Gaussian 09 GINC-KIMIK2024 CBGUSER 000102751 EM64L-G09RevD.01 26-Jul-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:8,9,13,11,14,4,6,10,5,7,12,3,2,1/CRV:3.3,4.3,5.3,8.3,10.3,11.3/rA:31ONCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s3;s3;s2;s7;s7;s1s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18826.inp" -scrdir="/scratch/" chk=000102751.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 000102751 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 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 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 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 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 (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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 12 31 5 6 9 4 5 7 8 6 15 16 17 18 19 20 10 11 21 22 23 24 25 26 12 27 13 28 14 14 29 30 1.361 0.9727 1.4638 1.4612 1.4545 1.5501 1.5435 1.5273 1.5469 1.5308 1.0969 1.0962 1.0989 1.0959 1.0948 1.0975 1.3934 1.3934 1.0966 1.0967 1.0955 1.0954 1.0959 1.0953 1.3947 1.0863 1.3948 1.0858 1.3949 1.395 1.0861 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 5 5 6 4 4 4 5 5 7 3 3 3 6 6 15 2 2 2 3 3 17 2 2 2 4 4 19 3 3 10 3 3 3 21 21 22 2 2 2 24 24 25 7 7 12 7 7 13 1 1 10 11 11 14 12 12 13 1 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 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 31 6 9 9 5 7 8 7 8 8 6 15 16 15 16 16 3 17 18 17 18 18 4 19 20 19 20 20 10 11 11 21 22 23 22 23 23 24 25 26 25 26 26 12 27 27 13 28 28 10 14 14 14 29 29 13 30 30 108.9009 105.5835 112.7677 112.7567 100.8858 113.5002 109.7868 114.4574 110.2178 107.8547 106.3002 112.3549 111.9759 107.3313 111.2137 107.6077 102.8215 111.1004 110.9885 110.9972 112.4313 108.4658 105.0498 111.0434 112.1097 111.3289 109.1966 108.1196 119.9125 119.8867 120.2009 111.1608 111.1624 112.2014 107.3452 107.5081 107.2227 110.3638 112.4533 110.3944 108.202 106.95 108.2875 119.9023 121.2988 118.794 119.9048 121.9853 118.0886 120.0149 119.986 119.9991 119.99 120.0234 119.9854 120.0029 120.7226 119.2744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 5 5 8 8 4 4 4 5 5 5 7 7 7 3 3 3 15 15 15 16 16 16 3 3 11 11 3 3 10 10 7 7 27 27 7 7 28 28 1 1 10 10 11 11 29 29 1 1 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 10 14 3 17 18 3 17 18 4 19 20 4 19 20 24 25 26 24 25 26 6 15 16 6 15 16 6 15 16 2 17 18 2 17 18 2 17 18 10 11 10 11 10 11 21 22 23 21 22 23 21 22 23 2 19 20 2 19 20 2 19 20 12 27 12 27 13 28 13 28 1 14 1 14 14 29 14 29 13 30 13 30 12 30 12 30 -179.9866 -0.0154 44.8533 -73.9442 165.2811 168.3966 49.5991 -71.1756 -31.4722 -151.9363 87.0011 -155.0224 84.5134 -36.5491 61.7106 -59.2143 179.7298 -178.818 60.257 -60.7988 19.9192 -97.2007 141.5568 142.8315 25.7117 -95.5309 -96.3884 146.4917 25.2492 -38.8326 80.0371 -158.2625 -161.0786 -42.2089 79.4915 77.1555 -163.9748 -42.2744 -150.021 29.9941 -34.9337 145.0814 88.1167 -91.8682 173.9041 -66.5808 53.4796 63.6385 -176.8464 -56.786 -61.9639 57.5512 177.6116 5.8906 126.166 -114.528 126.3132 -113.4114 5.8946 -116.2321 4.0433 123.3494 -179.9939 -0.8101 -0.0091 179.1747 179.9913 1.7002 0.0065 -178.2846 179.9748 0.0036 0.7706 -179.2006 0.0016 -179.6072 178.3586 -1.2501 -179.9668 -0.0646 0.0044 179.9066 -0.007 -179.9106 179.6019 -0.3017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 7021 NPrTT= 35325 LenC2= 6581 LenP2D= 22440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.83D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00268 0.00305 0.00753 0.00963 0.01562 0.01862 0.02130 0.02157 0.02159 0.02162 0.02163 0.02169 0.02176 0.02188 0.02209 0.02613 0.03535 0.04812 0.05010 0.05051 0.05304 0.05505 0.05639 0.05788 0.05904 0.06483 0.07155 0.07280 0.07380 0.07562 0.08265 0.08542 0.09342 0.10293 0.12711 0.14710 0.15253 0.15708 0.15995 0.16000 0.16000 0.16001 0.16017 0.16035 0.16063 0.16155 0.16756 0.18108 0.20821 0.21393 0.22349 0.22502 0.23774 0.25125 0.26125 0.27061 0.28031 0.29428 0.30331 0.33608 0.33842 0.33980 0.34032 0.34063 0.34086 0.34103 0.34165 0.34176 0.34196 0.34222 0.34242 0.34385 0.35097 0.35239 0.35276 0.35342 0.35959 0.37936 0.42394 0.42623 0.45365 0.46437 0.46693 0.48265 0.52007 0.53353 RFO step: Lambda=-1.00487804D-07. 1 2 0.00102188 0.00000094 0.00000080 0.00000043 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 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 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 2.66266 1.86943 2.79536 2.80778 2.77434 2.98244 2.94220 2.89717 2.94523 2.94205 2.08557 2.08637 2.11980 2.08934 2.08896 2.11724 2.67312 2.68886 2.08945 2.08904 2.08693 2.08793 2.11811 2.08841 2.67013 2.06726 2.66515 2.07008 2.67214 2.67084 2.07082 2.07463 1.93246 1.83844 2.01468 2.00543 1.77538 1.97802 1.91702 1.98918 1.90428 1.89648 1.84575 1.93314 1.92986 1.92690 1.94972 1.87929 1.79797 1.95678 1.92652 1.92165 1.97297 1.88835 1.82716 1.92626 1.94101 1.97708 1.91632 1.87700 2.11389 2.09963 2.06809 1.93454 1.93396 1.90984 1.88116 1.89901 1.90465 1.91942 1.97514 1.91644 1.88592 1.88210 1.88211 2.10353 2.12092 2.05874 2.10628 2.09084 2.08607 2.03156 2.14037 2.11125 2.10744 2.09267 2.08308 2.06976 2.10868 2.10475 3.14123 -0.00076 0.79434 -1.27110 2.90551 3.02610 0.96066 -1.14592 -0.59816 -2.73123 1.47023 -2.83548 1.31464 -0.76708 1.03058 -1.08034 3.09894 -3.10707 1.06520 -1.03872 0.28786 -1.80000 2.40133 2.43074 0.34289 -1.73897 -1.72770 2.46762 0.38576 -0.64930 1.44056 -2.72848 -2.78452 -0.69466 1.41948 1.37561 -2.81772 -0.70358 -2.46817 0.73454 -0.44853 2.75417 1.67884 -1.40164 3.12460 -1.07081 1.03022 1.19246 -3.00295 -0.90193 -0.98585 1.10192 -3.08024 0.17054 2.27008 -1.91452 2.26250 -1.92115 0.17744 -1.93000 0.16953 2.26813 -3.08858 0.05171 -0.00702 3.13327 3.08880 -0.05330 0.00674 -3.13537 -3.13855 0.00343 0.00430 -3.13690 -0.00282 3.13917 3.13928 -0.00191 -3.14056 0.00120 0.00062 -3.14081 -0.00091 3.14051 3.14028 -0.00148 0.00018 0.00001 -0.00002 0.00004 0.00001 0.00000 0.00001 -0.00004 0.00003 -0.00004 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00005 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00005 0.00006 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00017 0.00002 0.00012 0.00019 0.00017 0.00009 0.00005 -0.00004 0.00009 -0.00020 -0.00001 -0.00001 -0.00005 -0.00003 -0.00004 -0.00001 0.00009 -0.00006 -0.00001 -0.00002 0.00000 -0.00003 -0.00003 -0.00002 -0.00010 0.00000 0.00001 -0.00001 0.00000 -0.00007 0.00000 -0.00003 -0.00014 -0.00027 -0.00015 -0.00017 0.00004 0.00024 0.00002 -0.00013 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0.00001 0.00001 0.00006 0.00008 -0.00009 -0.00007 0.00001 0.00002 0.00001 0.00003 -0.00003 -0.00004 -0.00006 -0.00007 0.00002 0.00002 0.00000 0.00000 0.00026 0.00000 -0.00010 0.00002 -0.00002 0.00000 0.00008 -0.00011 0.00007 -0.00008 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 -0.00006 0.00000 -0.00002 -0.00004 -0.00001 -0.00002 0.00000 -0.00006 -0.00002 -0.00004 -0.00002 -0.00002 -0.00001 -0.00003 0.00005 -0.00001 -0.00003 -0.00007 -0.00008 0.00006 0.00003 0.00011 -0.00003 -0.00010 0.00005 0.00006 -0.00008 -0.00004 0.00001 -0.00006 0.00007 0.00007 -0.00005 0.00002 -0.00002 0.00015 0.00000 -0.00007 -0.00008 -0.00002 0.00005 -0.00008 0.00000 0.00005 -0.00001 0.00000 -0.00002 0.00003 -0.00007 0.00001 0.00005 0.00002 0.00002 -0.00003 0.00007 -0.00001 0.00002 -0.00003 -0.00006 0.00000 -0.00007 0.00005 0.00002 0.00002 0.00005 -0.00007 0.00002 -0.00010 0.00008 -0.00004 -0.00003 0.00007 -0.00002 0.00007 -0.00005 -0.00001 0.00001 0.00005 0.00005 0.00006 0.00008 0.00008 0.00008 -0.00058 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-0.00012 -0.00004 0.00007 0.00007 -0.00011 -0.00011 0.00009 0.00011 0.00001 0.00003 -0.00009 -0.00017 -0.00010 -0.00018 0.00002 0.00010 0.00000 0.00008 2.66310 1.86945 2.79538 2.80799 2.77449 2.98253 2.94233 2.89702 2.94539 2.94177 2.08554 2.08634 2.11973 2.08932 2.08891 2.11717 2.67320 2.68878 2.08939 2.08902 2.08690 2.08790 2.11802 2.08837 2.66998 2.06724 2.66514 2.07006 2.67211 2.67082 2.07081 2.07456 1.93225 1.83809 2.01459 2.00530 1.77553 1.97822 1.91694 1.98910 1.90425 1.89633 1.84578 1.93321 1.92968 1.92697 1.94967 1.87935 1.79800 1.95676 1.92653 1.92162 1.97294 1.88837 1.82704 1.92620 1.94082 1.97719 1.91647 1.87711 2.11363 2.09996 2.06801 1.93444 1.93392 1.90974 1.88122 1.89917 1.90469 1.91940 1.97510 1.91637 1.88595 1.88216 1.88217 2.10348 2.12098 2.05873 2.10636 2.09089 2.08594 2.03151 2.14025 2.11143 2.10746 2.09255 2.08317 2.06961 2.10876 2.10482 3.14123 -0.00076 0.79472 -1.27069 2.90588 3.02596 0.96055 -1.14606 -0.59978 -2.73286 1.46862 -2.83661 1.31349 -0.76821 1.03104 -1.07987 3.09941 -3.10729 1.06499 -1.03892 0.28602 -1.80198 2.39934 2.42901 0.34101 -1.74086 -1.72955 2.46564 0.38377 -0.64843 1.44141 -2.72764 -2.78396 -0.69412 1.42002 1.37645 -2.81690 -0.70276 -2.46869 0.73422 -0.44876 2.75415 1.67839 -1.40189 3.12560 -1.06983 1.03115 1.19333 -3.00210 -0.90112 -0.98475 1.10300 -3.07920 0.17270 2.27213 -1.91215 2.26479 -1.91896 0.17995 -1.92762 0.17182 2.27072 -3.08835 0.05212 -0.00698 3.13349 3.08848 -0.05355 0.00662 -3.13541 -3.13849 0.00350 0.00419 -3.13701 -0.00273 3.13928 3.13929 -0.00188 -3.14066 0.00103 0.00052 -3.14099 -0.00089 3.14061 3.14028 -0.00140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000177 0.000018 0.005265 0.001022 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.441191e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 12 31 5 6 9 4 5 7 8 6 15 16 17 18 19 20 10 11 21 22 23 24 25 26 12 27 13 28 14 14 29 30 1.409 0.9893 1.4792 1.4858 1.4681 1.5782 1.5569 1.5331 1.5586 1.5569 1.1036 1.1041 1.1217 1.1056 1.1054 1.1204 1.4146 1.4229 1.1057 1.1055 1.1044 1.1049 1.1209 1.1051 1.413 1.0939 1.4103 1.0954 1.414 1.4133 1.0958 1.0978 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 5 5 6 4 4 4 5 5 7 3 3 3 6 6 15 2 2 2 3 3 17 2 2 2 4 4 19 3 3 10 3 3 3 21 21 22 2 2 2 24 24 25 7 7 12 7 7 13 1 1 10 11 11 14 12 12 13 1 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 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 31 6 9 9 5 7 8 7 8 8 6 15 16 15 16 16 3 17 18 17 18 18 4 19 20 19 20 20 10 11 11 21 22 23 22 23 23 24 25 26 25 26 26 12 27 27 13 28 28 10 14 14 14 29 29 13 30 30 110.7216 105.3346 115.4324 114.9029 101.7215 113.332 109.8372 113.9719 109.1074 108.6605 105.7539 110.7608 110.5727 110.4033 111.7109 107.6752 103.0159 112.1152 110.3812 110.1024 113.0429 108.1943 104.6887 110.3664 111.2117 113.2786 109.7972 107.544 121.117 120.3002 118.4928 110.8409 110.8076 109.426 107.7827 108.8052 109.1284 109.9749 113.1675 109.8042 108.0553 107.8363 107.8369 120.5233 121.5197 117.957 120.6811 119.7962 119.5228 116.4 122.6341 120.9658 120.7475 119.9011 119.3514 118.5883 120.8183 120.5933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 31 31 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 5 5 8 8 4 4 4 5 5 5 7 7 7 3 