Gaussian 09 GINC-KIMIK2125 CBGUSER 000030187 EM64L-G09RevD.01 1-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 348.2525999999998 0 1 AuxInfo=1/0/N:18,19,20,21,14,15,16,17,23,22,12,13,25,24,10,11,8,7,9,6,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(15,16)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2,21.1,22.1,23.1,24.1/rA:39SO1O1O1O1NN2NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;s4s5;;;;;;s1;s1;s12;s12;s13;s13;s14;s15;s16;s17;s6s20s21;s7s18s19;s7s8s9;s9s10s11;s14;s15;s16;s17;s18;s19;s20;s21;s8;s8;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6158.inp" -scrdir="/scratch/" chk=000030187.chk nprocshared=8 mem=31GB #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 000030187 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 4 5 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 2 3 12 13 6 6 22 23 24 24 34 35 24 25 25 36 37 25 38 39 14 15 16 17 18 26 19 27 20 28 21 29 23 30 23 31 22 32 22 33 1.4562 1.4573 1.7458 1.7728 1.255 1.2549 1.4197 1.4048 1.3043 1.3793 1.0144 1.0137 1.3807 1.3086 1.3743 1.0142 1.0142 1.3774 1.0141 1.0142 1.3949 1.3949 1.3818 1.3819 1.3949 1.0863 1.3948 1.0864 1.3948 1.0855 1.3949 1.0855 1.3917 1.0867 1.3918 1.0868 1.3948 1.087 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 2 2 2 3 3 12 4 4 5 23 24 24 34 24 25 25 36 25 25 38 1 1 14 1 1 16 12 12 18 12 12 19 13 13 20 13 13 21 14 14 23 15 15 23 16 16 22 17 17 22 6 6 20 7 7 18 7 7 8 9 9 10 1 1 1 1 1 1 6 6 6 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 3 12 13 12 13 13 5 22 22 24 34 35 35 25 36 37 37 38 39 39 14 15 15 16 17 17 18 26 26 19 27 27 20 28 28 21 29 29 23 30 30 23 31 31 22 32 32 22 33 33 20 21 21 18 19 19 8 9 9 10 11 11 119.7654 106.3739 107.7453 109.0989 104.9708 108.4969 122.0146 118.991 118.9944 118.8561 120.7086 122.3096 116.9817 117.5811 121.1084 121.5132 117.3783 121.9372 121.1241 116.9386 120.0141 119.9946 119.9913 119.0518 119.033 121.9152 120.0059 121.3531 118.6391 120.0025 121.2149 118.7815 119.0476 121.9477 119.0032 119.0288 122.1151 118.8533 119.7759 119.5297 120.6944 119.7808 119.5325 120.6866 119.9997 117.9805 122.0197 120.0096 117.9804 122.01 120.0065 119.9944 119.9991 119.7794 119.7769 120.4437 127.1061 114.5829 118.3024 120.7381 127.0739 112.1879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 13 13 2 2 3 3 12 12 4 4 5 5 24 24 23 23 34 34 35 35 25 25 24 24 36 36 37 37 38 38 39 39 1 1 15 15 1 1 14 14 1 1 17 17 1 1 16 16 12 12 26 26 12 12 27 27 13 13 28 28 13 13 29 29 14 14 30 30 15 15 31 31 16 16 32 32 17 17 33 33 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 12 12 12 12 12 12 13 13 13 13 13 13 22 22 22 22 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 14 15 14 15 14 15 16 17 16 17 16 17 20 21 20 21 18 19 8 9 7 9 7 9 7 8 10 11 9 11 9 11 9 10 9 10 18 26 18 26 19 27 19 27 20 28 20 28 21 29 21 29 23 30 23 30 23 31 23 31 22 32 22 32 22 33 22 33 7 19 7 19 7 18 7 18 6 21 6 21 6 20 6 20 25.6748 -154.3564 156.1648 -23.8664 -90.0003 89.9685 -24.7744 155.1844 -153.4667 26.4921 90.0074 -90.0338 0.0023 -179.9812 179.9824 -0.0011 90.0031 -89.9817 -1.0689 -179.9813 -179.4628 -0.5861 0.6265 179.5032 -90.0077 90.9774 -179.8405 0.2979 0.0883 179.9691 179.9866 -0.1326 0.0068 -179.8648 179.9108 0.0393 179.9806 0.4957 0.0118 -179.4731 -179.9791 -0.3627 -0.0103 179.6061 179.9764 -0.4819 0.0189 179.5605 -179.9741 0.64 -0.0165 -179.4024 -0.0081 -179.9045 179.4907 -0.4057 0.005 179.9145 -179.6207 0.2889 -0.0152 179.8836 -179.5705 0.3284 0.0104 -179.868 179.4166 -0.4618 -179.9818 0.0028 -0.0866 179.898 179.9834 -0.0013 0.0749 -179.9098 -179.9739 0.0097 0.1315 -179.885 179.9763 -0.0072 -0.1504 179.8661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 85644 LenC2= 12963 LenP2D= 39857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.38D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00604 0.00718 0.00829 0.01305 0.01431 0.01568 0.01729 0.01758 0.01900 0.01951 0.01979 0.02039 0.02056 0.02155 0.02156 0.02156 0.02158 0.02158 0.02166 0.02175 0.02186 0.02194 0.02201 0.02230 0.02247 0.02251 0.02309 0.02389 0.02454 0.03372 0.03747 0.05018 0.09043 0.10130 0.10493 0.11613 0.13142 0.15006 0.15418 0.15873 0.15946 0.15968 0.15984 0.15991 0.15997 0.16000 0.16009 0.16019 0.16021 0.16162 0.16886 0.17844 0.18955 0.21130 0.21999 0.22016 0.22875 0.23138 0.23898 0.24105 0.24609 0.24926 0.24962 0.24996 0.25001 0.25023 0.25130 0.25459 0.25575 0.26777 0.29321 0.33462 0.34928 0.35158 0.35168 0.35196 0.35237 0.35252 0.35312 0.35341 0.37054 0.42056 0.42423 0.42632 0.42864 0.43061 0.44070 0.45164 0.45278 0.45288 0.45326 0.45398 0.45797 0.46155 0.46475 0.46487 0.46699 0.46776 0.47314 0.47797 0.48516 0.49544 0.50384 0.51109 0.51973 0.61645 0.66928 0.79161 0.81442 0.92959 1.42217 RFO step: Lambda=-7.54069458D-08. 