Gaussian 09 GINC-KIMIK2035 CBGUSER 000226382 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 468.88679999999977 0 1 AuxInfo=1/0/N:11,12,22,25,17,20,14,23,26,21,24,16,19,13,15,18,4,6,3,5,1,2,10,7,8,9/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.1/rA:36ClClClClClClOOOO1CCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s7;s9;s9;s1s13;s13;s8s10s14;s2s15;s15;s3s17;s16;s4s21s22;s5s20;s19;s6s24s25;s11;s11;s12;s12;s14;s14;s17;s20;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4433.inp" -scrdir="/scratch/" chk=000226382.chk nprocshared=4 mem=7500MB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000226382 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 35 35 35 35 35 35 16 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 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 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 3 3 3 3 3 3 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 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 1 2 3 4 5 6 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 14 14 15 15 16 17 17 19 20 20 21 22 22 24 25 25 16 19 21 23 24 26 11 13 12 18 14 15 18 12 27 28 29 30 16 17 18 31 32 19 20 22 21 33 25 24 34 23 23 35 26 26 36 1.7253 1.7252 1.7289 1.729 1.7289 1.729 1.4224 1.3701 1.4312 1.3655 1.4257 1.3634 1.2234 1.5165 1.0952 1.0974 1.0952 1.0957 1.3914 1.3915 1.506 1.0958 1.0938 1.3949 1.3947 1.3948 1.3949 1.0873 1.3949 1.3948 1.0868 1.395 1.395 1.0881 1.3949 1.395 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 14 7 7 7 12 12 27 8 8 8 11 11 29 7 7 16 9 9 9 18 18 31 9 9 19 1 1 13 13 13 21 8 8 10 2 2 15 15 15 24 3 3 17 16 16 23 4 4 21 5 5 20 19 19 26 6 6 24 7 8 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 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 26 26 26 13 18 15 12 27 28 27 28 28 11 29 30 29 30 30 16 17 17 18 31 32 31 32 32 19 20 20 13 22 22 21 33 33 10 14 14 15 25 25 24 34 34 17 23 23 23 35 35 21 22 22 20 26 26 26 36 36 24 25 25 116.7687 115.4815 116.9861 109.0449 109.1393 110.3332 109.7432 109.6123 108.9551 109.0441 106.3484 111.9346 109.9791 111.8207 107.5532 121.0079 118.5095 120.4826 108.8409 110.9828 108.6143 111.0494 108.5304 108.7581 121.246 118.7518 120.0022 121.1836 119.0477 119.7686 119.7562 120.1344 120.1065 126.0678 108.9681 124.9641 120.9482 119.0545 119.9972 120.0054 119.8737 120.1187 117.7991 122.1958 120.0051 119.996 119.8868 120.1172 122.1885 117.82 119.9915 117.8038 122.1969 119.9993 120.0007 119.8947 120.1046 122.1884 117.8164 119.9952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 11 11 18 18 18 12 12 15 15 15 14 14 7 7 7 27 27 27 28 28 28 7 7 17 17 7 7 16 16 9 9 31 31 32 32 9 9 20 20 9 9 19 19 1 1 13 13 13 13 33 33 2 2 15 15 15 15 34 34 3 3 17 17 16 16 35 35 5 5 20 20 19 19 36 36 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 11 11 11 13 13 12 12 12 18 18 14 14 14 15 15 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 25 25 25 25 24 24 24 24 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 12 27 28 16 17 11 29 30 10 14 18 31 32 19 20 8 29 30 8 29 30 8 29 30 1 22 1 22 21 33 21 33 8 10 8 10 8 10 2 25 2 25 24 34 24 34 23 35 23 35 3 23 3 23 26 36 26 36 5 26 5 26 4 22 4 22 4 21 4 21 6 25 6 25 6 24 6 24 -150.9599 89.1671 -30.5215 120.0145 -59.9987 89.9956 -151.4529 -34.2623 0.0122 -179.9701 -89.3412 33.1606 152.6721 -89.9789 90.0077 59.121 -57.1323 -176.5541 178.62 62.3668 -57.055 -61.7593 -178.0126 62.5656 0.0176 179.9825 -179.969 -0.0041 -179.9766 -0.5986 0.0103 179.3884 148.9085 -31.0741 26.4468 -153.5358 -93.0519 86.9656 0.014 179.9843 -179.9724 -0.0022 -179.9716 0.5749 0.0152 -179.4384 179.9689 -0.089 0.0032 179.9453 179.9755 -0.0156 0.5972 -179.3939 179.9708 0.0146 0.0 -179.9562 179.9787 -0.026 -0.5691 179.4262 -0.0006 -179.9759 179.9901 0.0148 -179.9849 -0.0086 0.0731 -179.9505 -0.0126 -179.9811 