3 3 15 15 15 16 16 16 3 3 11 11 3 3 10 10 7 7 27 27 7 7 28 28 1 1 10 10 11 11 29 1 1 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 12 12 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 10 14 3 17 18 3 17 18 4 19 20 4 19 20 24 25 26 24 25 26 6 15 16 6 15 16 6 15 16 2 17 18 2 17 18 2 17 18 10 11 10 11 10 11 21 22 23 21 22 23 21 22 23 2 19 20 2 19 20 2 19 20 12 27 12 27 13 28 13 28 1 14 1 14 14 29 14 29 13 30 13 30 12 30 12 179.979 -0.0438 45.5122 -72.8284 166.4732 173.3826 55.042 -65.6564 -34.2723 -156.4881 84.238 -162.4608 75.3233 -43.9505 59.048 -61.8987 177.556 -178.0221 61.0312 -59.5141 16.4933 -103.1321 137.5861 139.2714 19.646 -99.6358 -98.9902 141.3844 22.1026 -37.202 82.5381 -156.3304 -159.5413 -39.8012 81.3303 78.8164 -161.4435 -40.312 -141.4156 42.0859 -25.699 157.8025 96.1902 -80.3083 179.0265 -61.3528 59.027 68.3227 -172.0566 -51.6769 -56.4852 63.1354 -176.4848 9.7715 130.0658 -109.6937 129.6318 -110.0739 10.1667 -110.5807 9.7136 129.9542 -176.9624 2.9627 -0.4021 179.523 176.9752 -3.0541 0.386 -179.6434 -179.8257 0.1966 0.2465 -179.7311 -0.1617 179.8613 179.8676 -0.1094 -179.9409 0.0688 0.0353 -179.955 -0.0521 179.9382 179.925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.13449999999995 AuxInfo=1/0/N:8,9,13,11,14,4,6,10,5,7,12,3,2,1/CRV:3.3,4.3,5.3,8.3,10.3,11.3/rA:31ONCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s3;s3;s2;s7;s7;s1s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.611051 0.000000 4.915741 2.351191 0.000000 6.144639 2.374827 1.550054 0.000000 5.152164 1.463812 1.543548 2.385140 0.000000 7.051013 1.461171 2.465323 1.530760 2.329582 0.000000 3.656321 3.738704 1.527312 2.573592 2.582111 3.755195 0.000000 5.513731 2.999550 1.546854 2.533531 2.534874 3.319605 2.484787 0.000000 7.362452 1.454486 3.692110 3.666243 2.430262 2.427905 4.928798 4.381948 0.000000 2.386752 4.382269 2.529196 3.810621 2.972725 4.743975 1.393414 3.283373 5.346727 0.000000 4.150633 4.737420 2.528868 2.927373 3.794852 4.359024 1.393415 3.318317 5.975190 2.415904 0.000000 1.360974 5.738848 3.813162 4.938412 4.331728 5.987125 2.413418 4.499614 6.658664 1.394734 2.789659 0.000000 3.658464 6.014554 3.813056 4.293852 4.932462 5.687052 2.413533 4.525264 7.173242 2.789760 1.394832 2.416097 0.000000 2.386525 6.435824 4.314112 5.132861 5.148775 6.384710 2.786800 5.009544 7.468056 2.415859 2.415905 1.394873 1.394955 0.000000 6.042969 3.137096 2.213429 1.096915 2.968874 2.132335 2.658513 3.437252 4.222827 3.881158 2.655020 4.801699 3.878456 4.800615 0.000000 6.798069 3.103500 2.208200 1.096233 3.288661 2.181597 3.141815 2.577847 4.441243 4.477433 3.200213 5.533612 4.562351 5.568216 1.769871 0.000000 4.865701 2.123321 2.192184 2.793242 1.098892 2.702798 2.734130 3.483147 2.633430 2.920802 3.854225 4.121092 4.827934 4.936815 2.986134 3.846171 0.000000 4.956694 2.119639 2.207806 3.360074 1.095885 3.297101 3.028912 2.681155 2.795109 3.011321 4.381549 4.359928 5.398214 5.389365 4.008331 4.139577 1.780842 0.000000 8.041438 2.117143 3.260749 2.181921 3.259748 1.094760 4.622255 3.739488 2.902115 5.692442 5.108183 6.943906 6.473676 7.278085 2.841337 2.326732 3.760932 4.105447 0.000000 7.265409 2.132278 3.159322 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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 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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|30 H 1S|2S|31 H 1S|2S 1.13223 0.85950 0.94670 0.88117 1.03274 1.14948 1.30444 0.21981 0.37982 0.51180 1.15938 0.83083 0.83711 0.72390 0.93388 0.90845 1.18715 0.08453 0.03596 0.33943 1.17433 0.81384 0.72487 0.54967 0.86870 0.85593 0.86804 -0.02513 0.00249 -0.03289 1.17425 0.81412 0.72279 0.64327 0.86765 0.90060 0.91559 0.11119 0.18170 0.21163 1.17431 0.81408 0.73205 0.65012 0.79862 0.90907 0.94119 0.04834 0.14168 0.24807 1.17429 0.81414 0.73265 0.60682 0.91753 0.82606 0.91248 0.15829 0.07879 0.20678 1.17439 0.81378 0.75755 0.40153 0.91002 0.92340 0.76193 -0.14653 -0.24997 0.16555 1.17424 0.81418 0.72650 0.70188 0.93979 0.92260 0.85299 0.24800 0.24711 0.13647 1.17423 0.81430 0.73624 0.67625 0.90323 0.89096 0.91329 0.17745 0.17300 0.20023 1.17424 0.81398 0.74355 0.55118 0.90691 0.94389 0.81919 0.10478 0.23023 0.25900 1.17429 0.81401 0.74643 0.54263 0.92041 0.93313 0.80198 0.06254 0.19974 0.24867 1.17438 0.81391 0.77716 0.27333 0.92565 0.82066 0.82069 -0.07295 -0.03018 0.17775 1.17438 0.81406 0.75472 0.51007 0.92585 0.92933 0.76691 0.02425 0.08801 0.23553 1.17427 0.81410 0.74312 0.54056 0.92079 0.91340 0.82967 0.17451 0.08081 0.27016 0.51904 0.24000 0.51974 0.25233 0.51944 0.27780 0.52184 0.25051 0.52272 0.24766 0.52202 0.28580 0.51577 0.26451 0.51533 0.26328 0.51248 0.23343 0.51745 0.25179 0.51831 0.29070 0.51746 0.25510 0.51705 0.22592 0.52227 0.22473 0.52121 0.25111 0.51920 0.26201 0.49371 0.15175 1.0832 0.9149 -1.1947 1.8541 -71.4588 -83.3635 -87.8145 1.0049 -0.0166 -0.1406 9.4201 -2.4845 -6.9356 1.0049 -0.0166 -0.1406 113.6473 16.1942 0.7361 0.7563 -9.7160 -26.6143 5.7491 -1.2542 -0.8088 -0.5774 -2696.9151 -808.4831 -398.2343 -107.1483 -41.3765 29.8424 -11.2832 -2.8349 -3.4541 -639.1510 -628.7870 -202.5261 12.1313 -22.7689 -10.6880 0 0 0 0 0 0 0 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:8,9,13,11,14,4,6,10,5,7,12,3,2,1/CRV:3.3,4.3,5.3,8.3,10.3,11.3/rA:31ONCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s3;s3;s2;s7;s7;s1s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.598272 