1 2 0.00075932 0.00000041 0.00000051 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 3.09665 3.09619 3.54650 3.60644 2.43856 2.43812 2.81250 2.64856 2.55180 2.61918 1.92232 1.92144 2.61538 2.54971 2.60827 1.92159 1.91941 2.58417 1.99582 1.92336 2.65639 2.65964 2.65426 2.65417 2.66072 2.07018 2.65636 2.06962 2.66476 2.06887 2.66501 2.06876 2.71304 2.06970 2.70504 2.06811 2.67016 2.06515 2.67018 2.06520 2.16183 1.88025 1.83942 1.87868 1.83936 1.84049 2.16830 2.05732 2.05757 2.18153 2.04622 2.12195 2.10404 2.11969 2.04038 2.14436 2.09822 1.95638 2.14999 2.17671 2.06784 2.06628 2.14712 2.05977 2.06045 2.16159 2.06506 2.09850 2.11892 2.06153 2.09956 2.12175 2.06164 2.09538 2.12572 2.06163 2.09605 2.12509 2.11098 2.08438 2.08633 2.11753 2.10381 2.06185 2.06865 2.12803 2.08648 2.06856 2.12735 2.08725 2.06919 2.07017 2.14377 2.16032 2.05607 2.06305 2.16235 2.15749 1.96253 2.02601 2.16919 2.08795 0.35776 -2.71872 2.72596 -0.35052 -1.60010 1.60660 -0.38388 2.70356 -2.69590 0.39153 1.60260 -1.59316 -0.01071 -3.14152 3.13365 0.00284 0.71013 -2.52618 0.22006 -2.96831 3.05268 -0.04676 0.06894 -3.03051 0.01264 3.11222 3.12483 -0.02478 -0.00295 -3.13692 -3.12176 0.02745 0.00505 3.13836 -3.12173 0.01158 -3.11867 -0.01681 -0.04539 3.05647 3.11400 0.00017 0.04067 -3.07316 3.11544 0.00526 0.03140 -3.07878 -3.11542 -0.00417 -0.03141 3.07985 0.01150 3.09403 -3.08987 -0.00734 -0.00198 -3.13974 3.11147 -0.02628 -0.00708 -3.14143 3.10252 -0.03183 0.00710 -3.14086 -3.10363 0.03160 3.07089 0.02437 -0.01158 -3.05809 -3.08155 -0.02928 0.05630 3.10856 3.13678 -0.01607 -0.01188 3.11846 -3.13679 0.01606 0.01102 -3.11931 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00001 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00007 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00012 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 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-0.00017 0.00011 0.00006 0.00001 -0.00009 0.00007 -0.00002 0.00002 0.00001 -0.00086 -0.00095 -0.00090 -0.00098 -0.00083 -0.00092 -0.00017 -0.00013 -0.00012 -0.00008 -0.00029 -0.00025 -0.00010 -0.00010 0.00014 0.00015 -0.00009 0.00002 0.00055 0.00027 0.00015 0.00041 0.00013 0.00038 0.00027 0.00002 -0.00030 0.00016 0.00024 -0.00019 -0.00172 -0.00216 -0.00022 0.00025 -0.00111 -0.00063 0.00003 0.00000 0.00013 0.00009 0.00001 0.00007 -0.00008 -0.00002 0.00008 0.00006 0.00003 0.00002 -0.00008 -0.00010 -0.00003 -0.00006 -0.00002 0.00014 0.00002 0.00018 -0.00008 -0.00011 -0.00014 -0.00016 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00004 0.00004 -0.00002 -0.00013 -0.00018 -0.00029 0.00009 0.00018 0.00012 0.00020 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 3.09669 3.09621 3.54622 3.60626 2.43863 2.43819 2.81253 2.64857 2.55177 2.61918 1.92231 1.92143 2.61536 2.54970 2.60827 1.92159 1.91939 2.58419 1.99602 1.92334 2.65642 2.65964 2.65427 2.65419 2.66064 2.07017 2.65635 2.06961 2.66472 2.06887 2.66497 2.06877 2.71306 2.06970 2.70499 2.06810 2.67016 2.06514 2.67018 2.06519 2.16176 1.88015 1.83947 1.87885 1.83938 1.84043 2.16824 2.05735 2.05759 2.18153 2.04612 2.12194 2.10416 2.11986 2.04032 2.14435 2.09832 1.95644 2.15008 2.17658 2.06776 2.06637 2.14711 2.05976 2.06045 2.16161 2.06505 2.09836 2.11907 2.06157 2.09954 2.12173 2.06164 2.09532 2.12578 2.06164 2.09593 2.12520 2.11097 2.08450 2.08623 2.11747 2.10385 2.06187 2.06860 2.12815 2.08641 2.06851 2.12749 2.08718 2.06914 2.07014 2.14386 2.16015 2.05619 2.06311 2.16236 2.15740 1.96259 2.02599 2.16921 2.08796 0.35691 -2.71967 2.72507 -0.35150 -1.60094 1.60568 -0.38405 2.70343 -2.69602 0.39145 1.60231 -1.59340 -0.01081 3.14156 3.13380 0.00298 0.71005 -2.52617 0.22061 -2.96804 3.05284 -0.04635 0.06907 -3.03013 0.01291 3.11224 3.12452 -0.02463 -0.00270 -3.13711 -3.12348 0.02530 0.00483 3.13861 -3.12284 0.01095 -3.11863 -0.01681 -0.04526 3.05656 3.11401 0.00024 0.04059 -3.07319 3.11551 0.00532 0.03143 -3.07876 -3.11550 -0.00427 -0.03144 3.07979 0.01148 3.09417 -3.08985 -0.00716 -0.00206 -3.13984 3.11134 -0.02644 -0.00709 -3.14144 3.10252 -0.03183 0.00711 -3.14084 -3.10358 0.03165 3.07087 0.02425 -0.01176 -3.05838 -3.08145 -0.02910 0.05642 3.10877 3.13677 -0.01608 -0.01189 3.11845 -3.13679 0.01607 0.01101 -3.11931 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000015 0.003415 0.000759 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.209130e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 4 5 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 2 3 12 13 6 6 22 23 24 24 34 35 24 25 25 36 37 25 38 39 14 15 16 17 18 26 19 27 20 28 21 29 23 30 23 31 22 32 22 33 1.6387 1.6384 1.8767 1.9084 1.2904 1.2902 1.4883 1.4016 1.3504 1.386 1.0172 1.0168 1.384 1.3493 1.3802 1.0169 1.0157 1.3675 1.0561 1.0178 1.4057 1.4074 1.4046 1.4045 1.408 1.0955 1.4057 1.0952 1.4101 1.0948 1.4103 1.0947 1.4357 1.0952 1.4314 1.0944 1.413 1.0928 1.413 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 2 2 2 3 3 12 4 4 5 23 24 24 34 24 25 25 36 25 25 38 1 1 14 1 1 16 12 12 18 12 12 19 13 13 20 13 13 21 14 14 23 15 15 23 16 16 22 17 17 22 6 6 20 7 7 18 7 7 8 9 9 10 1 1 1 1 1 1 6 6 6 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 3 12 13 12 13 13 5 22 22 24 34 35 35 25 36 37 37 38 39 39 14 15 15 16 17 17 18 26 26 19 27 27 20 28 28 21 29 29 23 30 30 23 31 31 22 32 32 22 33 33 20 21 21 18 19 19 8 9 9 10 11 11 123.8639 107.7303 105.3913 107.6403 105.3874 105.4526 124.2345 117.8755 117.8898 124.9926 117.2397 121.579 120.5528 121.4494 116.905 122.8629 120.2192 112.0925 123.1854 124.7162 118.4783 118.3889 123.0208 118.0161 118.0548 123.8502 118.3191 120.2352 121.4055 118.117 120.2959 121.5673 118.1231 120.0566 121.7949 118.123 120.0946 121.7587 120.9501 119.4262 119.5379 121.3254 120.5392 118.1351 118.525 121.927 119.5467 118.52 121.8884 119.5907 118.5556 118.6122 122.8291 123.777 117.8044 118.2041 123.8937 123.615 112.4444 116.0818 124.2856 119.631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 2 2 3 3 13 13 2 2 3 3 12 12 4 4 5 5 24 24 23 23 34 34 35 35 25 25 24 24 36 36 37 37 38 38 39 39 1 1 15 15 1 1 14 14 1 1 17 17 1 1 16 16 12 12 26 26 12 12 27 27 13 13 28 28 13 13 29 29 14 14 30 30 15 15 31 31 16 16 32 32 17 17 33 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 12 12 12 12 12 12 13 13 13 13 13 13 22 22 22 22 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 14 