179.9924 0.0238 -179.9807 -0.0108 -0.0246 179.9453 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 216 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 36 36 36 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= 20100 NPrTT= 97590 LenC2= 16126 LenP2D= 47407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 3.46D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00301 0.00677 0.00963 0.01667 0.01864 0.02062 0.02132 0.02150 0.02155 0.02157 0.02158 0.02159 0.02160 0.02163 0.02166 0.02168 0.02183 0.02194 0.02205 0.02277 0.02319 0.02434 0.02827 0.03332 0.04177 0.04959 0.05645 0.05847 0.06067 0.06512 0.07357 0.09550 0.11169 0.11649 0.11770 0.13908 0.14120 0.14952 0.15895 0.15995 0.16011 0.16031 0.18172 0.22592 0.22954 0.23100 0.23332 0.23871 0.23973 0.24547 0.24798 0.24862 0.24914 0.24999 0.25011 0.25031 0.25140 0.25287 0.25588 0.25766 0.26689 0.27047 0.30132 0.31324 0.32172 0.32561 0.32623 0.32631 0.32807 0.33019 0.33864 0.34164 0.34182 0.34238 0.34398 0.34964 0.35019 0.35082 0.35100 0.35309 0.35943 0.39723 0.41452 0.42054 0.42582 0.42683 0.42937 0.43226 0.46081 0.46418 0.46474 0.46513 0.46655 0.46806 0.47193 0.50077 0.52016 0.52355 0.57046 0.91081 0.95942 RFO step: Lambda=-1.43168387D-07. 1 2 3 0.00200902 0.00000295 0.00000000 0.00000076 0.00000004 0.00000004 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 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 3.41901 3.42551 3.41721 3.41441 3.41660 3.41370 2.78078 2.63247 2.81402 2.63441 2.79551 2.66675 2.36323 2.88040 2.09796 2.08935 2.07883 2.08853 2.68508 2.67552 2.89491 2.08392 2.08171 2.67672 2.66993 2.65009 2.66394 2.06362 2.65752 2.66021 2.06591 2.65922 2.66825 2.06491 2.66834 2.66509 2.06462 2.05119 2.03485 2.01346 1.87330 1.92079 1.92846 1.89456 1.94126 1.90506 1.96322 1.80972 1.90630 1.93987 1.90619 1.93717 2.04290 2.17147 2.06880 1.93463 1.94532 1.81916 1.91916 1.91782 1.92569 2.14415 2.05837 2.07863 2.08652 2.08119 2.11540 2.09785 2.11534 2.06998 2.16262 1.91294 2.20745 2.09706 2.07489 2.11112 2.09847 2.06725 2.11746 2.05961 2.11743 2.10614 2.09050 2.09797 2.09471 2.12635 2.06917 2.08764 2.06963 2.11693 2.09659 2.08434 2.10318 2.09565 2.12044 2.06557 2.09717 -3.11969 1.10488 -1.00025 3.07701 -0.06940 1.29578 -2.88993 -0.82371 0.00093 -3.12177 -1.08665 1.05714 3.13416 -1.35407 1.85669 1.12871 -0.89180 -3.03492 -3.07889 1.18378 -0.95934 -0.98267 -3.00318 1.13688 -0.02567 3.12861 3.12045 -0.00846 -3.13009 0.01513 0.00661 -3.13135 2.25359 -0.86851 0.09472 -3.02738 -2.02819 1.13291 0.04177 -3.08245 3.11343 -0.01079 3.08121 -0.05891 0.00611 -3.13401 -3.12545 0.00993 0.00349 3.13887 -3.13880 0.00010 -0.00074 3.13815 -3.11508 0.01985 0.00935 -3.13890 3.13334 -0.00015 -0.00977 3.13993 0.00010 3.13362 -3.13870 -0.00518 3.13716 0.00338 0.00177 -3.13201 0.01136 -3.13460 -3.13857 -0.00135 3.13414 -0.00321 -0.00082 -3.13817 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00006 0.00004 0.00008 -0.00004 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00003 0.00003 0.00001 0.00001 0.00002 0.00002 0.00001 0.00003 0.00001 0.00001 0.00002 0.00003 0.00001 0.00003 0.00002 0.00000 0.00002 0.00002 0.00000 0.00008 0.00000 0.00009 -0.00004 0.00000 0.00002 -0.00002 0.00003 0.00000 0.00010 -0.00003 -0.00005 -0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00005 0.00000 -0.00003 0.00002 -0.00005 0.00000 -0.00006 0.00006 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00003 0.00001 0.00005 0.00005 0.00003 -0.00001 -0.00002 -0.00005 0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00005 0.00004 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00008 0.00005 0.00003 0.00008 0.00005 0.00007 -0.00009 0.00006 0.00008 0.00003 -0.00015 0.00001 -0.00006 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00012 0.00002 0.00003 0.00000 0.00001 -0.00008 0.00006 