0.000000 4.963972 2.376897 0.000000 6.179270 2.409270 1.578241 0.000000 5.128821 1.479240 1.556944 2.431732 0.000000 7.017011 1.485813 2.499784 1.556867 2.357598 0.000000 3.709369 3.760053 1.533115 2.599599 2.591161 3.771774 0.000000 5.656211 3.030505 1.558551 2.566975 2.538068 3.388379 2.511687 0.000000 7.363798 1.468119 3.756075 3.756253 2.491742 2.489994 5.005611 4.399614 0.000000 2.398391 4.389113 2.567661 3.828570 2.962520 4.722506 1.414552 3.415515 5.384859 0.000000 4.218505 4.842642 2.564421 3.039520 3.883887 4.490738 1.422885 3.261839 6.166192 2.438425 0.000000 1.409021 5.780766 3.866185 4.986219 4.362515 6.002834 2.455136 4.608056 6.748165 1.412970 2.811180 0.000000 3.743912 6.130539 3.864332 4.411247 5.031850 5.822252 2.462025 4.495566 7.384015 2.817506 1.410336 2.430985 0.000000 2.476639 6.541962 4.390954 5.239467 5.242003 6.485006 2.858973 5.068033 7.651224 2.460086 2.454539 1.414037 1.413347 0.000000 6.012015 3.226004 2.223438 1.103634 3.054258 2.199970 2.636182 3.438063 4.416173 3.828320 2.754238 4.781574 3.977248 4.859363 0.000000 6.890335 3.104747 2.221348 1.104059 3.305912 2.216864 3.187433 2.575890 4.477205 4.538805 3.299451 5.619973 4.679414 5.695213 1.782377 0.000000 4.717721 2.166990 2.209736 2.862970 1.121748 2.742000 2.717683 3.497915 2.769483 2.796034 3.980316 4.068516 4.955409 5.007810 3.107877 3.904375 0.000000 4.994192 2.133011 2.234744 3.411860 1.105630 3.333204 3.064892 2.677371 2.814790 3.074535 4.448624 4.443037 5.481344 5.496210 4.095061 4.149816 1.804228 0.000000 8.068754 2.138422 3.345324 2.237433 3.306930 1.105431 4.692824 3.882648 2.888193 5.735052 5.276181 7.015971 6.646431 7.424349 2.911933 2.408384 3.808358 4.160852 0.000000 7.113808 2.160450 3.176505 2.204694 2.834809 1.120393 4.166295 4.334811 2.675540 4.980042 4.840254 6.166316 6.053926 6.645580 2.328539 3.008333 2.771462 3.865283 1.795531 0.000000 5.184900 3.632324 2.208578 3.539379 2.858043 4.279085 2.736006 1.105688 4.842367 3.210462 3.616390 4.317821 4.626783 4.935041 4.321678 3.661585 3.759167 2.580599 4.849360 5.161347 0.000000 6.035714 3.917625 2.207991 2.825805 3.507073 3.941019 2.789881 1.105471 5.343427 3.877292 3.035010 4.860743 4.221722 5.019532 3.557307 2.457208 4.371011 3.755855 4.301062 4.883052 1.786398 0.000000 6.600462 2.659594 2.189424 2.784933 2.698230 3.151275 3.471783 1.104354 3.923049 4.344244 4.256218 5.617086 5.548878 6.141879 3.832826 2.681730 3.789389 2.791406 3.397312 4.217047 1.797045 1.800490 0.000000 7.323770 2.117637 4.158717 4.509691 2.755066 3.434906 5.343459 4.586188 1.104883 5.511656 6.623205 6.866957 7.783949 7.905596 5.236114 5.205763 3.101465 2.624692 3.842469 3.720666 4.792761 5.623399 4.086921 0.000000 7.240375 2.169440 4.154339 4.073110 2.832541 2.820946 5.182392 5.094940 1.120855 5.434122 6.322450 6.705541 7.440910 7.622890 4.478273 4.947422 2.646386 3.277821 3.373588 2.544612 5.528267 6.017754 4.793202 1.801316 0.000000 8.426862 2.115684 4.487861 4.201216 3.432312 2.750915 5.848050 4.975176 1.105140 6.371852 6.903519 7.747024 8.187549 8.573666 4.898262 4.740193 3.791350 3.788122 2.714911 2.952993 5.527161 5.826633 4.313555 1.786089 1.799027 0.000000 2.569410 4.098901 2.805195 4.173667 2.620928 4.743617 2.194462 3.590580 4.874946 1.093948 3.445188 2.154645 3.910749 3.433294 4.335446 4.977853 2.405091 2.435171 5.771650 4.989149 3.234961 4.301973 4.344515 4.825729 4.913520 5.926008 0.000000 5.313903 4.895376 2.766648 2.737881 4.233039 4.285582 2.184869 3.293910 6.286726 3.434126 1.095437 3.906568 2.170627 3.441379 2.442041 2.675564 4.465001 4.918099 4.888621 4.703943 3.904482 2.812826 4.152264 6.857434 6.516051 6.876757 4.360694 0.000000 4.640545 6.998126 4.738030 5.058971 6.002270 6.532402 3.452746 5.272528 8.289581 3.913332 2.175029 3.424568 1.095830 2.171800 4.532290 5.163559 5.945215 6.506071 7.267745 6.747260 5.476691 4.813747 6.299643 8.752519 8.347835 9.031956 5.006543 2.496412 0.000000 2.747164 7.625082 5.488708 6.303946 6.308134 7.555071 3.956816 6.121844 8.702571 3.456929 3.450516 2.189840 2.186824 1.097846 5.860907 6.733071 6.017288 6.522591 8.495250 7.667417 5.931780 6.019656 7.206351 8.937049 8.627811 9.640387 4.336640 4.347871 2.509244 0.000000 0.989258 7.528432 5.794449 6.941793 6.067635 7.863273 4.436464 6.460127 8.319982 3.240241 4.694431 1.987551 3.934919 2.535542 6.685212 7.606067 5.637208 5.969800 8.910191 7.929312 5.993236 6.730471 7.448723 8.305299 8.167335 9.377166 3.542263 5.774527 4.661612 2.383539 0.000000 1.3478913 0.3884686 0.3382368 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= 172 172 172 172 172 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7021 NPrTT= 35325 LenC2= 6566 LenP2D= 22312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.71D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.331521067083 -596.423429803065 -0.091908735983 -596.603825982268 -0.180396179202 -596.608146357364 -0.004320375096 -596.617145009848 -0.008998652484 -596.617711866918 -0.000566857070 -596.617728120453 -0.000016253536 -596.617731706309 -0.000003585856 -596.617559327204 0.000172379105 -596.617559469215 -0.000000142010 -596.617559546337 -0.000000077122 -596.617559600285 -0.000000053949 -596.617559605484 -0.000000005199 -596.617559605595 -0.000000000111 -596.617559605627 -0.000000000031 -596.617559605644 -0.000000000017 -596.617559606 16 5.944511560609e+02 -3.196926166886e+03 1.101740585447e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 