15 14 15 14 15 16 17 16 17 16 17 20 21 20 21 18 19 8 9 7 9 7 9 7 8 10 11 9 11 9 11 9 10 9 10 18 26 18 26 19 27 19 27 20 28 20 28 21 29 21 29 23 30 23 30 23 31 23 31 22 32 22 32 22 33 22 33 7 19 7 19 7 18 7 18 6 21 6 21 6 20 6 20.4984 -155.7713 156.1863 -20.0834 -91.6792 92.0512 -21.9944 154.9025 -154.4639 22.4329 91.822 -91.2811 -0.6134 180.004 179.5452 0.1625 40.6876 -144.7397 12.6083 -170.0719 174.9059 -2.6794 3.9499 -173.6353 0.7242 178.3173 179.0395 -1.4198 -0.1688 -179.7322 -178.8638 1.5728 0.2893 179.8147 -178.8618 0.6636 -178.6864 -0.9631 -2.6007 175.1226 178.4191 0.0097 2.33 -176.0794 178.5013 0.3013 1.7989 -176.4011 -178.5006 -0.2388 -1.7994 176.4624 0.6589 177.2748 -177.0365 -0.4206 -0.1137 -179.8937 178.2744 -1.5057 -0.4056 -179.9909 177.7614 -1.8239 0.4066 -179.958 -177.8246 1.8107 175.9489 1.3964 -0.6633 -175.2158 -176.5595 -1.6777 3.2257 178.1075 179.724 -0.921 -0.6806 178.6745 -179.7249 0.9204 0.6311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.2525999999998 AuxInfo=1/0/N:18,19,20,21,14,15,16,17,23,22,12,13,25,24,10,11,8,7,9,6,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(15,16)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2,21.1,22.1,23.1,24.1/rA:39SO1O1O1O1NN2NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;s4s5;;;;;;s1;s1;s12;s12;s13;s13;s14;s15;s16;s17;s6s20s21;s7s18s19;s7s8s9;s9s10s11;s14;s15;s16;s17;s18;s19;s20;s21;s8;s8;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.456231 0.000000 1.457334 2.520233 0.000000 6.655156 7.033641 7.356490 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8.713022 13.006989 12.840532 12.386611 2.606019 4.213392 2.401921 2.375168 0.000000 1.876726 2.842616 2.840810 7.581637 7.582359 6.911490 4.212145 5.205080 6.483201 8.395755 6.523815 0.000000 1.908444 2.826209 2.825954 4.970890 4.971669 4.235264 6.895751 7.305140 9.011844 11.087760 9.333992 3.012116 0.000000 2.830890 3.102958 4.093613 7.884853 8.234984 7.416633 3.776179 4.340031 5.785595 7.806553 6.192286 1.405701 3.792036 0.000000 2.831007 4.094573 3.097706 8.241619 7.892331 7.423465 3.725685 5.184916 6.110621 7.842135 5.802719 1.407419 3.795906 2.472461 0.000000 2.851878 3.069110 4.072546 4.178393 4.808141 3.782983 7.420606 7.405758 9.334417 11.521559 9.966274 3.790294 1.404576 4.116249 4.807392 0.000000 2.852400 4.074660 3.071594 4.808266 4.179879 3.783553 7.385392 7.919522 9.529077 11.536091 9.720192 3.785201 1.404526 4.797158 4.113906 2.478565 0.000000 4.142213 4.489683 5.220438 8.777955 9.092436 8.328503 2.502587 3.079408 4.385659 6.424493 4.943661 2.415832 5.005917 1.407993 2.841740 5.317126 5.855539 0.000000 4.138820 5.217388 4.482041 9.100167 8.786891 8.336354 2.425912 4.184565 4.805751 6.468256 4.447935 2.412779 5.007809 2.836993 1.405685 5.865542 5.312714 2.460233 0.000000 4.167705 4.453702 5.197282 2.768929 3.650875 2.494413 8.351235 8.094614 10.134131 12.366967 10.921382 5.013052 2.414233 5.324175 5.877435 1.410132 2.852916 6.395119 6.861008 0.000000 4.168179 5.198896 4.455715 3.651487 2.770296 2.495150 8.320005 8.567770 10.313988 12.380595 10.697110 5.009304 2.414301 5.867230 5.324585 2.852955 1.410263 6.849921 6.394345 2.481512 0.000000 4.655035 5.320640 5.320803 2.382479 2.382462 1.488310 8.733756 8.621273 10.569818 12.746784 11.231382 5.487040 2.746980 6.056165 6.062221 2.426524 2.426579 7.054176 7.060467 1.412990 1.412997 0.000000 4.689601 5.411406 5.407474 9.358695 9.358175 8.764867 1.401558 2.937887 3.712413 5.600719 3.866737 2.813232 5.537475 2.474435 2.473301 6.103764 6.094262 1.435680 1.431445 7.106401 7.098319 7.521794 0.000000 7.009339 7.557373 7.835691 10.726831 10.884397 10.287258 1.350357 1.386010 1.383999 3.609765 2.842273 5.152196 7.631392 4.460796 4.859664 7.956410 8.176397 3.080789 3.633291 8.776111 8.976335 9.225700 2.441011 0.000000 8.889930 9.471613 9.461502 13.026834 13.022303 12.515765 2.835695 3.572537 1.349250 1.380236 1.367484 7.022339 9.723270 6.476114 6.466982 10.190977 10.175593 5.109523 5.098570 11.063598 11.049487 11.438992 4.226383 2.384219 0.000000 2.937682 2.630981 4.411717 7.683991 8.303976 7.359216 4.682818 4.905283 6.488697 8.537295 7.061879 2.174157 3.817925 1.095491 3.454841 3.825349 5.035034 2.188618 3.930993 5.068258 6.034845 6.015740 3.474594 5.202673 7.253305 0.000000 2.938140 4.413476 2.627597 8.303468 7.684269 7.358847 4.611476 6.176320 6.991734 8.595788 6.457945 2.176107 3.817312 3.455142 1.095194 5.038888 3.818559 3.936056 2.187980 6.037752 5.062973 6.014924 3.473166 5.794795 7.240285 4.342743 0.000000 2.943180 2.591661 4.387870 4.864963 5.793587 4.684269 7.352810 7.240142 9.186199 11.379221 9.895685 3.800174 2.170664 3.810720 5.027099 1.094800 3.456369 5.048338 6.014358 2.194053 3.946517 3.435185 6.047806 7.826818 10.070092 3.250077 5.420988 0.000000 2.944766 4.392200 2.597590 5.793731 4.866301 4.684671 7.290157 8.135539 9.528995 11.404502 9.457388 3.791432 2.170978 5.014077 3.800913 3.456619 1.094742 6.000746 5.035678 3.946468 2.193745 3.434981 6.030753 8.213468 10.042412 5.414587 3.236648 4.336715 0.000000 4.997482 5.067500 6.186074 9.257825 9.780631 8.939668 2.763022 2.703003 4.077236 6.140655 5.002528 3.409832 5.804849 2.167313 3.935540 5.905663 6.752092 1.095237 3.453839 6.938131 7.672388 7.723322 2.193425 2.905739 4.929174 2.517016 5.029106 5.487446 6.989654 0.000000 5.007249 6.196386 5.082118 9.773023 9.253232 8.933991 2.616459 4.604204 4.815954 6.202216 4.086982 3.414732 5.807389 3.931093 2.176476 6.757652 5.900688 3.445138 1.094399 7.674203 6.930656 7.719452 2.173518 3.844697 4.889363 5.024837 2.535251 7.000060 