Gaussian 09 GINC-KIMIK2031 CBGUSER 000040526 EM64L-G09RevD.01 7-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 272.2343999999998 0 1 AuxInfo=1/0/N:15,20,19,17,16,11,12,9,10,8,7,6,14,13,18,5,3,4,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34SOOO1CC3C3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s2;s5;;s7;s6;s6;s7s9;s7s10;s1;s2s13;s8;s13;s14;s3s4s8;s16;s17s19;s5;s8;s9;s10;s11;s12;s15;s15;s15;s16;s17;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23944.inp" -scrdir="/scratch/" chk=000040526.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 000040526 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 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 14 15 15 15 16 16 17 17 19 19 20 5 13 5 14 18 34 18 6 21 9 10 8 11 12 15 18 22 11 23 12 24 25 26 14 16 17 27 28 29 19 30 20 31 20 32 33 1.8151 1.7518 1.4502 1.3742 1.3592 0.9809 1.2241 1.4892 1.0965 1.3958 1.396 1.4913 1.395 1.3949 1.5423 1.5328 1.0988 1.3948 1.0869 1.3948 1.0863 1.0867 1.0867 1.3906 1.3869 1.3876 1.0956 1.0958 1.0954 1.3964 1.0855 1.3956 1.0852 1.401 1.0865 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 18 1 1 1 2 2 6 5 5 9 8 8 11 7 7 7 15 15 18 6 6 11 6 6 12 7 7 9 7 7 10 1 1 14 2 2 13 8 8 8 27 27 28 13 13 19 14 14 20 3 3 4 16 16 20 17 17 19 1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 14 34 2 6 21 6 21 21 9 10 10 11 12 12 15 18 22 18 22 22 11 23 23 12 24 24 9 25 25 10 26 26 14 16 16 13 17 17 27 28 29 28 29 29 19 30 30 20 31 31 4 8 8 20 32 32 19 33 33 89.2803 108.9111 111.8546 111.8677 110.9922 108.9132 108.0146 106.2986 110.6605 120.0654 120.0804 119.8541 120.0255 119.9857 119.9888 113.9307 112.7926 108.6638 108.1933 107.4751 105.3074 120.0751 120.6892 119.2357 120.0746 121.7942 118.1263 120.0048 120.958 119.0372 120.0025 121.1114 118.886 111.4528 127.728 120.8182 118.1709 120.8481 120.9759 110.6858 111.6367 111.2884 107.9872 107.6429 107.4235 118.6877 121.3159 119.9963 118.652 121.0465 120.3014 122.5205 113.1136 124.3642 120.4694 119.8212 119.7093 120.3964 119.8662 119.7373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 13 13 13 5 5 14 14 14 5 5 34 34 1 1 2 2 21 21 5 5 10 10 5 5 9 9 11 11 11 12 12 12 8 8 12 12 8 8 11 11 7 7 7 18 18 18 22 22 22 7 7 15 15 22 22 6 6 23 23 6 6 24 24 1 1 16 16 1 1 14 14 2 2 13 13 13 13 30 30 14 14 31 31 16 16 32 32 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 5 5 5 13 13 5 5 5 14 14 18 18 6 6 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 2 6 21 14 16 1 6 21 13 17 4 8 9 10 9 10 9 10 11 23 11 23 12 24 12 24 15 18 22 15 18 22 9 25 9 25 10 26 10 26 27 28 29 27 28 29 27 28 29 3 4 3 4 3 4 7 25 7 25 7 26 7 26 2 17 2 17 19 30 19 30 20 31 20 31 20 32 20 32 19 33 19 33 17 33 17 33 4.9998 125.7251 -112.2051 -2.7176 177.6608 -5.9356 -128.3766 112.8308 4.0908 -176.7204 0.1205 179.678 90.3931 -89.5746 -146.6308 33.4015 -30.6531 149.3791 -179.9591 -0.0115 0.0087 179.9563 179.9675 0.7906 -0.0003 -179.1772 118.7775 -117.3738 -1.0023 -61.2349 62.6138 178.9854 -179.9951 -0.0009 0.0173 -179.9885 -179.9966 -0.109 -0.009 179.8786 -51.399 68.9245 -171.0569 -177.6969 -57.3734 62.6452 69.0495 -170.6271 -50.6085 179.399 -1.053 -53.6418 125.9062 61.046 -119.406 -0.0172 179.9886 -179.9656 0.0402 0.0005 -179.8896 179.2072 -0.6829 -0.298 -179.4857 179.3536 0.1659 179.5914 -0.3335 0.0014 -179.9235 -179.397 0.5459 -0.2311 179.7119 -0.0974 179.9987 179.8286 -0.0753 0.1338 -179.9469 -179.8096 0.1098 0.0294 -179.89 179.9335 0.014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 204 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 34 34 34 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= 11628 NPrTT= 59114 LenC2= 9815 LenP2D= 31289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.32D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00221 0.00257 0.00607 0.00916 0.01629 0.01682 0.01802 0.01956 0.02099 0.02117 0.02124 0.02139 0.02147 0.02148 0.02152 0.02156 0.02158 0.02182 0.02190 0.02196 0.02202 0.02212 0.02251 0.04150 0.04816 0.05013 0.05275 0.05537 0.05602 0.06422 0.07134 0.08889 0.13578 0.15051 0.15873 0.15988 0.16000 0.16000 0.16002 0.16009 0.16015 0.16027 0.16099 0.16189 0.16263 0.16632 0.17020 0.18131 0.21967 0.22005 0.22302 0.22961 0.23190 0.24219 0.24505 0.24829 0.25046 0.25330 0.25548 0.26100 0.28522 0.29230 0.30303 0.33335 0.34054 0.34130 0.34192 0.34225 0.34287 0.34748 0.35182 0.35204 0.35217 0.35225 0.35279 0.35350 0.35417 0.35508 0.36112 0.40901 0.42161 0.42647 0.42772 0.44769 0.45737 0.46346 0.46363 0.46493 0.46910 0.47176 0.47535 0.50910 0.51367 0.51666 0.93002 RFO step: Lambda=-6.87851690D-08. 1 2 3 0.00187374 0.00000158 0.00000000 0.00000089 0.00000009 0.00000009 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.70861 3.45641 2.77892 2.67152 2.64799 1.88305 2.36345 2.83666 2.08808 2.67318 2.67847 2.90375 2.67409 2.68444 2.93133 2.88652 2.08499 2.66816 2.07299 2.65993 2.06794 2.07149 2.07110 2.67911 2.65661 2.64981 2.08507 2.08400 2.08755 2.68253 2.06799 2.67936 2.06664 2.67155 2.06917 2.06921 1.52360 1.94737 1.90747 1.84696 1.96751 1.83443 1.93876 1.90403 1.96540 2.08758 2.11319 2.08229 2.09656 2.11053 2.07560 1.94971 1.91277 1.89233 1.91944 1.91667 1.87106 2.10009 2.09294 2.09015 2.09958 2.07971 2.10384 2.10403 2.08870 2.09044 2.10469 2.08636 2.09202 1.95350 2.23308 2.09546 2.02528 2.13128 2.12550 1.91804 1.93138 1.93597 1.89615 1.89583 1.88545 2.07294 2.10793 2.10232 2.06066 2.09523 2.12729 2.13002 1.94344 2.20967 2.10533 2.08311 2.09475 2.10646 2.08249 2.09422 0.40230 2.52475 -1.61149 -0.23323 2.96034 -0.49030 -2.63115 1.47540 0.34834 -2.84341 0.03441 -3.09638 1.76032 -1.36360 -2.45330 0.70596 -0.31171 2.84755 -3.11715 0.02247 0.00708 -3.13648 3.12934 -0.02285 0.00537 3.13636 1.96220 -2.18918 -0.15221 -1.14512 0.98667 3.02365 -3.10005 0.03649 0.00796 -3.13869 3.11226 -0.04605 0.00452 3.12941 -0.98183 1.11230 -3.07849 -3.10979 -1.01567 1.07674 1.11839 -3.07067 -0.97826 1.71844 -1.41174 -2.41496 0.73803 -0.33189 2.82111 -0.01383 3.13283 3.12973 -0.00680 -0.01121 -3.13604 3.14112 0.01629 -0.00590 -3.09752 3.08833 -0.00329 3.09140 -0.05051 0.00553 -3.13638 -3.08874 0.05339 -0.00017 -3.14122 -0.00448 3.13397 3.13743 -0.00731 0.00126 -3.13519 -3.14088 0.00585 0.00108 3.13749 -3.13735 -0.00094 0.00004 -0.00001 -0.00002 0.00010 -0.00008 -0.00002 0.00005 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 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 0.00000 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 0.00034 0.00014 -0.00005 0.00026 0.00000 -0.00001 0.00005 -0.00005 -0.00001 0.00002 0.00002 0.00000 0.00003 0.00000 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0.00006 -0.00007 -0.00008 -0.00020 0.00014 0.00002 0.00010 0.00031 0.00019 0.00026 0.00017 0.00004 0.00012 0.00140 0.00148 0.00152 0.00160 0.00147 0.00155 0.00002 0.00006 -0.00001 0.00003 0.00007 0.00019 0.00006 0.00018 -0.00023 -0.00019 -0.00009 -0.00005 0.00018 0.00016 0.00001 -0.00001 0.00007 0.00007 0.00003 0.00003 0.00005 0.00001 0.00007 0.00003 0.00003 0.00001 0.00003 0.00001 -0.00007 -0.00004 -0.00003 -0.00001 0.00008 -0.00014 -0.00014 0.00011 -0.00016 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00005 0.00006 -0.00002 -0.00003 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00004 0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00008 -0.00010 0.00011 -0.00003 -0.00001 -0.00001 0.00001 0.00008 -0.00003 0.00003 -0.00002 -0.00001 -0.00008 0.00005 0.00003 -0.00011 -0.00002 -0.00003 -0.00006 0.00019 0.00004 0.00001 0.00002 -0.00002 0.00002 0.00005 -0.00007 -0.00001 0.00004 -0.00002 -0.00003 0.00003 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-0.00005 -0.00013 0.00065 0.00060 0.00060 0.00060 0.00056 0.00056 0.00000 -0.00011 0.00005 -0.00006 -0.00003 0.00002 -0.00007 -0.00002 0.00011 0.00007 0.00013 0.00042 0.00038 0.00044 0.00016 0.00011 0.00018 0.00146 0.00156 0.00139 0.00149 0.00156 0.00166 -0.00003 0.00008 0.00003 0.00014 0.00008 0.00003 0.00016 0.00010 -0.00019 -0.00016 -0.00011 -0.00008 0.00014 0.00019 0.00005 0.00009 0.00010 0.00008 0.00006 0.00005 0.00000 0.00006 -0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00007 -0.00008 3.70903 3.45642 2.77873 2.67188 2.64784 1.88303 2.36352 2.83663 2.08807 2.67321 2.67847 2.90375 2.67413 2.68439 2.93133 2.88644 2.08499 2.66813 2.07299 2.65996 2.06793 2.07149 2.07109 2.67906 2.65661 2.64975 2.08508 2.08403 2.08751 2.68255 2.06798 2.67940 2.06663 2.67155 2.06917 2.06921 1.52344 1.94720 1.90749 1.84696 1.96749 1.83415 1.93876 1.90416 1.96556 2.08761 2.11317 2.08227 2.09653 2.11058 2.07558 1.94977 1.91243 1.89233 1.91955 1.91668 1.87122 2.10008 2.09295 2.09015 2.09959 2.07969 2.10386 2.10405 2.08870 2.09042 2.10469 2.08643 2.09194 1.95361 2.23305 2.09539 2.02521 2.13123 2.12562 1.91801 1.93152 1.93591 1.89607 1.89587 1.88546 2.07295 2.10797 2.10226 2.06062 2.09533 2.12724 2.13005 1.94357 2.20950 2.10536 2.08305 2.09477 2.10643 2.08248 2.09427 0.40271 2.52514 -1.61110 -0.23334 2.96016 -0.49087 -2.63169 1.47457 0.34888 -2.84290 0.03439 -3.09630 1.75720 -1.36670 -2.45645 0.70284 -0.31457 2.84471 -3.11710 0.02247 0.00711 -3.13650 3.12926 -0.02300 0.00531 3.13623 1.96285 -2.18859 -0.15161 -1.14452 0.98723 3.02421 -3.10004 0.03638 0.00801 -3.13875 3.11223 -0.04603 0.00445 3.12938 -0.98172 1.11237 -3.07835 -3.10937 -1.01529 1.07718 1.11855 -3.07055 -0.97809 1.71990 -1.41018 -2.41358 0.73952 -0.33034 2.82276 -0.01385 3.13291 3.12976 -0.00666 -0.01114 -3.13602 3.14128 0.01640 -0.00609 -3.09768 3.08821 -0.00337 3.09154 -0.05032 0.00558 -3.13629 -3.08865 0.05347 -0.00011 -3.14117 -0.00448 3.13403 3.13739 -0.00729 0.00125 -3.13520 -3.14088 0.00586 0.00106 3.13747 -3.13743 -0.00102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000014 0.007760 0.001874 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.648630e-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 1 1 2 2 3 3 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 14 15 15 15 16 16 17 17 19 19 20 5 13 5 14 18 34 18 6 21 9 10 8 11 12 15 18 22 11 23 12 24 25 26 14 16 17 27 28 29 19 30 20 31 20 32 33 1.9625 1.8291 1.4705 1.4137 1.4013 0.9965 1.2507 1.5011 1.105 1.4146 1.4174 1.5366 1.4151 1.4205 1.5512 1.5275 1.1033 1.4119 1.097 1.4076 1.0943 1.0962 1.096 1.4177 1.4058 1.4022 1.1034 1.1028 1.1047 1.4195 1.0943 1.4179 1.0936 1.4137 1.095 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 18 1 1 1 2 2 6 5 5 9 8 8 11 7 7 7 15 15 18 6 6 11 6 6 12 7 7 9 7 7 10 1 1 14 2 2 13 8 8 8 27 27 28 13 13 19 14 14 20 3 3 4 16 16 20 17 17 19 1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 14 34 2 6 21 6 21 21 9 10 10 11 12 12 15 18 22 18 22 22 11 23 23 12 24 24 9 25 25 10 26 26 14 16 16 13 17 17 27 28 29 28 29 29 19 30 30 20 31 31 4 8 8 20 32 32 19 33 33 87.2957 111.5759 109.29 105.8232 112.73 105.105 111.083 109.0926 112.6091 119.6093 121.0769 119.3061 120.1243 120.9243 118.9229 111.7103 109.5936 108.4224 109.9758 109.817 107.2039 120.3264 119.9165 119.7571 120.2969 119.1589 120.5414 120.5521 119.6737 119.7736 120.5897 119.5397 119.8637 111.9271 127.9463 120.0611 116.0398 122.1132 121.7824 109.8958 110.6601 110.9231 108.6415 108.6232 108.0284 118.7708 120.7752 120.454 118.0672 120.0479 121.8849 122.041 111.3509 126.6048 120.6264 119.3531 120.0203 120.6914 119.318 119.9899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 13 13 13 5 5 14 14 14 5 5 34 34 1 1 2 2 21 21 5 5 10 10 5 5 9 9 11 11 11 12 12 12 8 8 12 12 8 8 11 11 7 7 7 18 18 18 22 22 22 7 7 15 15 22 22 6 6 23 23 6 6 24 24 1 1 16 16 1 1 14 14 2 2 13 13 13 13 30 30 14 14 31 31 16 16 32 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 5 5 5 13 13 5 5 5 14 14 18 18 6 6 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 2 6 21 14 16 1 6 21 13 17 4 8 9 10 9 10 9 10 11 23 11 23 12 24 12 24 15 18 22 15 18 22 9 25 9 25 10 26 10 26 27 28 