939524096 MDV= 823504644 LenX= 823504644 LenY= 823473927 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.26174624e-01 3.59932359e-01 -4.70050013e-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 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 1 1 0.001384676 -0.032232528 0.005595759 -0.007103182 -0.008721866 0.003971210 0.004604758 0.002294194 0.003407705 0.002423062 0.010797898 -0.005134535 0.003723327 0.001079181 0.011030192 -0.004390644 0.010222279 0.007133678 -0.025371693 -0.003435686 -0.001216637 -0.001216157 0.000157471 0.004599191 -0.008500306 -0.003585123 0.010538980 -0.000295455 -0.012286292 0.003772103 0.005011358 0.015646227 -0.000761544 -0.007477338 0.016254042 -0.000841382 0.004176853 0.005191300 -0.000836854 0.009634124 0.010402622 -0.004269720 0.007031796 0.001765136 -0.001168416 0.001733342 0.003994932 0.003281140 0.007161104 -0.003553222 -0.011728597 -0.000228044 -0.005363788 0.003161079 -0.008006295 0.001768621 0.000412202 -0.002663444 -0.002453529 -0.013039843 0.003522772 -0.004626402 0.002477807 0.004052950 0.005079572 0.000161312 -0.006788497 -0.001591256 -0.002054459 0.000551661 -0.005805869 0.002883023 0.003179970 -0.002932762 -0.014737965 -0.005833899 0.002733985 -0.000551636 -0.002344562 -0.004947953 0.000567598 -0.005783244 0.003144944 -0.000463249 0.003522772 0.005173974 -0.001681598 0.008685157 -0.001322178 -0.001726029 0.015603078 -0.002847923 -0.002780513 0.032232528 0.007401259 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -596.628605453714 -596.628652868595 -0.000047414881 -596.628652254000 0.000000614595 -596.628419215191 0.000233038809 -596.628419520595 -0.000000305404 -596.628419459807 0.000000060788 -596.628419659118 -0.000000199311 -596.628419660285 -0.000000001167 -596.628419660575 -0.000000000290 -596.628419660579 -0.000000000004 -596.628419660598 -0.000000000018 -596.628419661 11 5.935418916282e+02 -3.171787557146e+03 1.089782171191e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 939524096 MDV= 823504644 LenX= 823504644 LenY= 823473927 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= 15225 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.789437 -13.981023 -9.964409 -9.913868 -9.911872 -9.911172 -9.909885 -9.906654 -9.905769 -9.905033 -9.896059 -9.894470 -9.889082 -9.872937 -0.966282 -0.842611 -0.775234 -0.726408 -0.675424 -0.666184 -0.650629 -0.620212 -0.584225 -0.561416 -0.544924 -0.510396 -0.502803 -0.466539 -0.441935 -0.424802 -0.422736 -0.410460 -0.392119 -0.381143 -0.374684 -0.362529 -0.360271 -0.349550 -0.338833 -0.336174 -0.329995 -0.315235 -0.310176 -0.302617 -0.298658 -0.285197 -0.277356 -0.272927 -0.271954 -0.217647 -0.192993 -0.155846 -0.034073 -0.022976 0.034789 0.071267 0.082700 0.094817 0.099369 0.101969 0.118359 0.119953 0.123237 0.131337 0.132596 0.148934 0.155097 0.159868 0.163816 0.165066 0.170609 0.180665 0.189093 0.197235 0.200823 0.210926 0.219154 0.224355 0.227284 0.235267 0.242774 0.257390 0.262920 0.272546 0.276695 0.284337 0.294499 0.298967 0.307563 0.321187 0.327794 0.342696 0.346789 0.352074 0.357022 0.365776 0.372904 0.379003 0.380963 0.396875 0.407365 0.410154 0.418922 0.425168 0.432250 0.444342 0.450474 0.462386 0.473978 0.492452 0.499741 0.512524 0.519729 0.541653 0.545882 0.574860 0.599426 0.608363 0.643936 0.652183 0.666110 0.675307 0.711418 0.719593 0.742721 0.769791 0.823717 0.839015 0.862174 0.871859 0.904216 0.920031 0.930587 0.940901 0.967882 0.978446 0.998382 1.014292 1.019124 1.045383 1.063087 1.074242 1.103615 1.108238 1.129535 1.149146 1.162310 1.170859 1.188699 1.198290 1.202699 1.241902 1.249951 1.288674 1.350352 1.366142 1.456180 1.543375 1.558890 1.725810 22.334873 22.533874 22.540997 22.564337 22.588258 22.626441 22.636261 22.673273 22.682128 22.711689 22.748647 22.793403 31.554551 41.521412 29.117019 22.048799 15.956663 15.958736 15.958436 15.954852 15.957197 15.955711 15.957723 15.954889 15.953179 15.954489 15.956939 15.956050 2.581258 1.669884 1.526063 1.496463 1.556480 1.679785 1.501827 1.440006 1.439872 1.567017 1.528260 1.515533 1.438403 1.265990 1.366584 1.181618 1.069035 1.469873 1.184915 1.100075 1.148453 1.081260 1.193772 1.263003 1.348820 1.205411 1.443906 1.298103 1.394877 1.345568 1.799922 1.342582 1.476597 1.383235 1.350290 1.204996 1.621115 1.649411 1.419410 1.600956 1.474413 1.164447 1.190448 1.537857 1.313242 1.226270 1.165117 1.490415 1.235531 1.176290 1.155268 1.174661 1.473048 1.218997 1.387042 1.572613 1.306154 1.319941 1.226589 1.404941 1.366381 1.261456 1.256247 1.399681 1.337292 1.245980 1.370652 1.113269 1.518182 1.496566 1.471776 1.339588 1.339863 1.506791 1.527555 1.424870 1.649704 1.621931 1.546226 1.478238 1.570874 1.645168 1.934758 1.806419 1.837009 1.887856 2.222055 2.112206 2.042990 1.997288 2.077694 2.536144 1.826603 2.144039 1.972999 1.761857 2.264311 1.966950 2.256679 1.983137 2.018591 2.190547 2.069654 2.499087 2.880585 2.322559 1.932463 2.213033 2.670221 2.586006 2.416472 2.362755 2.414040 2.403440 3.028709 2.977511 2.726015 2.902584 2.920293 3.018748 2.948879 2.825320 3.069958 2.895243 2.812092 2.630854 2.621498 2.930788 2.680187 2.875878 2.697391 2.606329 2.621098 2.591551 2.700954 2.622023 2.652946 2.671800 2.780109 2.795471 3.089914 2.907007 3.037950 3.124285 3.964786 5.037485 57.407306 57.400324 57.403705 57.406283 57.406348 57.399713 57.396755 57.392855 57.392630 57.398828 57.395327 57.382745 80.072162 105.845658 5.935418916282D+02 PT1803.700S 2017-07-26T15:13:24.