5.478858 4.349652 0.000000 5.045423 5.069526 6.184149 2.419205 3.968144 2.687123 8.967273 8.452273 10.593729 12.870549 11.565652 5.823026 3.422845 5.926003 6.775880 2.193778 3.945074 6.944462 7.679950 1.092829 3.458002 2.171120 7.771471 9.262856 11.603711 5.528120 7.027498 2.565062 5.038714 7.347201 8.531780 0.000000 5.045688 6.186321 5.072117 3.970267 2.422143 2.689099 8.915467 9.230760 10.892008 12.892462 11.192285 5.816706 3.422686 6.762579 5.922603 3.945167 2.193515 7.664457 6.939466 3.458348 1.092854 2.171622 7.757682 9.591488 11.579225 7.022309 5.519215 5.038820 2.563961 8.527702 7.334490 4.337951 0.000000 7.893382 8.270064 8.984441 10.373160 10.832682 10.153741 3.298206 1.017249 2.409855 4.537961 4.666702 6.182054 8.150136 5.263488 6.190852 8.147338 8.763834 4.033114 5.183119 8.743898 9.321733 9.286184 3.949283 2.060703 3.758321 5.731771 7.172596 7.957182 9.030361 3.515449 5.542402 9.010921 9.971365 0.000000 6.174789 6.624622 7.303643 8.886939 9.298219 8.592993 2.684474 1.016780 3.252094 5.567154 4.906745 4.516315 6.385202 3.657600 4.640622 6.427898 7.022490 2.588338 3.851799 7.085058 7.629276 7.630013 2.699886 2.104960 4.451296 4.186306 5.638433 6.285969 7.314255 2.357086 4.432705 7.437239 8.324499 1.766407 0.000000 10.734359 11.215212 11.418073 14.361709 14.488450 13.960350 4.701363 4.570951 2.452631 1.016860 3.274683 8.865679 11.456839 8.169405 8.410050 11.783333 11.941441 6.764075 7.052781 12.565767 12.714389 12.984128 6.070729 3.836101 2.051650 8.830916 9.219474 11.611619 11.890366 6.358807 6.868225 12.995340 13.244671 4.277916 5.576528 0.000000 10.864141 11.432092 11.320726 15.109316 15.044325 14.582393 4.887868 5.563930 3.261514 1.015708 2.629130 9.016136 11.778175 8.505432 8.379604 12.286407 12.190447 7.154638 7.005681 13.169525 13.080015 13.517426 6.260138 4.477040 2.111436 9.263826 9.062687 12.156947 11.986320 6.927793 6.638474 13.714689 13.563138 5.543225 6.498580 1.762197 0.000000 7.299552 8.021749 7.669263 12.069815 11.889045 11.425966 1.733829 3.772896 2.528438 3.276201 1.056145 5.482070 8.294480 5.219844 4.747997 8.959066 8.683825 4.030426 3.399444 9.934851 9.687163 10.239849 2.872263 2.404447 2.017879 6.135108 5.423456 8.911129 8.420616 4.241080 3.103484 10.608903 10.199683 4.425274 4.293444 4.065448 3.659919 0.000000 8.996950 9.700285 9.223478 13.873568 13.616011 13.205483 3.535909 5.229632 3.327823 2.630123 1.017796 7.228142 10.070330 6.993380 6.419584 10.778447 10.407001 5.808963 5.106285 11.762069 11.422333 12.031609 4.702177 3.860054 2.104649 7.874227 6.967735 10.724517 10.061862 5.909308 4.616781 12.445098 11.878066 5.655030 5.919383 3.635057 2.476323 1.837316 0.000000 0.3618130 0.0729555 0.0663598 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= 260 260 261 261 262 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 85644 LenC2= 12621 LenP2D= 38689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.41D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 255 255 256 256 256 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1566.65991642171 -1566.70624223791 -0.046325816206 -1553.56033090392 13.145911333990 -1566.77586379356 -13.215532889638 -1565.47116439864 1.304699394918 -1567.47961413389 -2.008449735245 -1567.47999881736 -0.000384683469 -1567.50029288854 -0.020294071186 -1567.50189433298 -0.001601444435 -1567.50243874237 -0.000544409393 -1567.50275544249 -0.000316700115 -1567.50285446748 -0.000099024992 -1567.50292031522 -0.000065847737 -1567.50295832550 -0.000038010287 -1567.50296076581 -0.000002440311 -1567.50282389046 0.000136875359 -1567.50282408143 -0.000000190979 -1567.50282425270 -0.000000171270 -1567.50282457475 -0.000000322050 -1567.50282461107 -0.000000036317 -1567.50282461797 -0.000000006900 -1567.50282461886 -0.000000000890 -1567.50282461897 -0.000000000106 -1567.50282461896 0.000000000005 -1567.50282461895 0.000000000015 -1567.50282462 25 1.563821660423e+03 -8.144419199884e+03 2.779528139894e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854290189. IVT= 268020 IEndB= 268020 NGot= 4160749568 MDV= 3318279188 LenX= 3318279188 LenY= 3318196951 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.47236294e+00 2.70389162e+00 1.06184190e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.035066185 0.092748145 -0.013921363 -0.039558405 -0.102427465 -0.143335082 -0.016999221 -0.060493261 0.167953564 -0.014379563 0.007948710 -0.048189932 -0.006859002 0.020218105 0.046452052 -0.004136785 0.005161033 -0.000563087 -0.019577162 -0.015238424 0.006496969 -0.007464063 0.011447279 0.001981548 0.013510168 0.025570808 -0.005654233 0.017925128 0.004873195 -0.003756236 -0.010666996 0.001316412 0.016517722 0.036345325 0.021922965 -0.002358877 -0.006413448 0.023053740 -0.005319687 -0.001889590 -0.001493172 -0.014025903 0.000020238 0.002148644 0.013758762 -0.004304092 0.004077964 -0.014020821 -0.002208758 0.007939163 0.013597698 -0.014245771 -0.007928605 -0.015405212 -0.011166421 -0.003086039 0.017983345 -0.002537819 -0.001961261 -0.018572956 0.000718887 0.002696483 0.018222025 0.016493613 -0.022310031 0.001526869 0.029283912 0.009694038 -0.005814298 0.011176354 -0.012588941 -0.005501735 0.011040630 0.002689730 -0.002734903 -0.005683527 -0.004157813 -0.002913740 -0.005167545 -0.002942275 0.004983253 0.002045743 -0.006405429 -0.002901086 0.002442632 -0.005855007 0.003725712 0.004366951 0.000607319 -0.003198562 0.004752727 0.000679381 0.003098744 -0.004623755 0.005588094 -0.000997778 -0.004484306 0.005728681 0.000248259 0.004305817 0.000910235 -0.002209630 -0.003439917 -0.004729879 -0.001086767 -0.003840348 -0.001984620 -0.003367833 0.001044377 -0.000405524 0.000682702 -0.001394668 -0.002532539 -0.003188336 0.000502474 -0.000479837 0.001808835 0.167953564 0.027759499 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1567.61708492260 -1567.61710818703 -0.000023264427 -1567.61710560764 0.000002579388 -1567.61710846961 -0.000002861971 -1567.61710855755 -0.000000087941 -1567.61710858654 -0.000000028990 -1567.61710859662 -0.000000010079 -1567.61710859849 -0.000000001866 -1567.61710859852 -0.000000000033 -1567.61710859849 0.000000000034 -1567.61710860 10 1.561262646045e+03 -7.997618131259e+03 2.708300145013e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854290189. IVT= 268020 IEndB= 268020 NGot= 4160749568 MDV= 3318279188 LenX= 3318279188 LenY= 3318196951 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.294316 -18.811263 -18.811214 -18.760909 -18.760885 -14.221853 -14.037611 -14.023105 -14.020913 -13.990654 -13.985840 -10.034606 -10.017283 -9.992962 -9.976054 -9.963092 -9.956179 -9.956121 -9.954914 -9.954843 -9.953723 -9.935291 -9.933769 -9.923735 -9.920899 -7.886252 -5.906105 -5.904171 -5.903364 -1.120790 -0.965696 -0.965565 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105.852919 105.838597 495.493541 1.561262646045D+03 PT10083.100S Mon May 1 21:45:49 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S O O O O N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 1.029294 -0.559538 -0.562068 -0.194042 -0.194892 0.031947 -0.101556 -0.604927 -0.112816 -0.645134 -0.641997 -0.156971 -0.124590 -0.217872 -0.234954 -0.211268 -0.197787 -0.370819 -0.371299 -0.349410 -0.351185 0.397267 0.316665 -0.020190 0.258847 0.272521 0.269257 0.288785 0.288620 0.270416 0.242437 0.297667 0.296942 0.325928 0.333915 0.342396 0.302489 0.350126 0.307794 0.00000 -14.22185 -14.03761 -14.02310 -14.02091 -13.99065 -13.98584 -10.03461 -10.01728 -9.99296 -9.97605 -9.96309 -9.95618 -9.95612 -9.95491 -9.95484 -9.95372 -9.93529 -9.93377 -9.92373 -9.92090 -7.88625 -5.90611 -5.90417 -5.90336 -1.12079 -0.96570 -0.96557 -0.93255 -0.89144 -0.87520 -0.83702 -0.82563 -0.82122 -0.79758 -0.78726 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0.37774 0.36379 1.15953 0.83063 0.86549 0.69489 0.91116 1.05352 1.03397 -0.00434 0.35718 0.29308 1.15905 0.83139 0.82154 0.71976 0.96043 1.11057 1.08816 0.17749 0.39799 0.35493 1.15911 0.83128 0.82672 0.73277 1.04595 1.06955 1.02990 0.28458 0.35876 0.29248 1.17441 0.81392 0.74100 0.58452 0.79094 0.84628 0.94441 0.03349 0.18616 -0.01577 1.17451 0.81384 0.75053 0.58420 0.80328 0.80018 0.94425 0.12883 0.09558 -0.00886 1.17439 0.81403 0.75412 0.54929 0.88436 0.78988 0.93729 0.04273 0.17142 0.12243 1.17439 0.81405 0.75496 0.54044 0.89050 0.78474 0.93751 0.04670 0.16252 0.11910 1.17438 0.81405 0.75509 0.55385 0.83229 0.83972 0.94264 0.09810 0.08978 0.10256 1.17438 0.81405 0.75521 0.55390 0.82925 0.83190 0.95323 0.08668 0.06552 0.13733 1.17435 0.81407 0.74797 0.54604 0.88714 0.81080 0.92432 0.10142 0.21764 0.15604 1.17438 0.81404 0.75213 0.55433 0.88338 0.80235 0.92682 0.09741 0.21304 0.16086 1.17439 0.81405 0.75724 0.56201 0.83247 0.82976 0.94840 0.15000 0.14309 0.12667 1.17439 0.81405 0.75738 0.56175 0.83568 0.83587 0.93879 0.15540 0.15520 0.10808 1.17442 0.81401 0.77184 0.36129 0.80249 0.80453 0.95798 0.07855 0.07512 -0.23192 1.17445 0.81407 0.76838 0.37462 0.82757 0.79624 0.93376 -0.00908 0.14801 -0.13222 1.17447 0.81440 0.78338 0.22501 0.87206 0.83328 0.81284 0.02631 0.15113 0.12107 1.17449 0.81450 0.78717 0.17605 0.86521 0.81107 0.83638 0.00881 0.13428 0.14151 0.50778 0.21643 0.50779 0.21670 0.50488 0.20587 0.50489 0.20590 0.51318 0.20857 0.51250 0.23240 0.50504 0.20000 0.50497 0.19982 0.48697 0.17758 0.49049 0.16910 0.48536 0.17035 0.49326 0.19275 0.44366 0.12885 0.49432 0.20650 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S O O O O N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.872613 -0.532827 -0.532383 -0.200369 -0.199639 0.025598 -0.312916 -0.631456 -0.195110 -0.621324 -0.631100 -0.099370 -0.086340 -0.239950 -0.224915 -0.202472 -0.201452 -0.379787 -0.378729 -0.338059 -0.336587 0.391704 0.304211 0.186040 0.250524 0.275787 0.275505 0.289250 0.289210 0.278257 0.255092 0.294967 0.295216 0.335443 0.340411 0.344292 0.313998 0.427487 0.299180 0.00000 4.32759585e+00 1.60221017e+00 1.41434630e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.9997 4.0724 0.3595 11.7348 -119.7185 -182.8349 -142.0045 16.0807 9.5329 -2.1109 28.4675 -34.6489 6.1815 16.0807 9.5329 -2.1109 882.7174 98.6889 -32.3444 130.0195 -35.9079 100.3427 43.2053 23.4144 -33.3353 -30.5404 -12281.1478 -2880.9695 -1026.5903 1343.8038 637.5777 -273.1355 118.3988 -78.7295 151.6264 -3507.9029 -2689.4038 -676.8164 3.5170 -109.1224 -97.0837 0 -1567.6171086 7.811E-9 2.009E-5 21.1648598,-25.7606284,4.5957686,11.9556367,7.087505,-1.5693696 C01 [X(C14H14N6O4S1)] 4.3275958 1.6022102 0.1414346 @ 0.000005664 0.000005362 0.000015744 0.000005128 -0.000003901 0.000008133 -0.000004729 -0.000008224 -0.000017736 -0.000008962 0.000013647 -0.000022005 -0.000009442 0.000017436 0.000011783 0.000003325 -0.000026600 -0.000002030 0.000008577 0.000038075 -0.000039394 -0.000033035 0.000022421 -0.000014174 -0.000010413 -0.000025131 0.000036954 0.000025810 -0.000028850 -0.000035807 0.000089235 0.000024383 -0.000000992 0.000001309 0.000010708 0.000019426 -0.000007644 0.000018805 0.000002544 0.000028387 0.000008034 -0.000021276 -0.000020949 -0.000002727 -0.000018064 0.000000768 -0.000001737 0.000002291 -0.000006967 0.000006486 