29 27 28 29 27 28 29 3 4 3 4 3 4 7 25 7 25 7 26 7 26 2 17 2 17 19 30 19 30 20 31 20 31 20 32 20 32 19 33 19 33 17 33 17 23.0498 144.6572 -92.3315 -13.3632 169.6153 -28.092 -150.7539 84.5341 19.9585 -162.9154 1.9717 -177.4094 100.8589 -78.1286 -140.5638 40.4487 -17.8599 163.1526 -178.5998 1.2874 0.4057 -179.707 179.2979 -1.3093 0.3074 179.7003 112.426 -125.431 -8.7209 -65.6108 56.5322 173.2423 -177.6196 2.0907 0.4563 -179.8335 178.3191 -2.6382 0.2592 179.3018 -56.2548 63.7298 -176.3843 -178.178 -58.1934 61.6925 64.0791 -175.9363 -56.0504 98.4594 -80.887 -138.3673 42.2863 -19.0161 161.6375 -0.7923 179.4978 179.3203 -0.3896 -0.6425 -179.682 179.9731 0.9336 -0.3383 -177.4747 176.9481 -0.1883 177.1241 -2.8939 0.3168 -179.7013 -176.972 3.059 -0.0098 -179.9787 -0.2564 179.5634 179.7615 -0.4186 0.0722 -179.633 -179.9594 0.3354 0.0617 179.7649 -179.757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.2343999999998 AuxInfo=1/0/N:15,20,19,17,16,11,12,9,10,8,7,6,14,13,18,5,3,4,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34SOOO1CC3C3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s2;s5;;s7;s6;s6;s7s9;s7s10;s1;s2s13;s8;s13;s14;s3s4s8;s16;s17s19;s5;s8;s9;s10;s11;s12;s15;s15;s15;s16;s17;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.712681 0.000000 8.409143 8.436671 0.000000 6.467464 6.807778 2.266072 0.000000 1.815116 1.450212 7.854671 6.202629 0.000000 2.729272 2.378338 6.395874 4.869349 1.489168 0.000000 5.213943 4.926815 3.725811 2.825173 4.281080 2.791912 0.000000 6.641903 6.372184 2.415095 2.442579 5.772400 4.283232 1.491320 0.000000 3.523830 3.619025 5.973747 4.745494 2.499714 1.395801 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74104 1.22735 0.97778 1.00686 1.08201 0.85018 1.79776 1.80400 1.79587 0.21076 0.20956 0.21096 0.69490 0.77755 0.67224 0.50614 0.65693 0.46316 1.13233 0.85928 0.94740 0.91219 1.11290 1.21481 1.11379 0.28037 0.34741 0.29919 1.13227 0.85946 0.94972 0.86922 1.09864 1.14262 1.23957 0.29831 0.34675 0.46293 1.13249 0.85919 0.97564 0.83917 1.20353 1.15139 1.04278 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AuxInfo=1/0/N:15,20,19,17,16,11,12,9,10,8,7,6,14,13,18,5,3,4,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34SOOO1CC3C3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s2;s5;;s7;s6;s6;s7s9;s7s10;s1;s2s13;s8;s13;s14;s3s4s8;s16;s17s19;s5;s8;s9;s10;s11;s12;s15;s15;s15;s16;s17;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.754591 0.000000 7.566670 8.038900 0.000000 7.509837 7.454454 2.321048 0.000000 1.962511 1.470544 7.149146 6.960749 0.000000 2.895046 2.450287 5.745523 5.570416 1.501098 0.000000 5.404347 5.080201 3.297306 3.227885 4.346446 2.845550 0.000000 6.881286 6.570544 2.419766 2.485100 5.882629 4.381680 1.536599 0.000000 3.792018 3.667331 5.231754 5.551984 2.520446 1.414584 2.455034 3.860974 0.000000 3.576635 2.906603 5.240115 4.560424 2.541417 1.417387 2.456477 3.868234 2.443941 0.000000 4.967343 4.824989 4.042613 4.535015 3.821097 2.451850 1.415067 2.558535 1.411932 2.821347 0.000000 4.807038 4.268857 4.065265 3.257204 3.831217 2.450146 1.420543 2.573439 2.819954 1.407576 2.442278 0.000000 1.829055 2.401710 9.080939 8.689420 2.618811 3.926146 6.634343 8.142322 5.053403 4.427695 6.300881 5.809899 0.000000 2.700378 1.413706 9.124509 8.520884 2.385380 3.647750 6.345173 7.844505 4.863143 4.055210 6.084445 5.455580 1.417723 0.000000 7.840798 7.013022 3.642145 2.970781 6.597866 5.140826 2.555536 1.551194 4.768069 4.477860 3.588396 3.190549 8.869410 8.345138 0.000000 2.912744 3.701611 10.275241 9.858858 4.013975 5.317084 7.980518 9.471692 6.422597 5.747211 7.667202 7.110646 1.405816 2.446017 10.216174 0.000000 4.049966 2.464219 10.335748 9.542987 3.697975 4.886574 7.474317 8.932835 6.102342 5.150382 7.288171 6.505658 2.463791 1.402222 9.265479 2.860583 0.000000 7.219904 7.266559 1.401258 1.250684 6.580046 5.123706 2.503704 1.527482 4.813172 4.384503 3.636371 3.056753 8.547667 8.410333 2.521567 9.783321 9.523873 0.000000 4.188315 4.210128 11.376853 10.765637 4.907699 6.236788 8.914617 10.402735 7.412300 6.570967 8.663050 7.952881 2.431539 2.799280 10.992712 1.419532 2.460720 10.767427 0.000000 4.631182 3.734735 11.402741 10.622842 4.782564 6.059257 8.693958 10.163296 7.276404 6.320559 8.498802 7.691541 2.816415 2.418142 10.567060 2.461381 1.417855 10.650671 1.413726 0.000000 2.490497 2.108660 7.700778 7.737366 1.104967 2.179350 4.874173 6.379898 2.656049 3.456438 4.060284 4.618827 3.052569 2.843987 7.097499 4.339261 4.031665 7.221620 5.194387 5.069729 0.000000 7.303463 7.156576 2.408655 3.299296 6.313072 4.843313 2.156389 1.103328 4.016905 4.611743 2.607189 3.457465 8.677904 8.441556 2.187230 10.018333 9.583635 2.132481 11.010408 10.816376 6.654972 0.000000 3.916411 3.988595 5.990650 6.556128 2.726585 2.179968 3.445600 4.733096 1.096979 3.439991 2.175864 3.916907 5.166905 5.060405 5.645276 6.481088 6.292401 5.729984 7.489093 7.408305 2.411382 4.693507 0.000000 3.523836 2.632509 6.010500 5.025432 2.745443 2.172083 3.450546 4.749853 3.431872 1.094308 3.915624 2.178129 4.003353 3.561458 5.213153 5.219632 4.519097 5.089721 5.916858 5.623623 3.795510 5.586610 4.339404 0.000000 5.791725 5.772893 4.040162 4.979140 4.694507 3.442582 2.177126 2.755101 2.175385 3.917517 1.096183 3.437478 7.194759 7.020430 3.797736 8.546123 8.229540 3.898972 9.574932 9.435885 4.745520 2.342413 2.500733 5.011784 0.000000 5.545744 4.937129 4.071453 2.651602 4.711619 3.442009 2.180432 2.775102 3.915912 2.172269 3.435473 1.095979 6.419778 6.035364 3.101624 7.644149 6.971118 2.872583 8.410675 8.115380 5.583317 3.824535 5.012874 2.509451 4.343486 0.000000 7.857212 6.775752 4.494071 4.022386 6.403941 5.016852 2.773880 2.188276 4.548617 4.560558 3.471270 3.480457 8.796472 8.160825 1.103373 10.176102 9.027433 3.479929 10.895059 10.381652 6.773318 2.550629 5.316505 5.340392 3.603811 3.621234 0.000000 7.743163 