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 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 H H -0.417684 -0.040617 0.200159 -0.542777 -0.457527 -0.427827 0.488354 -0.763777 -0.659195 -0.546935 -0.443828 0.319596 -0.223097 -0.461386 0.240961 0.227921 0.202765 0.227653 0.229616 0.192180 0.219725 0.221391 0.254086 0.230752 0.190990 0.227434 0.257036 0.252997 0.227686 0.218799 0.354547 0.00000 -9.91117 -9.90989 -9.90665 -9.90577 -9.90503 -9.89606 -9.89447 -9.88908 -9.87294 -0.96628 -0.84261 -0.77523 -0.72641 -0.67542 -0.66618 -0.65063 -0.62021 -0.58423 -0.56142 -0.54492 -0.51040 -0.50280 -0.46654 -0.44194 -0.42480 -0.42274 -0.41046 -0.39212 -0.38114 -0.37468 -0.36253 -0.36027 -0.34955 -0.33883 -0.33617 -0.33000 -0.31523 -0.31018 -0.30262 -0.29866 -0.28520 -0.27736 -0.27293 -0.27195 -0.21765 -0.19299 -0.15585 -0.03407 -0.02298 0.03479 0.07127 0.08270 0.09482 0.09937 0.10197 0.11836 0.11995 0.12324 0.13134 0.13260 0.14893 0.15510 0.15987 0.16382 0.16507 0.17061 0.18067 0.18909 0.19724 0.20082 0.21093 0.21915 0.22436 0.22728 0.23527 0.24277 0.25739 0.26292 0.27255 0.27670 0.28434 0.29450 0.29897 0.30756 0.32119 0.32779 0.34270 0.34679 0.35207 0.35702 0.36578 0.37290 0.37900 0.38096 0.39687 0.40736 0.41015 0.41892 0.42517 0.43225 0.44434 0.45047 0.46239 0.47398 0.49245 0.49974 0.51252 0.51973 0.54165 0.54588 0.57486 0.59943 0.60836 0.64394 0.65218 0.66611 0.67531 0.71142 0.71959 0.74272 0.76979 0.82372 0.83901 0.86217 0.87186 0.90422 0.92003 0.93059 0.94090 0.96788 0.97845 0.99838 1.01429 1.01912 1.04538 1.06309 1.07424 1.10361 1.10824 1.12954 1.14915 1.16231 1.17086 1.18870 1.19829 1.20270 1.24190 1.24995 1.28867 1.35035 1.36614 1.45618 1.54337 1.55889 1.72581 22.33487 22.53387 22.54100 22.56434 22.58826 22.62644 22.63626 22.67327 22.68213 22.71169 22.74865 22.79340 31.55455 41.52141 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78944 -13.98102 -9.96441 -9.91387 -9.91187 -9.91117 -9.90989 -9.90665 -9.90577 -9.90503 -9.89606 -9.89447 -9.88908 -9.87294 -0.96628 -0.84261 -0.77523 -0.72641 -0.67542 -0.66618 -0.65063 -0.62021 -0.58423 -0.56142 -0.54492 -0.51040 -0.50280 -0.46654 -0.44194 -0.42480 -0.42274 -0.41046 -0.39212 -0.38114 -0.37468 -0.36253 -0.36027 -0.34955 -0.33883 -0.33617 -0.33000 -0.31523 -0.31018 -0.30262 -0.29866 -0.28520 -0.27736 -0.27293 -0.27195 -0.21765 -0.19299 -0.15585 -0.03407 -0.02298 0.03479 0.07127 0.08270 0.09482 0.09937 0.10197 0.11836 0.11995 0.12324 0.13134 0.13260 0.14893 0.15510 0.15987 0.16382 0.16507 0.17061 0.18067 0.18909 0.19724 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0.24726 0.51613 0.26279 0.51074 0.29291 0.51723 0.25541 0.51768 0.25727 0.51235 0.30361 0.51158 0.27036 0.51230 0.27288 0.50791 0.24179 0.51315 0.25986 0.50855 0.30525 0.51321 0.26355 0.51386 0.22360 0.51769 0.24265 0.51642 0.26193 0.51335 0.26724 0.48544 0.16168 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 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 H H -0.442641 -0.069111 0.195064 -0.509122 -0.454407 -0.404037 0.450773 -0.748120 -0.637329 -0.523981 -0.425112 0.290381 -0.211780 -0.417701 0.237504 0.221077 0.196352 0.227358 0.225060 0.184034 0.218056 0.214818 0.250305 0.226991 0.186199 0.223236 0.262534 0.239660 0.221648 0.219418 0.352874 0.00000 3.77193990e-01 3.14306505e-01 -3.57710488e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9587 0.7989 -0.9092 1.5440 -70.1066 -83.0939 -88.6791 0.9887 0.1482 -0.1498 10.5199 -2.4674 -8.0525 0.9887 0.1482 -0.1498 112.3501 14.8363 3.7908 3.5684 -15.1404 -23.7087 4.7359 -3.1788 3.0628 1.2079 -2735.1618 -852.9694 -389.8584 -135.1599 -40.3566 10.1523 -30.6298 5.9604 -27.2055 -640.9562 -645.2121 -211.8946 4.2967 -15.1462 -17.2641 0 -596.6284197 5.104E-9 4.175E-5 7.8212979,-1.8344408,-5.9868571,0.7350891,0.11022,-0.1113861 C01 [X(C12H17N1O1)] 0.377194 0.3143065 -0.3577105 @ 0.000072933 -0.000176971 -0.000010014 0.000026526 -0.000048611 0.000028674 0.000056079 -0.000013140 -0.000050561 -0.000055472 -0.000010346 0.000006914 -0.000037536 -0.000006099 -0.000031595 0.000048695 0.000087059 -0.000059909 -0.000032587 0.000081602 0.000017325 -0.000002213 0.000000866 0.000064207 -0.000023099 -0.000010777 -0.000029990 0.000032909 -0.000048893 0.000006970 0.000006139 -0.000046630 -0.000001695 -0.000150585 0.000211943 0.000018570 0.000000031 -0.000001787 0.000006448 0.000043945 -0.000042840 -0.000010683 0.000003438 -0.000001413 0.000009209 0.000007513 -0.000010187 -0.000000354 -0.000000106 0.000009136 0.000020074 0.000001708 0.000003811 -0.000004269 0.000006383 -0.000007021 0.000001495 -0.000002177 -0.000002476 0.000036279 -0.000001023 0.000007807 -0.000019674 -0.000003996 -0.000008350 -0.000006124 0.000008952 -0.000000692 -0.000008731 -0.000002777 0.000009942 -0.000011786 -0.000005519 0.000014395 0.000022242 0.000009093 0.000003607 -0.000002316 0.000002005 0.000001471 -0.000009714 0.000016973 -0.000001598 0.000000180 -0.000009473 -0.000001895 0.000008046 -0.000018244 -0.000000840 0.000012104 0.000001487 0.000008922 -0.000001322 174.13449999999995 AuxInfo=1/0/N:8,9,13,11,14,4,6,10,5,7,12,3,2,1/CRV:3.3,4.3,5.3,8.3,10.3,11.3/rA:31ONCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s3;s3;s2;s7;s7;s1s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000102751 