0.000000528 -0.000019858 -0.000024882 -0.000020589 0.000026600 0.000017640 -0.000013158 0.000005065 -0.000003661 -0.000015403 0.000003247 -0.000001428 0.000012509 0.000030801 -0.000025980 0.000001448 -0.000031144 -0.000019805 0.000064213 0.000013197 -0.000035240 -0.000023482 -0.000012838 0.000053243 0.000020759 -0.000007997 -0.000007789 0.000011395 0.000002715 0.000001184 0.000000551 0.000002973 -0.000006215 0.000004946 0.000005286 -0.000007289 -0.000005108 0.000007026 0.000013815 0.000008925 -0.000004672 0.000006205 -0.000004593 -0.000005381 0.000003452 0.000006444 -0.000005704 0.000006669 -0.000011195 0.000010809 -0.000010945 0.000002234 0.000004444 0.000000106 0.000008177 -0.000005892 0.000000892 -0.000002007 -0.000016208 0.000016883 0.000019284 -0.000059449 -0.000031671 0.000013136 -0.000009084 -0.000013373 -0.000004410 348.2525999999998 AuxInfo=1/0/N:18,19,20,21,14,15,16,17,23,22,12,13,25,24,10,11,8,7,9,6,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(15,16)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2,21.1,22.1,23.1,24.1/rA:39SO1O1O1O1NN2NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;s4s5;;;;;;s1;s1;s12;s12;s13;s13;s14;s15;s16;s17;s6s20s21;s7s18s19;s7s8s9;s9s10s11;s14;s15;s16;s17;s18;s19;s20;s21;s8;s8;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000030187 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H14N6O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.2525999999998 0 1 AuxInfo=1/0/N:18,19,20,21,14,15,16,17,23,22,12,13,25,24,10,11,8,7,9,6,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(15,16)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2,21.1,22.1,23.1,24.1/rA:39SO1O1O1O1NN2NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;s4s5;;;;;;s1;s1;s12;s12;s13;s13;s14;s15;s16;s17;s6s20s21;s7s18s19;s7s8s9;s9s10s11;s14;s15;s16;s17;s18;s19;s20;s21;s8;s8;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21578.inp" -scrdir="/scratch/" chk=000030187-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 000030187 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000037 0.079909 0.027594 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.068762e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2160.4381806597 286 668 286 94 94 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.2525999999998 AuxInfo=1/0/N:18,19,20,21,14,15,16,17,23,22,12,13,25,24,10,11,8,7,9,6,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(15,16)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2,21.1,22.1,23.1,24.1/rA:39SO1O1O1O1NN2NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;s4s5;;;;;;s1;s1;s12;s12;s13;s13;s14;s15;s16;s17;s6s20s21;s7s18s19;s7s8s9;s9s10s11;s14;s15;s16;s17;s18;s19;s20;s21;s8;s8;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.638675 0.000000 1.638435 2.891688 0.000000 6.841930 7.205444 7.650246 0.000000 6.843056 7.650603 7.207460 2.281035 0.000000 6.143339 6.755412 6.756016 1.290431 1.290198 0.000000 6.087449 6.769783 6.733689 10.467010 10.449895 9.900485 0.000000 6.954166 7.393963 8.000031 9.888652 10.255081 9.583097 2.414934 0.000000 8.348972 8.867125 9.114805 12.013665 12.160191 11.592077 2.410019 2.302432 0.000000 10.261873 10.803290 10.830646 14.263147 14.280758 13.783998 4.210961 4.608063 2.315826 0.000000 8.345106 9.023007 8.713022 13.006989 12.840532 12.386612 2.606019 4.213393 2.401922 2.375169 0.000000 1.876726 2.842616 2.840810 7.581637 7.582360 6.911490 4.212146 5.205080 6.483201 8.395756 6.523815 0.000000 1.908444 2.826209 2.825954 4.970891 4.971669 4.235265 6.895751 7.305140 9.011844 11.087760 9.333992 3.012116 0.000000 2.830890 3.102957 4.093614 7.884853 8.234984 7.416633 3.776179 4.340032 5.785596 7.806553 6.192286 1.405701 3.792036 0.000000 2.831006 4.094572 3.097706 8.241618 7.892331 7.423465 3.725686 5.184917 6.110622 7.842135 5.802719 1.407418 3.795905 2.472461 0.000000 2.851878 3.069110 4.072546 4.178393 4.808141 3.782983 7.420606 7.405758 9.334417 11.521559 9.966274 3.790294 1.404576 4.116249 4.807392 0.000000 2.852400 4.074660 3.071594 4.808267 4.179879 3.783554 7.385392 7.919522 9.529077 11.536091 9.720192 3.785200 1.404526 4.797158 4.113905 2.478565 0.000000 4.142213 4.489683 5.220439 8.777955 9.092437 8.328503 2.502587 3.079408 4.385659 6.424493 4.943661 2.415832 5.005917 1.407993 2.841740 5.317126 5.855539 0.000000 4.138820 5.217388 4.482041 9.100167 8.786891 8.336354 2.425912 4.184565 4.805751 6.468256 4.447935 2.412780 5.007808 2.836994 1.405686 5.865542 5.312713 2.460233 0.000000 4.167705 4.453701 5.197282 2.768930 3.650875 2.494413 8.351235 8.094614 10.134131 12.366966 10.921382 5.013051 2.414233 5.324174 5.877434 1.410131 2.852916 6.395119 6.861008 0.000000 4.168179 5.198895 4.455714 3.651488 2.770296 2.495151 8.320004 8.567770 10.313988 12.380595 10.697109 5.009304 2.414301 5.867230 5.324585 2.852955 1.410262 6.849921 6.394344 2.481511 0.000000 4.655036 5.320640 5.320804 2.382478 2.382461 1.488310 8.733756 8.621274 10.569818 12.746784 11.231382 5.487041 2.746981 6.056165 6.062221 2.426524 2.426580 7.054177 7.060467 1.412990 1.412998 0.000000 4.689601 5.411405 5.407474 9.358694 9.358175 8.764867 1.401558 2.937887 3.712414 5.600720 3.866738 2.813232 5.537474 2.474435 2.473301 6.103764 6.094262 1.435680 1.431445 7.106400 7.098318 7.521794 0.000000 7.009339 7.557373 7.835692 10.726831 10.884397 10.287258 1.350357 1.386010 1.383999 3.609765 2.842273 5.152197 7.631392 4.460797 4.859664 7.956410 8.176398 3.080789 3.633291 8.776111 8.976335 9.225700 2.441011 0.000000 8.889930 9.471612 9.461502 13.026833 13.022302 