6.756702 4.091911 2.743223 6.537049 5.139358 2.844712 2.197615 5.070035 4.223308 4.077874 2.957038 8.620105 8.035419 1.102807 9.924055 8.864023 2.761554 10.617107 10.141865 7.166069 3.104054 6.046429 4.759492 4.527377 2.544030 1.792069 0.000000 8.872234 8.117085 3.722726 3.196873 7.677089 6.207171 3.516207 2.202367 5.751698 5.545649 4.484979 4.216806 9.948278 9.445699 1.104684 11.288494 10.363733 2.794525 12.080015 11.662107 8.156473 2.515362 6.578372 6.264261 4.508082 4.019681 1.793388 1.786220 0.000000 3.131562 4.579150 10.463713 10.193462 4.626455 5.858128 8.429649 9.893981 6.867684 6.314680 8.083387 7.620701 2.179042 3.443479 10.762778 1.094332 3.954905 10.099837 2.187999 3.453231 4.917550 10.393376 6.878560 5.848031 8.914382 8.157896 10.787871 10.510761 11.810045 0.000000 4.859473 2.713549 10.543416 9.625273 4.111031 5.127777 7.539902 8.939536 6.304288 5.303846 7.411482 6.573139 3.449848 2.167472 9.092676 3.954014 1.093617 9.627451 3.461316 2.201000 4.407443 9.615735 6.535628 4.684894 8.344556 6.990356 8.773850 8.654487 10.179044 5.048339 0.000000 5.083222 5.304901 12.322060 11.711914 5.962716 7.293160 9.955294 11.436178 8.453628 7.610960 9.706389 8.980393 3.422503 3.894222 12.048588 2.176656 3.450758 11.745126 1.094956 2.178638 6.215698 12.045069 8.501902 6.930715 10.609033 9.405878 11.973774 11.656029 13.130724 2.510961 4.367428 0.000000 5.724745 4.630443 12.364935 11.478782 5.779597 7.022815 9.603124 11.047931 8.241636 7.225236 9.445457 8.567369 3.911372 3.411281 11.353099 3.451583 2.174788 11.555173 2.178333 1.094981 6.030257 11.729309 8.375426 6.483503 10.385813 8.934208 11.135270 10.879626 12.442645 4.355630 2.531825 2.508863 0.000000 7.949708 8.584211 0.996466 2.397196 7.725638 6.375803 4.088481 3.287890 5.995073 5.767355 4.899693 4.631653 9.461482 9.586437 4.390861 10.583183 10.791478 1.969520 11.698059 11.790550 8.348615 3.392026 6.773940 6.420367 4.970614 4.480455 5.329355 4.680855 4.396435 10.708937 11.045889 12.600614 12.753208 0.000000 0.8750992 0.1185438 0.1166304 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= 230 230 230 230 230 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11628 NPrTT= 59114 LenC2= 9614 LenP2D= 30504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.60D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 227 227 227 227 227 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1240.23948103969 -1240.24274897415 -0.003267934462 -1240.53094442026 -0.288195446106 -1240.34145563087 0.189488789388 -1240.63239232591 -0.290936695044 -1240.64865866368 -0.016266337760 -1240.65113051420 -0.002471850523 -1240.65124275951 -0.000112245307 -1240.65125698076 -0.000014221254 -1240.65121949540 0.000037485358 -1240.65121881315 0.000000682255 -1240.65122001212 -0.000001198975 -1240.65122013183 -0.000000119707 -1240.65122018301 -0.000000051183 -1240.65122018835 -0.000000005336 -1240.65122018865 -0.000000000303 -1240.65122018866 -0.000000000010 -1240.65122018866 0.000000000000 -1240.65122019 18 1.236925861620e+03 -6.046872673599e+03 2.001799708901e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.13062207e-01 -1.38002191e-01 2.96160633e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003342413 0.000933248 -0.049626806 0.000865687 -0.002454395 0.002993285 -0.028666608 -0.008227581 0.010389658 0.023449735 0.027616516 -0.022960781 -0.029735756 -0.030428845 0.022757514 0.000114228 -0.004886499 -0.000006100 -0.010390332 0.003633662 -0.000387560 -0.022862282 0.003870068 0.000083203 0.000320078 -0.007649089 -0.002846962 -0.001825197 0.012564409 0.004360467 -0.000757222 -0.005965761 -0.004030908 0.007978676 0.004830906 0.004115782 0.010983274 0.005426501 -0.001058704 0.017719267 0.011472765 0.019862372 -0.002842368 -0.002749663 0.006276273 0.003060066 0.003380413 -0.010729699 0.001370865 0.000226043 0.012748037 0.012663317 -0.023868911 0.012188734 0.010692343 0.007730090 0.001785519 0.008767015 0.006444436 0.001395698 0.000196419 -0.006071299 -0.002357207 -0.004362369 -0.004926426 -0.001588686 0.003448606 -0.005830980 -0.002316755 0.006643526 -0.000023648 0.001752231 -0.006139627 -0.002694494 -0.001929330 -0.003178245 0.004644526 0.001389883 0.002919618 -0.004430748 0.002220088 0.003617962 0.003946677 0.002591112 -0.004791445 0.001186048 -0.001426163 -0.000122984 0.000230680 -0.006192999 -0.002906245 -0.002507480 0.005232543 0.004306931 0.003017159 -0.002395373 0.003381290 0.002065025 0.004112688 -0.000575811 0.009496649 -0.006401054 0.049626806 0.010804333 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1240.67782884788 -1240.67787688778 -0.000048039901 -1240.67787682469 0.000000063095 -1240.67787710600 -0.000000281312 -1240.67787720463 -0.000000098631 -1240.67787722095 -0.000000016324 -1240.67787722161 -0.000000000662 -1240.67787722166 -0.000000000047 -1240.67787722169 -0.000000000029 -1240.67787722 9 1.235480799434e+03 -5.958736898407e+03 1.958525657685e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.097223 -18.817997 -18.808511 -18.773953 -10.043730 -10.001439 -9.971554 -9.943334 -9.937014 -9.931932 -9.929296 -9.920814 -9.918010 -9.917180 -9.915098 -9.913942 -9.912857 -9.912069 -9.910220 -9.898833 -7.698149 -5.720941 -5.717374 -5.707102 -1.023447 -0.990387 -0.943411 -0.799168 -0.787289 -0.754047 -0.729008 -0.701487 -0.687251 -0.678759 -0.654641 -0.619358 -0.599742 -0.566149 -0.556263 -0.551050 -0.537605 -0.520785 -0.475706 -0.470342 -0.456873 -0.446831 -0.433038 -0.432218 -0.417250 -0.407860 -0.404054 -0.396784 -0.392680 -0.385050 -0.372387 -0.366555 -0.359742 -0.357164 -0.347465 -0.340428 -0.334574 -0.326598 -0.321159 -0.312638 -0.306893 -0.305180 -0.302742 -0.282811 -0.280874 -0.260352 -0.242369 -0.237630 -0.227698 -0.215556 -0.182968 -0.073478 -0.054726 -0.049266 -0.042578 -0.034191 -0.021861 0.032095 0.035289 0.052188 0.085580 0.087751 0.092127 0.095785 0.111297 0.114708 0.119352 0.123096 