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:8,9,13,11,14,4,6,10,5,7,12,3,2,1/CRV:3.3,4.3,5.3,8.3,10.3,11.3/rA:31ONCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s3;s3;s2;s7;s7;s1s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19451.inp" -scrdir="/scratch/" chk=000102751-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 000102751 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 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 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 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 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 (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| 0.000393 0.000089 0.094589 0.030911 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.055814e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 891.8350921576 174 404 174 52 52 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 31 31 31 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 0 174.13449999999995 AuxInfo=1/0/N:8,9,13,11,14,4,6,10,5,7,12,3,2,1/CRV:3.3,4.3,5.3,8.3,10.3,11.3/rA:31ONCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s3;s3;s2;s7;s7;s1s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.598273 0.000000 4.963972 2.376897 0.000000 6.179270 2.409270 1.578242 0.000000 5.128822 1.479240 1.556944 2.431731 0.000000 7.017011 1.485813 2.499785 1.556867 2.357597 0.000000 3.709369 3.760053 1.533115 2.599599 2.591160 3.771774 0.000000 5.656211 3.030505 1.558550 2.566975 2.538067 3.388378 2.511687 0.000000 7.363798 1.468119 3.756075 3.756253 2.491742 2.489994 5.005610 4.399614 0.000000 2.398391 4.389113 2.567660 3.828570 2.962519 4.722505 1.414551 3.415514 5.384858 0.000000 4.218506 4.842642 2.564421 3.039520 3.883886 4.490738 1.422886 3.261838 6.166191 2.438424 0.000000 1.409021 5.780766 3.866185 4.986219 4.362515 6.002834 2.455136 4.608056 6.748165 1.412970 2.811180 0.000000 3.743912 6.130540 3.864332 4.411247 5.031849 5.822252 2.462025 4.495565 7.384015 2.817507 1.410336 2.430986 0.000000 2.476639 6.541962 4.390953 5.239467 5.242002 6.485006 2.858973 5.068032 7.651223 2.460086 2.454539 1.414037 1.413347 0.000000 6.012015 3.226005 2.223439 1.103634 3.054258 2.199971 2.636182 3.438063 4.416174 3.828319 2.754237 4.781574 3.977248 4.859363 0.000000 6.890335 3.104747 2.221348 1.104059 3.305911 2.216864 3.187432 2.575890 4.477205 4.538804 3.299450 5.619973 4.679414 5.695212 1.782376 0.000000 4.717721 2.166990 2.209735 2.862970 1.121748 2.742000 2.717682 3.497915 2.769483 2.796033 3.980315 4.068515 4.955409 5.007809 3.107878 3.904375 0.000000 4.994192 2.133011 2.234744 3.411860 1.105631 3.333203 3.064892 2.677371 2.814790 3.074535 4.448624 4.443038 5.481345 5.496210 4.095061 4.149816 1.804228 0.000000 8.068754 2.138422 3.345324 2.237433 3.306930 1.105431 4.692824 3.882647 2.888193 5.735051 5.276181 7.015971 6.646431 7.424349 2.911934 2.408384 3.808358 4.160852 0.000000 7.113808 2.160450 3.176505 2.204693 2.834809 1.120393 4.166294 4.334811 2.675540 4.980041 4.840254 6.166316 6.053926 6.645580 2.328539 3.008332 2.771462 3.865283 1.795531 0.000000 5.184900 3.632325 2.208577 3.539379 2.858043 4.279084 2.736006 1.105688 4.842367 3.210462 3.616390 4.317821 4.626783 4.935041 4.321678 3.661585 3.759166 2.580599 4.849359 5.161347 0.000000 6.035715 3.917626 2.207992 2.825805 3.507073 3.941019 2.789882 1.105471 5.343428 3.877292 3.035011 4.860744 4.221722 5.019533 3.557307 2.457208 4.371011 3.755855 4.301062 4.883052 1.786399 0.000000 6.600462 2.659594 2.189423 2.784933 2.698230 3.151274 3.471783 1.104354 3.923049 4.344243 4.256218 5.617086 5.548878 6.141878 3.832826 2.681730 3.789389 2.791406 3.397311 4.217046 1.797045 1.800490 0.000000 7.323771 2.117636 4.158717 4.509691 2.755066 3.434905 5.343459 4.586188 1.104882 5.511656 6.623205 6.866957 7.783949 7.905596 5.236114 5.205763 3.101465 2.624691 3.842469 3.720666 4.792761 5.623399 4.086921 0.000000 7.240375 2.169440 4.154339 4.073110 2.832541 2.820946 5.182392 5.094940 1.120854 5.434122 6.322450 6.705541 7.440910 7.622890 4.478273 4.947422 2.646387 3.277821 3.373588 2.544612 5.528267 6.017754 4.793201 1.801315 0.000000 8.426862 2.115684 4.487862 4.201217 3.432313 2.750916 5.848050 4.975176 1.105140 6.371852 6.903519 7.747024 8.187550 8.573666 4.898263 4.740193 3.791350 3.788122 2.714911 2.952993 5.527161 5.826633 4.313556 1.786089 1.799027 0.000000 2.569411 4.098901 2.805195 4.173667 2.620928 4.743616 2.194461 3.590579 4.874945 1.093948 3.445188 2.154645 3.910750 3.433294 4.335447 4.977853 2.405090 2.435172 5.771650 4.989149 3.234961 4.301974 4.344515 4.825728 4.913520 5.926008 0.000000 5.313903 4.895376 2.766648 2.737881 4.233039 4.285582 2.184869 3.293909 6.286726 3.434126 1.095437 3.906568 2.170627 3.441378 2.442041 2.675564 4.465001 4.918100 4.888621 4.703943 3.904482 2.812826 4.152264 6.857434 6.516052 6.876757 4.360694 0.000000 4.640545 6.998126 4.738030 5.058970 6.002269 6.532401 3.452746 5.272527 8.289581 3.913332 2.175029 3.424568 1.095829 2.171800 4.532289 5.163558 5.945215 6.506071 7.267745 6.747260 5.476691 4.813747 6.299642 8.752518 8.347835 9.031956 5.006543 2.496411 0.000000 2.747164 7.625082 5.488707 6.303946 6.308134 7.555071 3.956816 6.121843 8.702570 3.456929 3.450516 2.189840 2.186824 1.097846 5.860907 6.733070 6.017287 6.522591 8.495250 7.667417 5.931780 6.019657 7.206351 8.937049 8.627812 9.640387 4.336641 4.347871 2.509244 0.000000 0.989257 7.528433 5.794448 6.941793 6.067635 7.863273 4.436464 6.460127 8.319982 3.240241 4.694431 1.987551 3.934919 2.535542 6.685211 7.606066 5.637208 