.1984 1348.6844 1381.1344 1396.6547 1440.1703 1459.9701 1461.3675 1477.0312 1484.4100 1488.3521 1496.2479 1591.1423 1614.9733 1716.2234 2960.3252 2972.4170 2981.9950 3003.5680 3013.6863 3040.6890 3068.3248 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1.6690 1.8054 1.4446 1.6389 6.8591 1.3901 2.4587 1.3866 1.3949 1.3708 1.3703 2.8483 1.4161 8.7367 8.9049 16.9050 5.4745 5.5401 5.4305 5.6254 5.8826 5.9701 6.1492 6.1265 6.1637 6.1927 6.2403 6.3118 6.3768 6.4791 8.0176 0.1792 1.3916 1.2632 4.6112 0.3658 0.1092 1.3909 2.8710 0.5283 2.6010 4.8992 2.7115 0.4498 31.6395 0.7889 4.8145 144.1024 1.2763 1.5327 7.1067 2.4059 42.7030 26.0058 28.4890 11.1639 3.5152 3.8501 0.6075 1.8573 2.1701 5.0533 5.9106 0.6171 1.0117 7.9953 3.0861 9.9030 0.4425 10.9145 1.9310 2.0241 78.9891 19.8777 4.6733 9.0090 0.5651 0.9065 11.1270 5.9447 5.4015 1.4486 14.2352 1.1889 1.6086 0.3456 14.7628 7.1985 5.6269 7.8624 14.4646 5.4797 22.8453 13.6797 2.3050 9.0200 341.4485 24.3598 27.8575 30.2072 49.4865 25.7121 3.1955 43.4324 36.5035 34.9505 10.2314 7.2599 16.2729 22.4110 40.6704 16.3532 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.07 -0.02 -0.02 -0.06 0.01 -0.01 0.03 0.00 -0.03 0.02 0.00 -0.06 0.06 0.05 0.05 0.05 0.00 -0.01 -0.04 -0.01 -0.03 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