0.131323 0.139246 0.143229 0.146541 0.150282 0.155642 0.161071 0.168139 0.168643 0.171801 0.176125 0.191881 0.207787 0.219543 0.226659 0.229576 0.230815 0.239643 0.242694 0.259825 0.260098 0.267202 0.269031 0.275745 0.279613 0.293727 0.305751 0.325166 0.328958 0.331110 0.337438 0.339578 0.344517 0.347463 0.353820 0.357209 0.361018 0.365243 0.370427 0.379370 0.382022 0.386985 0.391991 0.399100 0.401990 0.405161 0.416027 0.419130 0.422018 0.428293 0.430054 0.440489 0.447591 0.455781 0.465694 0.472848 0.483686 0.488648 0.504002 0.514359 0.519010 0.522102 0.532571 0.568410 0.585504 0.592394 0.608538 0.610468 0.613571 0.621873 0.626218 0.652884 0.660070 0.674021 0.694200 0.708035 0.713697 0.722691 0.734934 0.745459 0.778272 0.796637 0.808620 0.823148 0.837953 0.844029 0.860240 0.895549 0.906962 0.920558 0.921928 0.931462 0.946151 0.963499 0.970754 0.987665 0.990536 1.009495 1.018097 1.046829 1.056415 1.090999 1.099544 1.109019 1.117826 1.128574 1.165843 1.178313 1.178933 1.200602 1.220840 1.277602 1.302576 1.335819 1.402134 1.450731 1.479650 1.608791 1.695826 1.780508 5.131029 5.144839 5.227998 7.453447 22.269695 22.313862 22.433339 22.511597 22.519306 22.559918 22.565794 22.579762 22.604644 22.628840 22.652212 22.657633 22.664257 22.734852 22.766866 22.780935 41.445362 41.531679 41.552894 191.709321 121.096005 29.116067 29.115894 29.117016 15.957132 15.958687 15.955124 15.954049 15.956330 15.955421 15.954431 15.954516 15.954518 15.955612 15.954115 15.954886 15.954036 15.956522 15.956448 15.956875 18.392888 17.454294 17.458860 17.473561 2.511731 2.472986 2.855893 1.492512 1.602558 1.596068 1.783828 1.643163 1.604388 1.725126 1.794726 1.577268 1.824032 1.410545 1.701836 1.661886 1.664231 1.509981 1.458394 1.179470 1.564182 1.388030 1.445710 1.465498 2.137922 1.419742 1.369144 1.300593 1.429331 1.203220 1.374006 1.400211 1.628438 1.787601 1.347189 1.379414 1.472954 1.375010 1.405820 1.528554 1.446223 1.871764 1.658080 2.355466 1.805992 1.336106 2.189015 1.161069 1.529829 1.571600 1.808777 1.850603 2.149618 1.416577 1.455258 1.628122 1.940183 1.747100 2.125973 2.345420 1.189288 1.392298 1.507528 1.668233 1.185761 1.953353 1.520513 1.521256 1.149804 1.279877 1.264554 1.336626 1.356099 1.431945 1.514865 1.304467 1.451208 1.689515 1.579488 1.422481 1.236695 1.067111 1.107058 1.586392 1.380945 1.614793 1.387439 1.547449 1.311918 1.356205 1.407397 1.417775 1.392126 1.532691 1.448547 1.766809 1.457209 1.598943 1.516761 1.740692 1.847467 1.860113 1.535602 1.805052 1.596075 1.798999 1.819512 2.081778 2.068858 2.062831 2.067247 1.878551 1.583426 1.716098 1.980639 1.994282 2.130965 2.245738 1.886969 1.943172 2.202207 2.088618 1.909688 2.032025 2.557240 1.957087 2.122619 2.162566 2.027368 1.863175 2.127326 2.315302 2.183456 2.224291 3.399368 2.715384 2.721259 2.991528 2.079581 2.056551 2.448014 2.227909 2.642708 2.335979 2.646698 2.504182 2.333074 2.320795 2.612860 2.844545 2.586259 2.570481 2.807735 2.685518 2.680022 2.810212 2.955811 2.915933 2.930743 2.864473 2.874770 2.683490 2.901261 3.063991 3.074890 2.989856 3.078956 3.066146 3.123275 2.806619 2.804033 2.878318 2.669288 2.711255 2.845821 2.743071 2.623961 2.720154 2.659181 2.749172 2.793899 2.947112 2.870175 2.896808 3.012651 4.747686 5.215533 5.454538 13.838922 13.890610 13.859492 29.773869 57.407799 57.408346 57.401157 57.408350 57.408528 57.406461 57.407202 57.405731 57.397513 57.394242 57.392590 57.394887 57.383973 57.400547 57.382817 57.383398 105.854427 105.841724 105.841445 495.269842 1.235480799434D+03 PT5304.200S Sun May 7 03:48:09 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 S O O O C C C C C C C C C C C C C C C C H H H H H H H H H 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0.09268 0.29191 0.09526 1.17435 0.81401 0.75452 0.38393 0.88372 0.90769 0.81298 -0.21196 -0.23223 0.14540 1.17443 0.81395 0.75671 0.40534 0.88177 0.90021 0.78890 -0.16757 -0.19137 0.13027 1.17426 0.81401 0.72250 0.66112 0.87786 0.88515 0.88694 0.09417 0.12831 0.08242 1.17438 0.81402 0.75095 0.56737 0.92257 0.90768 0.78292 0.10497 0.17650 0.23242 1.17439 0.81395 0.75219 0.57647 0.93492 0.90291 0.77183 0.08754 0.14147 0.20126 1.17438 0.81402 0.75024 0.56778 0.92555 0.90194 0.78698 0.14335 0.15622 0.22470 1.17437 0.81399 0.75072 0.56751 0.92010 0.91657 0.78191 0.02990 0.17836 0.23829 1.17437 0.81399 0.73746 0.66625 0.88091 0.84100 0.87380 0.07371 0.25884 0.04323 1.17443 0.81395 0.77564 0.26898 0.78544 0.83377 0.92506 -0.04393 0.14757 -0.17685 1.17425 0.81434 0.72580 0.70138 0.92649 0.93933 0.83986 0.21661 0.23139 0.12251 1.17437 0.81413 0.75119 0.53934 0.87896 0.79404 0.94297 0.00904 0.20877 0.16046 1.17434 0.81414 0.74899 0.54336 0.88975 0.80527 0.93631 0.05281 0.22336 0.18192 1.17472 0.81386 0.81052 0.25983 0.72304 0.90496 0.78255 0.16474 0.09512 0.09212 1.17440 0.81420 0.75401 0.52314 0.91249 0.78921 0.90477 0.14799 0.23926 -0.01753 1.17441 0.81420 0.75555 0.51466 0.90449 0.77877 0.92028 0.09397 0.22043 0.02958 0.51382 0.19438 0.51297 0.23899 0.51511 0.24868 0.51227 0.22885 0.51575 0.24638 0.51214 0.22298 0.50957 0.25967 0.50870 0.24787 0.51021 0.26579 0.51405 0.24203 0.51122 0.23379 0.51518 0.25520 0.51521 0.25353 0.47274 0.15005 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 S O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.211783 -0.249837 -0.407182 -0.236601 -0.558803 0.567597 0.507370 -0.326732 -0.433785 -0.356933 -0.445177 -0.371717 -0.363569 0.495954 -0.691977 -0.273267 -0.370254 0.178543 -0.241937 -0.206327 0.291798 0.248034 0.236212 0.258877 0.237866 0.264883 0.230765 0.243425 0.224004 0.243920 0.254986 0.229618 0.231255 0.377208 0.00000 -1.75954654e-01 -6.68794321e-01 -1.04249103e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4472 -1.6999 -0.2650 1.7776 -104.7937 -123.5075 -120.4062 8.3004 3.8493 -2.6292 11.4421 -7.2717 -4.1704 8.3004 3.8493 -2.6292 8.1880 -55.3551 23.1475 -3.8416 10.0090 -10.1300 -4.1333 9.8576 -7.0141 19.2073 -9387.4824 -808.3228 -945.7936 177.9563 348.0364 -11.8546 3.5076 223.9316 -34.5740 -1947.5468 -1676.9773 -281.3618 -183.9820 110.2809 -51.3608 0 -1240.6778772 6.683E-9 2.981E-5 8.5069123,-5.4063457,-3.1005665,6.1711464,2.8618684,-1.9547363 C01 [X(C16H14O3S1)] -0.1759547 -0.6687943 -0.1042491 @ 0.000028627 0.000019366 -0.000041069 -0.000114993 -0.000030058 0.000022542 0.000021966 0.000035259 0.000064193 0.000011249 0.000042524 0.000033242 0.000008427 -0.000015157 0.000049555 0.000010485 0.000003615 -0.000004911 0.000022864 0.000051225 0.000002861 -0.000067779 0.000008109 0.000006888 -0.000018999 0.000000679 -0.000006905 0.000017692 -0.000013841 0.000011418 0.000004695 -0.000011559 -0.000005841 -0.000032863 -0.000002036 -0.000009517 -0.000038400 -0.000013461 0.000030203 0.000134162 0.000055824 -0.000065972 -0.000001482 -0.000009013 -0.000008668 -0.000006514 -0.000001348 -0.000007309 -0.000041822 -0.000017042 0.000005435 0.000000348 -0.000086097 -0.000107394 0.000001323 -0.000000774 0.000001750 0.000014647 0.000004536 0.000008140 0.000002114 0.000004346 0.000003515 0.000008182 -0.000006743 -0.000009786 -0.000000105 0.000000937 -0.000006833 -0.000004366 0.000000897 0.000005601 0.000004515 -0.000002061 -0.000004006 0.000008039 -0.000003779 0.000003135 0.000005681 -0.000003688 0.000001343 0.000001409 -0.000002066 0.000012230 0.000009476 -0.000007049 -0.000004136 0.000005902 0.000010158 0.000005104 0.000008739 0.000000491 0.000002470 -0.000002542 0.000004749 -0.000001012 -0.000004955 -0.000003038 0.000003169 0.000004279 -0.000013906 0.000010566 272.2343999999998 AuxInfo=1/0/N:15,20,19,17,16,11,12,9,10,8,7,6,14,13,18,5,3,4,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34SOOO1CC3C3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s2;s5;;s7;s6;s6;s7s9;s7s10;s1;s2s13;s8;s13;s14;s3s4s8;s16;s17s19;s5;s8;s9;s10;s11;s12;s15;s15;s15;s16;s17;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000040526 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H14O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.2343999999998 0 1 AuxInfo=1/0/N:15,20,19,17,16,11,12,9,10,8,7,6,14,13,18,5,3,4,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34SOOO1CC3C3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s2;s5;;s7;s6;s6;s7s9;s7s10;s1;s2s13;s8;s13;s14;s3s4s8;s16;s17s19;s5;s8;s9;s10;s11;s12;s15;s15;s15;s16;s17;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24892.inp" -scrdir="/scratch/" chk=000040526-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 000040526 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 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000164 0.000037 0.016567 0.004286 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.541220e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1524.0525662548 236 548 236 75 75 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 34 34 34 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 0 272.2343999999998 AuxInfo=1/0/N:15,20,19,17,16,11,12,9,10,8,7,6,14,13,18,5,3,4,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34SOOO1CC3C3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s2;s5;;s7;s6;s6;s7s9;s7s10;s1;s2s13;s8;s13;s14;s3s4s8;s16;s17s19;s5;s8;s9;s10;s11;s12;s15;s15;s15;s16;s17;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.754591 0.000000 7.566671 8.038900 0.000000 7.509837 7.454454 2.321048 0.000000 1.962511 1.470544 7.149146 6.960749 0.000000 2.895046 2.450286 5.745524 5.570417 1.501098 0.000000 5.404347 5.080200 3.297307 3.227886 4.346446 2.845550 0.000000 6.881287 6.570543 2.419767 2.485100 5.882629 4.381680 1.536599 0.000000 3.792018 3.667330 5.231754 5.551984 2.520446 1.414584 2.455034 3.860974 0.000000 3.576635 2.906602 5.240115 4.560425 2.541417 1.417387 2.456477 3.868234 2.443941 0.000000 4.967343 4.824988 4.042613 4.535015 3.821096 2.451850 1.415066 2.558536 1.411931 2.821347 0.000000 4.807038 4.268857 4.065266 3.257205 3.831217 2.450146 1.420543 2.573438 2.819953 1.407577 2.442277 0.000000 1.829054 2.401711 9.080939 8.689420 2.618812 3.926146 6.634343 8.142322 5.053404 4.427696 6.300881 5.809900 0.000000 2.700378 1.413706 9.124510 8.520884 2.385380 3.647750 6.345172 7.844505 4.863143 4.055209 6.084444 5.455580 1.417724 0.000000 7.840797 7.013021 3.642145 2.970782 6.597865 5.140825 2.555536 1.551193 4.768068 4.477860 3.588395 3.190549 8.869410 8.345138 0.000000 2.912744 3.701611 10.275241 9.858858 4.013974 5.317083 7.980517 9.471691 6.422596 5.747210 7.667201 7.110646 1.405815 2.446016 10.216173 0.000000 4.049966 2.464220 10.335749 9.542987 3.697976 4.886574 7.474317 8.932835 6.102342 5.150382 7.288171 6.505658 2.463791 1.402222 9.265479 2.860582 0.000000 7.219905 7.266558 1.401259 1.250684 6.580046 5.123707 2.503704 1.527482 4.813172 4.384504 3.636372 3.056753 8.547667 8.410333 2.521567 9.783320 9.523873 0.000000 4.188315 4.210128 11.376854 10.765638 4.907700 6.236788 8.914617 10.402735 7.412300 6.570967 8.663050 7.952881 2.431539 2.799280 10.992712 1.419532 2.460720 10.767427 0.000000 4.631181 3.734736 11.402741 10.622843 4.782565 6.059256 8.693957 10.163296 7.276404 6.320558 8.498802 7.691541 2.816415 2.418142 10.567060 2.461381 1.417855 10.650671 1.413726 0.000000 2.490498 2.108660 7.700778 7.737367 1.104967 2.179350 4.874173 6.379898 2.656050 3.456438 4.060284 4.618827 3.052570 2.843987 7.097498 4.339261 4.031665 7.221620 5.194387 5.069729 0.000000 7.303464 7.156575 2.408655 3.299297 6.313072 4.843313 2.156389 1.103328 4.016905 4.611744 2.607190 3.457465 8.677905 8.441556 2.187229 10.018333 9.583636 2.132482 11.010408 10.816376 6.654973 0.000000 3.916411 3.988594 5.990650 6.556128 2.726584 2.179967 3.445599 4.733095 1.096978 3.439990 2.175863 3.916906 5.166905 5.060405 5.645275 6.481088 6.292401 5.729983 7.489093 7.408305 2.411382 4.693507 0.000000 3.523836 2.632509 6.010501 5.025432 