5.969800 8.910190 7.929312 5.993235 6.730472 7.448723 8.305299 8.167335 9.377167 3.542263 5.774527 4.661612 2.383539 0.000000 C12H17NO 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 0 174.13449999999995 AuxInfo=1/0/N:8,9,13,11,14,4,6,10,5,7,12,3,2,1/CRV:3.3,4.3,5.3,8.3,10.3,11.3/rA:31ONCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s3;s3;s2;s7;s7;s1s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3478913 0.3884686 0.3382368 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= 7021 NPrTT= 35325 LenC2= 6566 LenP2D= 22312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.71D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.364051093524 -596.445480282754 -0.081429189230 -596.613719414821 -0.168239132066 -596.618779869015 -0.005060454194 -596.627680926773 -0.008901057758 -596.628353332669 -0.000672405896 -596.628373441884 -0.000020109215 -596.628377599012 -0.000004157128 -596.628439016797 -0.000061417785 -596.628439228444 -0.000000211648 -596.628439248470 -0.000000020025 -596.628439326774 -0.000000078304 -596.628439330759 -0.000000003984 -596.628439330886 -0.000000000128 -596.628439330909 -0.000000000023 -596.628439330934 -0.000000000025 -596.628439331 16 5.935418431370e+02 -3.171787559168e+03 1.089782184542e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699345. IVT= 111820 IEndB= 111820 NGot= 939524096 MDV= 823504352 LenX= 823504352 LenY= 823473635 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= 15225 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118596602. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.61D-15 1.04D-09 XBig12= 2.45D+02 8.42D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.61D-15 1.04D-09 XBig12= 5.48D+01 1.69D+00. 93 vectors produced by pass 2 Test12= 6.61D-15 1.04D-09 XBig12= 1.87D-01 4.46D-02. 93 vectors produced by pass 3 Test12= 6.61D-15 1.04D-09 XBig12= 6.74D-05 7.44D-04. 46 vectors produced by pass 4 Test12= 6.61D-15 1.04D-09 XBig12= 6.03D-09 6.44D-06. 4 vectors produced by pass 5 Test12= 6.61D-15 1.04D-09 XBig12= 2.75D-13 3.68D-08. 1 vectors produced by pass 6 Test12= 6.61D-15 1.04D-09 XBig12= 3.18D-16 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 423 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.921 -2.841 138.086 5.491 4.959 92.997 280.042 -14.999 272.498 17.794 16.363 150.510 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1659.100S 2017-07-26T15:20:30.000+02:00 -18.78943 -13.98102 -9.96441 -9.91387 -9.91188 -9.91118 -9.90988 -9.90665 -9.90577 -9.90504 -9.89606 -9.89447 -9.88907 -9.87294 -0.96628 -0.84261 -0.77524 -0.72641 -0.67542 -0.66618 -0.65063 -0.62021 -0.58423 -0.56142 -0.54493 -0.51040 -0.50280 -0.46654 -0.44194 -0.42480 -0.42273 -0.41046 -0.39212 -0.38114 -0.37469 -0.36253 -0.36027 -0.34955 -0.33883 -0.33618 -0.33000 -0.31524 -0.31017 -0.30262 -0.29866 -0.28520 -0.27735 -0.27292 -0.27195 -0.21765 -0.19299 -0.15585 -0.03407 -0.02298 0.03479 0.07127 0.08270 0.09482 0.09937 0.10197 0.11836 0.11995 0.12323 0.13134 0.13259 0.14893 0.15509 0.15987 0.16381 0.16507 0.17060 0.18066 0.18909 0.19724 0.20082 0.21093 0.21915 0.22436 0.22729 0.23527 0.24278 0.25739 0.26292 0.27256 0.27670 0.28436 0.29450 0.29897 0.30756 0.32118 0.32781 0.34269 0.34680 0.35208 0.35702 0.36577 0.37289 0.37901 0.38096 0.39687 0.40736 0.41015 0.41890 0.42516 0.43224 0.44434 0.45049 0.46238 0.47398 0.49246 0.49972 0.51252 0.51973 0.54165 0.54587 0.57486 0.59942 0.60836 0.64394 0.65216 0.66608 0.67533 0.71140 0.71959 0.74269 0.76982 0.82373 0.83899 0.86216 0.87185 0.90422 0.92003 0.93059 0.94089 0.96789 0.97844 0.99840 1.01428 1.01914 1.04538 1.06310 1.07426 1.10364 1.10824 1.12955 1.14914 1.16232 1.17087 1.18869 1.19829 1.20270 1.24191 1.24997 1.28867 1.35037 1.36615 1.45619 1.54339 1.55888 1.72580 22.33487 22.53388 22.54100 22.56434 22.58826 22.62644 22.63626 22.67327 22.68213 22.71169 22.74865 22.79340 31.55455 41.52141 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 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 H H -0.442635 -0.069021 0.195069 -0.509003 -0.454380 -0.404171 0.450685 -0.748162 -0.637484 -0.524088 -0.425014 0.290409 -0.211787 -0.417675 0.237470 0.221055 0.196346 0.227323 0.225094 0.184061 0.218070 0.214835 0.250321 0.227019 0.186237 0.223276 0.262547 0.239661 0.221664 0.219410 0.352869 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 -0.089766 -0.069021 0.195069 -0.050478 -0.030712 0.004984 0.450685 -0.064936 -0.000952 -0.261541 -0.185353 0.290409 0.009876 -0.198265 0.00000 -3.80071728e-01 -2.72094731e-01 -3.88033033e-01 1.76921374e+02 -2.84115783e+00 1.38086217e+02 5.49066692e+00 4.95918914e+00 9.29972084e+01 -14.5665 -2.8162 -0.0004 -0.0004 -0.0003 8.7231 34.7861 63.3492 94.8251 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.6568 63.3024 94.7974 117.1776 154.3858 223.2139 238.1583 256.2761 268.6213 282.2456 290.4422 308.3107 332.5003 351.3892 396.8432 404.0892 463.4954 471.8699 521.3912 581.2630 616.5306 645.9115 703.6425 741.2036 777.6284 789.6705 826.8772 862.0644 868.7215 884.4067 926.9374 934.1434 959.6840 960.5458 984.9596 995.0911 997.4436 1041.5562 1074.1102 1092.8439 1103.9314 1115.6083 1146.1613 1151.4912 1177.9556 1181.2158 1186.5892 1205.5878 1228.5749 1234.9213 1253.9995 1278.5751 1287.4807 1304.4856 1336.4488 1344.8259 1376.5957 1385.4805 1430.0892 1459.9940 1464.3074 1464.6063 1472.9687 1475.6337 1478.1704 1481.6334 1484.3221 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