12.515765 2.835694 3.572537 1.349250 1.380237 1.367485 7.022339 9.723270 6.476114 6.466981 10.190976 10.175592 5.109522 5.098570 11.063597 11.049486 11.438992 4.226383 2.384219 0.000000 2.937682 2.630980 4.411717 7.683991 8.303976 7.359216 4.682818 4.905284 6.488697 8.537295 7.061879 2.174157 3.817924 1.095490 3.454840 3.825349 5.035034 2.188618 3.930992 5.068257 6.034844 6.015741 3.474594 5.202673 7.253305 0.000000 2.938139 4.413476 2.627597 8.303468 7.684269 7.358848 4.611477 6.176321 6.991735 8.595789 6.457945 2.176107 3.817312 3.455143 1.095195 5.038888 3.818559 3.936056 2.187981 6.037751 5.062972 6.014925 3.473166 5.794795 7.240285 4.342743 0.000000 2.943180 2.591661 4.387870 4.864963 5.793587 4.684269 7.352811 7.240143 9.186200 11.379221 9.895685 3.800174 2.170665 3.810719 5.027098 1.094801 3.456369 5.048338 6.014358 2.194053 3.946517 3.435186 6.047805 7.826819 10.070091 3.250076 5.420988 0.000000 2.944766 4.392200 2.597590 5.793731 4.866301 4.684671 7.290156 8.135538 9.528994 11.404501 9.457387 3.791432 2.170977 5.014076 3.800913 3.456618 1.094741 6.000745 5.035678 3.946467 2.193745 3.434981 6.030752 8.213468 10.042411 5.414586 3.236648 4.336714 0.000000 4.997482 5.067500 6.186075 9.257824 9.780631 8.939668 2.763023 2.703003 4.077237 6.140655 5.002528 3.409832 5.804849 2.167314 3.935540 5.905664 6.752092 1.095237 3.453838 6.938130 7.672388 7.723322 2.193425 2.905739 4.929174 2.517016 5.029106 5.487446 6.989653 0.000000 5.007250 6.196387 5.082119 9.773023 9.253232 8.933991 2.616459 4.604204 4.815954 6.202216 4.086982 3.414733 5.807389 3.931094 2.176476 6.757652 5.900688 3.445139 1.094399 7.674202 6.930656 7.719453 2.173519 3.844697 4.889362 5.024837 2.535252 7.000060 5.478858 4.349652 0.000000 5.045424 5.069526 6.184150 2.419205 3.968144 2.687123 8.967273 8.452273 10.593730 12.870549 11.565652 5.823026 3.422846 5.926002 6.775880 2.193778 3.945075 6.944462 7.679950 1.092829 3.458003 2.171121 7.771471 9.262856 11.603711 5.528119 7.027498 2.565062 5.038714 7.347201 8.531780 0.000000 5.045688 6.186321 5.072117 3.970268 2.422143 2.689100 8.915467 9.230760 10.892007 12.892461 11.192285 5.816706 3.422686 6.762579 5.922603 3.945167 2.193516 7.664457 6.939465 3.458349 1.092855 2.171623 7.757681 9.591488 11.579224 7.022309 5.519214 5.038820 2.563961 8.527702 7.334490 4.337952 0.000000 7.893382 8.270064 8.984441 10.373160 10.832683 10.153741 3.298206 1.017249 2.409856 4.537961 4.666703 6.182054 8.150136 5.263488 6.190852 8.147339 8.763834 4.033113 5.183118 8.743898 9.321732 9.286185 3.949283 2.060703 3.758321 5.731771 7.172596 7.957182 9.030360 3.515449 5.542402 9.010921 9.971364 0.000000 6.174789 6.624622 7.303643 8.886938 9.298219 8.592993 2.684474 1.016780 3.252095 5.567154 4.906745 4.516316 6.385202 3.657601 4.640622 6.427898 7.022490 2.588338 3.851798 7.085058 7.629276 7.630013 2.699886 2.104960 4.451295 4.186306 5.638433 6.285969 7.314254 2.357086 4.432705 7.437239 8.324499 1.766407 0.000000 10.734359 11.215212 11.418074 14.361709 14.488450 13.960351 4.701363 4.570951 2.452631 1.016860 3.274684 8.865679 11.456839 8.169405 8.410050 11.783334 11.941441 6.764075 7.052781 12.565766 12.714388 12.984129 6.070729 3.836101 2.051651 8.830916 9.219475 11.611619 11.890365 6.358807 6.868225 12.995340 13.244671 4.277916 5.576528 0.000000 10.864141 11.432091 11.320726 15.109316 15.044325 14.582393 4.887868 5.563930 3.261513 1.015708 2.629130 9.016136 11.778174 8.505432 8.379604 12.286407 12.190447 7.154638 7.005681 13.169524 13.080015 13.517426 6.260138 4.477039 2.111436 9.263826 9.062687 12.156947 11.986320 6.927793 6.638474 13.714689 13.563138 5.543225 6.498580 1.762197 0.000000 7.299552 8.021749 7.669263 12.069815 11.889045 11.425967 1.733829 3.772897 2.528438 3.276201 1.056144 5.482071 8.294480 5.219845 4.747997 8.959066 8.683825 4.030427 3.399444 9.934850 9.687162 10.239850 2.872264 2.404447 2.017879 6.135108 5.423457 8.911129 8.420615 4.241080 3.103483 10.608903 10.199683 4.425274 4.293444 4.065448 3.659918 0.000000 8.996950 9.700286 9.223479 13.873568 13.616012 13.205484 3.535909 5.229633 3.327823 2.630124 1.017796 7.228143 10.070330 6.993381 6.419584 10.778447 10.407001 5.808963 5.106285 11.762069 11.422333 12.031610 4.702178 3.860054 2.104650 7.874227 6.967735 10.724517 10.061862 5.909309 4.616781 12.445098 11.878065 5.655030 5.919383 3.635058 2.476323 1.837317 0.000000 C14H14N6O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.2525999999998 AuxInfo=1/0/N:18,19,20,21,14,15,16,17,23,22,12,13,25,24,10,11,8,7,9,6,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(15,16)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2,21.1,22.1,23.1,24.1/rA:39SO1O1O1O1NN2NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;s4s5;;;;;;s1;s1;s12;s12;s13;s13;s14;s15;s16;s17;s6s20s21;s7s18s19;s7s8s9;s9s10s11;s14;s15;s16;s17;s18;s19;s20;s21;s8;s8;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3618129 0.0729555 0.0663598 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= 16653 NPrTT= 85644 LenC2= 12621 LenP2D= 38689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.41D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 255 255 256 256 256 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1566.74567164009 -1566.84552178280 -0.099850142710 -1558.92565633319 7.919865449606 -1567.04875131818 -8.123094984988 -1567.42175977564 -0.373008457456 -1567.09113750411 0.330622271528 -1567.56117638840 -0.470038884291 -1567.60698186952 -0.045805481125 -1567.61121929248 -0.004237422951 -1567.61621264134 -0.004993348864 -1567.61680733452 -0.000594693176 -1567.61686983210 -0.000062497587 -1567.61688774801 -0.000017915903 -1567.61690782541 -0.000020077403 -1567.61694078233 -0.000032956919 -1567.61695347883 -0.000012696504 -1567.61705858658 -0.000105107750 -1567.61705824117 0.000000345410 -1567.61705847151 -0.000000230335 -1567.61705835802 0.000000113489 -1567.61705908434 -0.000000726321 -1567.61705911551 -0.000000031166 -1567.61705911765 -0.000000002146 -1567.61705911790 -0.000000000252 -1567.61705911809 -0.000000000184 -1567.61705911797 0.000000000115 -1567.61705912 26 1.561263046065e+03 -7.997618833607e+03 2.708300547765e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290085. IVT= 267916 IEndB= 267916 NGot= 939524096 MDV= 97053820 LenX= 97053820 LenY= 96971583 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= 41041 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854033980. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 1.35D+03 2.35D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 7.28D+02 7.57D+00. 117 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 1.75D+00 2.25D-01. 117 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 2.34D-03 5.62D-03. 105 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 7.11D-07 7.89D-05. 23 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 1.04D-10 8.89D-07. 3 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 2.72D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 599 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 285.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 442.200 4.144 205.574 -5.103 -21.427 208.312 677.322 8.188 410.609 -8.624 -80.431 583.633 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4015.800S Mon May 1 22:02:50 2017 -88.29432 -18.81127 -18.81122 -18.76092 -18.76088 -14.22186 -14.03761 -14.02310 -14.02091 -13.99065 -13.98584 -10.03460 -10.01728 -9.99296 -9.97604 -9.96309 -9.95618 -9.95612 -9.95491 -9.95484 -9.95370 -9.93527 -9.93376 -9.92373 -9.92089 -7.88625 -5.90611 -5.90417 -5.90337 -1.12079 -0.96570 -0.96557 -0.93255 -0.89143 -0.87520 -0.83702 -0.82562 -0.82122 -0.79757 -0.78725 -0.76315 -0.72666 -0.70762 -0.70022 -0.67304 -0.63433 -0.61113 -0.59894 -0.57751 -0.56427 -0.55370 -0.54696 -0.52776 -0.51458 -0.50967 -0.49550 -0.49254 -0.47946 -0.47824 -0.46962 -0.45063 -0.44439 -0.44021 -0.43699 -0.43615 -0.42610 -0.42255 -0.41406 -0.39982 -0.39567 -0.39212 -0.38897 -0.37734 -0.36443 -0.35801 -0.35072 -0.34055 -0.32779 -0.28786 -0.28103 -0.27844 -0.27165 -0.26710 -0.25065 -0.25025 -0.24896 -0.24531 -0.23821 -0.23775 -0.23527 -0.23181 -0.22749 -0.21645 -0.19361 -0.15085 -0.08486 -0.08284 -0.06888 -0.06469 -0.05890 -0.03683 -0.00531 0.00585 0.00802 0.03093 0.04362 0.04640 0.06241 0.06570 0.07344 0.08433 0.09074 0.09386 0.09885 0.11242 0.11973 0.12211 0.13078 0.13766 0.14348 0.14752 0.15439 0.15692 0.16421 0.17244 0.17759 0.18273 0.19630 0.20128 0.20812 0.20926 0.22222 0.23654 0.24332 0.25666 0.26026 0.26299 0.27167 0.27956 0.28832 0.29012 0.29387 0.29944 0.30296 0.31025 0.31202 0.31412 0.32397 0.32584 0.33136 0.34049 0.34305 0.35003 0.35221 0.35933 0.36152 0.36839 0.37353 0.37793 0.38342 0.38931 0.39269 0.39566 0.40008 0.40605 0.41652 0.41837 0.42117 0.43367 0.43877 0.44417 0.44739 0.45543 0.45998 0.46600 0.47665 0.48419 0.48761 0.49406 0.50591 0.51834 0.52752 0.53008 0.54673 0.55166 0.55355 0.57293 0.57511 0.58283 0.58695 0.60505 0.60838 0.61494 0.62654 0.63576 0.65267 0.65449 0.66226 0.66700 0.68150 0.68790 0.69538 0.70519 0.71335 0.72383 0.73018 0.73875 0.75903 0.77747 0.77991 0.79017 0.80401 0.81122 0.81701 0.83754 0.84702 0.85810 0.86716 0.86954 0.88117 0.88960 0.89315 0.90394 0.91003 0.93504 0.94378 0.94915 0.98303 0.99221 1.01330 1.01591 1.02960 1.03968 1.04632 1.05606 1.07856 1.11630 1.14637 1.16784 1.17019 1.17467 1.21214 1.21628 1.28939 1.31487 1.34317 1.35625 1.36360 1.39567 1.40904 1.43193 1.45031 1.45334 1.49355 1.53067 1.53815 1.73350 5.06426 5.11371 5.17621 7.46149 22.22375 22.28602 22.37460 22.43461 22.49529 22.53260 22.53672 22.55589 22.58890 22.62028 22.66982 22.69592 22.73018 22.76123 31.33093 31.41264 31.45708 31.47439 31.53511 31.57225 41.43751 41.44043 41.44825 41.54423 191.72033 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S O O O O N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.872530 -0.532802 -0.532389 -0.200352 -0.199639 0.025573 -0.312762 -0.631474 -0.195033 -0.621310 -0.631057 -0.099108 -0.086173 -0.240182 -0.224851 -0.202686 -0.201419 -0.379694 -0.378755 -0.338043 -0.336620 0.391684 0.304148 0.185836 0.250433 0.275814 0.275459 0.289313 0.289210 0.278243 0.255127 0.294988 0.295218 0.335427 0.340407 0.344291 0.313993 0.427465 0.299187 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O O O N N N N N N C C C C C C C C C C C C C C 0.872530 -0.532802 -0.532389 -0.200352 -0.199639 0.025573 -0.312762 0.044360 -0.195033 0.036974 0.095596 -0.099108 -0.086173 0.035632 0.050608 0.086626 0.087791 -0.101450 -0.123628 -0.043056 -0.041402 0.391684 0.304148 0.185836 0.250433 0.00000 4.39361474e+00 -1.36975082e+00 -3.63676202e-01 4.42199864e+02 4.14356978e+00 2.05573626e+02 -5.10343033e+00 -2.14272275e+01 2.08311995e+02 -4.3464 -0.0021 -0.0014 -0.0010 2.1066 7.3013 14.9504 21.8743 24.5175 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.9186 21.7717 24.4981 43.6888 55.9325 67.3243 68.8350 88.6451 100.3968 120.1249 142.7055 154.8385 163.7160 198.0604 199.8919 224.4356 261.3501 266.8693 289.0230 294.4519 316.7860 339.1617 362.8791 388.3582 402.3983 410.8412 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