2.745443 2.172083 3.450546 4.749853 3.431872 1.094307 3.915623 2.178129 4.003353 3.561458 5.213153 5.219631 4.519097 5.089721 5.916858 5.623623 3.795510 5.586610 4.339404 0.000000 5.791725 5.772892 4.040162 4.979140 4.694506 3.442581 2.177125 2.755101 2.175384 3.917517 1.096183 3.437477 7.194759 7.020430 3.797735 8.546123 8.229540 3.898973 9.574932 9.435884 4.745520 2.342413 2.500732 5.011784 0.000000 5.545744 4.937129 4.071453 2.651603 4.711618 3.442009 2.180432 2.775101 3.915912 2.172269 3.435472 1.095979 6.419779 6.035364 3.101624 7.644148 6.971118 2.872582 8.410675 8.115380 5.583317 3.824535 5.012874 2.509451 4.343485 0.000000 7.857212 6.775752 4.494071 4.022387 6.403940 5.016851 2.773879 2.188276 4.548616 4.560558 3.471270 3.480456 8.796473 8.160825 1.103373 10.176102 9.027433 3.479929 10.895059 10.381652 6.773318 2.550629 5.316504 5.340392 3.603811 3.621234 0.000000 7.743163 6.756701 4.091911 2.743223 6.537049 5.139358 2.844712 2.197615 5.070034 4.223308 4.077874 2.957038 8.620106 8.035419 1.102808 9.924055 8.864024 2.761554 10.617107 10.141865 7.166069 3.104055 6.046429 4.759492 4.527377 2.544031 1.792069 0.000000 8.872234 8.117084 3.722726 3.196873 7.677089 6.207171 3.516208 2.202367 5.751698 5.545649 4.484980 4.216806 9.948278 9.445699 1.104685 11.288494 10.363733 2.794525 12.080015 11.662107 8.156473 2.515362 6.578372 6.264262 4.508083 4.019681 1.793388 1.786220 0.000000 3.131562 4.579150 10.463713 10.193462 4.626455 5.858128 8.429649 9.893980 6.867684 6.314680 8.083386 7.620700 2.179041 3.443479 10.762777 1.094332 3.954905 10.099836 2.187999 3.453231 4.917550 10.393376 6.878560 5.848030 8.914382 8.157895 10.787870 10.510761 11.810045 0.000000 4.859472 2.713549 10.543416 9.625273 4.111031 5.127777 7.539901 8.939536 6.304288 5.303845 7.411482 6.573138 3.449848 2.167472 9.092675 3.954014 1.093617 9.627451 3.461316 2.201000 4.407443 9.615735 6.535627 4.684894 8.344555 6.990355 8.773849 8.654486 10.179043 5.048339 0.000000 5.083222 5.304901 12.322060 11.711914 5.962716 7.293160 9.955293 11.436177 8.453628 7.610960 9.706388 8.980392 3.422502 3.894221 12.048587 2.176656 3.450757 11.745125 1.094955 2.178637 6.215698 12.045069 8.501901 6.930714 10.609033 9.405877 11.973773 11.656029 13.130723 2.510960 4.367427 0.000000 5.724745 4.630444 12.364935 11.478782 5.779597 7.022815 9.603123 11.047931 8.241635 7.225235 9.445457 8.567369 3.911372 3.411280 11.353098 3.451582 2.174788 11.555172 2.178333 1.094981 6.030257 11.729309 8.375426 6.483503 10.385812 8.934207 11.135270 10.879625 12.442645 4.355630 2.531825 2.508862 0.000000 7.949709 8.584211 0.996467 2.397196 7.725638 6.375804 4.088482 3.287890 5.995073 5.767356 4.899693 4.631653 9.461482 9.586437 4.390860 10.583183 10.791478 1.969521 11.698060 11.790550 8.348616 3.392027 6.773940 6.420367 4.970613 4.480455 5.329355 4.680856 4.396436 10.708936 11.045889 12.600614 12.753208 0.000000 C16H14O3S 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 0 272.2343999999998 AuxInfo=1/0/N:15,20,19,17,16,11,12,9,10,8,7,6,14,13,18,5,3,4,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34SOOO1CC3C3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s2;s5;;s7;s6;s6;s7s9;s7s10;s1;s2s13;s8;s13;s14;s3s4s8;s16;s17s19;s5;s8;s9;s10;s11;s12;s15;s15;s15;s16;s17;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8750992 0.1185438 0.1166304 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= 11628 NPrTT= 59114 LenC2= 9614 LenP2D= 30504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.60D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 227 227 227 227 227 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1240.30314789622 -1240.26029346160 0.042854434621 -1240.55272895160 -0.292435489998 -1240.45552689686 0.097202054732 -1240.66292459679 -0.207397699921 -1240.67563391253 -0.012709315745 -1240.67762266086 -0.001988748328 -1240.67787989960 -0.000257238738 -1240.67790140921 -0.000021509611 -1240.67787279559 0.000028613619 -1240.67787174585 0.000001049736 -1240.67787325019 -0.000001504341 -1240.67787334269 -0.000000092493 -1240.67787339119 -0.000000048502 -1240.67787340187 -0.000000010684 -1240.67787340222 -0.000000000353 -1240.67787340227 -0.000000000045 -1240.67787340227 -0.000000000003 -1240.67787340 18 1.235480799953e+03 -5.958736915014e+03 1.958525675404e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 939524096 MDV= 548272610 LenX= 548272610 LenY= 548216473 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728718. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 5.23D+02 1.08D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.09D+02 2.44D+00. 102 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 6.07D-01 7.64D-02. 102 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 5.14D-04 2.00D-03. 85 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 1.67D-07 2.64D-05. 13 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 1.12D-11 2.34D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 1.99D-15 4.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 509 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.968 6.373 163.810 -23.524 -7.093 144.547 474.317 14.392 340.223 -59.467 -31.655 294.540 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2464.600S Sun May 7 03:58:39 2017 -88.09722 -18.81800 -18.80851 -18.77395 -10.04373 -10.00144 -9.97155 -9.94334 -9.93701 -9.93193 -9.92930 -9.92081 -9.91801 -9.91718 -9.91510 -9.91394 -9.91286 -9.91207 -9.91022 -9.89883 -7.69815 -5.72094 -5.71737 -5.70710 -1.02345 -0.99039 -0.94341 -0.79917 -0.78729 -0.75405 -0.72901 -0.70149 -0.68725 -0.67876 -0.65464 -0.61936 -0.59974 -0.56615 -0.55626 -0.55105 -0.53761 -0.52079 -0.47571 -0.47034 -0.45687 -0.44683 -0.43304 -0.43222 -0.41725 -0.40786 -0.40405 -0.39678 -0.39268 -0.38505 -0.37239 -0.36656 -0.35974 -0.35717 -0.34747 -0.34043 -0.33457 -0.32660 -0.32116 -0.31264 -0.30689 -0.30518 -0.30274 -0.28281 -0.28087 -0.26035 -0.24237 -0.23763 -0.22770 -0.21556 -0.18297 -0.07348 -0.05472 -0.04927 -0.04258 -0.03419 -0.02186 0.03209 0.03529 0.05219 0.08557 0.08775 0.09213 0.09578 0.11130 0.11471 0.11935 0.12310 0.13132 0.13924 0.14323 0.14654 0.15028 0.15564 0.16107 0.16814 0.16864 0.17180 0.17613 0.19188 0.20779 0.21954 0.22667 0.22958 0.23082 0.23965 0.24270 0.25983 0.26009 0.26720 0.26903 0.27575 0.27961 0.29374 0.30575 0.32518 0.32897 0.33110 0.33744 0.33958 0.34452 0.34747 0.35382 0.35720 0.36102 0.36524 0.37042 0.37936 0.38202 0.38698 0.39198 0.39909 0.40199 0.40516 0.41603 0.41912 0.42201 0.42830 0.43007 0.44048 0.44758 0.45578 0.46569 0.47284 0.48368 0.48863 0.50400 0.51437 0.51902 0.52211 0.53257 0.56840 0.58550 0.59241 0.60853 0.61047 0.61357 0.62187 0.62624 0.65290 0.66007 0.67402 0.69420 0.70802 0.71369 0.72269 0.73493 0.74546 0.77828 0.79664 0.80863 0.82315 0.83796 0.84404 0.86024 0.89554 0.90696 0.92056 0.92193 0.93146 0.94616 0.96349 0.97075 0.98767 0.99055 1.00950 1.01810 1.04683 1.05641 1.09101 1.09954 1.10903 1.11783 1.12858 1.16585 1.17832 1.17893 1.20060 1.22084 1.27760 1.30257 1.33583 1.40215 1.45073 1.47965 1.60881 1.69583 1.78051 5.13102 5.14484 5.22800 7.45345 22.26969 22.31386 22.43334 22.51160 22.51931 22.55992 22.56579 22.57976 22.60464 22.62884 22.65221 22.65763 22.66426 22.73485 22.76687 22.78093 41.44536 41.53168 41.55289 191.70932 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 S O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.211772 -0.249840 -0.407207 -0.236627 -0.558814 0.567643 0.507385 -0.326801 -0.433773 -0.356993 -0.445167 -0.371774 -0.363578 0.495987 -0.691984 -0.273264 -0.370265 0.178658 -0.241948 -0.206331 0.291797 0.248038 0.236221 0.258890 0.237882 0.264897 0.230768 0.243422 0.224009 0.243925 0.254989 0.229624 0.231252 0.377205 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O O C C C C C C C C C C C C C C C C 0.211772 -0.249840 -0.030002 -0.236627 -0.267017 0.567643 0.507385 -0.078763 -0.197553 -0.098103 -0.207284 -0.106876 -0.363578 0.495987 0.006216 -0.029338 -0.115277 0.178658 -0.012324 0.024921 0.00000 -1.74240860e-01 -8.89623927e-02 6.71422950e-01 3.01967683e+02 6.37349058e+00 1.63810166e+02 -2.35241267e+01 -7.09298611e+00 1.44547434e+02 -2.6152 -0.3969 -0.0012 0.0015 0.0020 9.8712 19.8792 29.1843 31.2811 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.7849 29.1646 31.1920 45.3272 52.9193 90.1519 128.0116 158.6325 176.1660 200.3681 213.4591 232.7339 257.6106 268.8608 324.1370 345.6433 370.0996 404.7399 418.6541 425.1093 460.8738 498.7351 528.8510 534.0399 573.0043 584.9891 603.9153 628.6190 632.1786 663.0001 678.8602 703.0843 713.4536 748.4932 751.3893 781.8253 805.8890 823.5108 836.6043 849.7067 852.6070 865.6651 927.1435 942.8529 962.5544 970.4000 986.2653 993.3507 1015.0951 1017.6245 1032.4408 1035.2728 1070.8489 1094.2542 1115.9598 1127.3866 1161.8657 1179.4222 1192.5358 1200.8319 1210.9045 1234.0289 1238.5631 1263.1170 1274.8480 1304.2799 1336.0561 1351.5755 1386.3503 1392.2282 1393.9658 1418.2063 1434.1825 1448.1521 1469.8463 1475.3644 1506.1913 1584.0548 1587.3874 1597.5814 1621.2749 1659.8930 2995.4183 3018.5053 3048.1609 3093.2913 3108.4411 3119.6621 3137.9293 3138.4043 3143.5574 3151.6823 3165.8222 3165.8724 3177.5554 3504.5655 5.9039 5.8645 6.0382 7.0662 4.5206 7.5179 5.0313 5.6432 5.5495 4.0767 1.0967 4.1286 4.2969 5.7748 6.0005 5.3955 6.9897 2.9724 4.8046 3.2228 9.4462 4.4869 4.6180 4.1870 4.1042 4.0388 3.0952 5.9733 1.7377 5.8069 5.4495 3.8828 3.9933 3.4753 1.2730 3.6996 4.6305 3.2844 3.2354 1.3912 1.4569 1.6844 1.4018 5.2322 1.4531 1.3089 1.5381 1.8119 2.8089 2.6520 3.8529 2.5831 1.5713 2.3029 1.5002 1.4742 1.2242 1.3570 1.2057 1.9518 1.8064 2.0855 1.6015 1.4520 1.5178 1.6665 1.4770 1.6704 6.5509 1.4371 2.9499 2.3892 2.3048 2.8006 1.0533 1.0532 2.5798 6.8920 6.6664 7.2449 6.2616 8.1556 1.0352 1.0878 1.0852 1.1003 1.1004 1.0877 1.0855 1.0893 1.0964 1.0908 1.0957 1.0957 1.0995 1.0639 0.0014 0.0029 0.0035 0.0086 0.0075 0.0360 0.0486 0.0837 0.1015 0.0964 0.0294 0.1318 0.1680 0.2459 0.3714 0.3798 0.5641 0.2869 0.4962 0.3432 1.1821 0.6576 0.7610 0.7036 0.7939 0.8143 0.6651 1.3907 0.4092 1.5039 1.4797 1.1308 1.1976 1.1471 0.4235 1.3324 1.7719 1.3123 1.3342 0.5918 0.6240 0.7437 0.7100 2.7404 0.7932 0.7262 0.8815 1.0534 1.7053 1.6181 2.4198 1.6312 1.0616 1.6246 1.1008 1.1039 0.9737 1.1121 1.0102 1.6583 1.5606 1.8712 1.4474 1.3649 1.4534 1.6703 1.5534 1.7978 7.4182 1.6412 3.3772 2.8312 2.7932 3.4605 1.3407 1.3507 3.4482 10.1892 9.8971 10.8945 9.6972 13.2393 5.4726 5.8396 5.9409 6.2028 6.2647 6.2370 6.2973 6.3215 6.3837 6.3838 6.4704 6.4702 6.5408 7.6984 0.1432 0.3730 1.2334 1.2346 0.6018 0.3098 2.1429 0.3432 1.4678 3.2404 0.6599 3.3533 2.7451 1.8810 0.2097 0.9169 6.1804 2.7096 11.7589 5.8071 1.2231 21.6438 12.0229 3.0516 10.7265 25.2285 34.3474 14.5097 72.6060 15.9731 30.4697 80.7812 5.1670 0.6140 100.8999 0.5842 16.2166 9.5492 26.3746 2.4231 6.6785 17.0567 7.9631 98.1105 3.9436 0.1692 2.7024 4.4475 15.6615 29.8362 33.4476 235.6463 25.2476 52.9998 18.3956 10.7404 17.9638 30.0459 7.2500 2.9122 48.9058 125.3698 0.0468 14.5026 4.2876 23.3876 20.9280 25.8249 11.4360 16.9610 14.7567 27.2359 7.2139 114.1668 9.3513 12.8169 15.9976 10.3095 1.2394 3.4122 17.8961 178.7360 27.3923 28.0022 7.1130 37.0884 16.1204 11.6904 0.9658 4.0554 18.6896 11.1162 11.6428 9.2475 13.8808 23.7710 16 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 0.00 0.20 -0.01 0.03 -0.06 0.08 -0.02 -0.24 0.05 0.17 -0.04 0.01 0.08 0.05 0.00 0.05 0.04 0.00 -0.05 0.02 0.00 -0.09 0.01 0.01 -0.04 0.01 0.00 0.09 0.06 0.00 -0.08 0.00 0.00 0.04 0.05 -0.01 -0.01 0.06 -0.02 0.00 -0.07 -0.05 -0.09 0.17 -0.02 -0.04 0.06 -0.04 -0.01 -0.19 0.04 0.04 -0.08 -0.04 -0.06 -0.07 -0.05 -0.04 -0.19 0.01 0.18 0.06 0.00 -0.21 -0.05 0.01 -0.07 0.00 0.00 0.15 0.08 0.01 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