0.00002 -0.00001 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-0.00015 -0.00001 -0.00003 -0.00022 -0.00012 -0.00035 -0.00026 0.00005 0.00003 0.00001 0.00000 0.00003 0.00002 0.00013 0.00011 -0.00003 0.00005 -0.00013 -0.00005 0.00019 0.00011 0.00020 0.00013 -0.00023 -0.00014 -0.00021 -0.00012 0.00019 0.00011 0.00021 0.00013 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00003 0.00001 -0.00004 0.00003 0.00009 0.00015 0.00011 -0.00002 -0.00006 0.00004 0.00005 0.00003 0.00002 0.00001 0.00002 0.00004 0.00002 0.00003 0.00004 -0.00002 0.00005 0.00000 0.00003 0.00002 0.00005 0.00002 0.00010 0.00002 0.00001 0.00004 0.00003 0.00002 0.00022 -0.00019 0.00003 -0.00011 -0.00002 0.00012 0.00000 0.00004 -0.00003 -0.00013 0.00009 -0.00008 0.00005 -0.00001 0.00008 0.00008 -0.00010 0.00002 -0.00002 0.00001 -0.00006 0.00010 -0.00007 0.00002 -0.00015 0.00015 0.00000 0.00003 0.00004 -0.00007 0.00004 -0.00007 0.00002 -0.00007 -0.00005 0.00011 0.00000 0.00003 -0.00003 0.00003 0.00002 -0.00005 0.00003 0.00001 -0.00004 0.00007 -0.00006 -0.00001 -0.00004 0.00007 -0.00003 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-0.00015 -0.00027 -0.00014 -0.00003 0.00010 -0.00013 -0.00008 -0.00003 0.00003 -0.00037 -0.00014 -0.00052 -0.00029 0.00047 0.00025 0.00036 0.00014 -0.00018 -0.00007 -0.00023 -0.00013 0.00028 0.00018 0.00015 0.00005 3.41911 3.42557 3.41722 3.41448 3.41666 3.41375 2.78069 2.63249 2.81414 2.63453 2.79551 2.66687 2.36315 2.88035 2.09798 2.08939 2.07884 2.08854 2.68497 2.67556 2.89498 2.08393 2.08175 2.67669 2.66997 2.65016 2.66393 2.06363 2.65756 2.66022 2.06592 2.65923 2.66828 2.06489 2.66833 2.66511 2.06462 2.05135 2.03468 2.01318 1.87331 1.92080 1.92853 1.89455 1.94125 1.90500 1.96306 1.80973 1.90625 1.94000 1.90616 1.93727 2.04304 2.17128 2.06885 1.93456 1.94543 1.81923 1.91923 1.91771 1.92561 2.14392 2.05862 2.07863 2.08655 2.08116 2.11541 2.09782 2.11535 2.07001 2.16260 1.91276 2.20764 2.09703 2.07484 2.11119 2.09841 2.06725 2.11753 2.05958 2.11747 2.10614 2.09045 2.09796 2.09476 2.12631 2.06918 2.08767 2.06958 2.11692 2.09665 2.08427 2.10319 2.09571 2.12049 2.06551 2.09718 -3.11961 1.10497 -1.00014 3.07697 -0.06951 1.29734 -2.88829 -0.82197 0.00065 -3.12126 -1.08785 1.05607 3.13309 -1.35474 1.85579 1.12866 -0.89185 -3.03516 -3.07894 1.18374 -0.95957 -0.98282 -3.00332 1.13655 -0.02579 3.12821 3.12038 -0.00880 -3.12973 0.01566 0.00692 -3.13088 2.25411 -0.86716 0.09510 -3.02618 -2.02768 1.13423 0.04160 -3.08286 3.11350 -0.01096 3.08164 -0.05858 0.00633 -3.13389 -3.12566 0.00983 0.00356 3.13905 -3.13893 0.00010 -0.00104 3.13800 -3.11535 0.01971 0.00932 -3.13880 3.13321 -0.00022 -0.00980 3.13996 -0.00027 3.13348 -3.13922 -0.00547 3.13764 0.00363 0.00214 -3.13187 0.01119 -3.13467 -3.13880 -0.00147 3.13443 -0.00303 -0.00067 -3.13812 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000023 0.007640 0.002009 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.198016e-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 1 2 3 4 5 6 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 14 14 15 15 16 17 17 19 20 20 21 22 22 24 25 25 16 19 21 23 24 26 11 13 12 18 14 15 18 12 27 28 29 30 16 17 18 31 32 19 20 22 21 33 25 24 34 23 23 35 26 26 36 1.8093 1.8127 1.8083 1.8068 1.808 1.8065 1.4715 1.393 1.4891 1.3941 1.4793 1.4112 1.2506 1.5242 1.1102 1.1056 1.1001 1.1052 1.4209 1.4158 1.5319 1.1028 1.1016 1.4165 1.4129 1.4024 1.4097 1.092 1.4063 1.4077 1.0932 1.4072 1.412 1.0927 1.412 1.4103 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 11 12 14 7 7 7 12 12 27 8 8 8 11 11 29 7 7 16 9 9 9 18 18 31 9 9 19 1 1 13 13 13 21 8 8 10 2 2 15 15 15 24 3 3 17 16 16 23 4 4 21 5 5 20 19 19 26 6 6 24 7 8 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 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 26 26 26 13 18 15 12 27 28 27 28 28 11 29 30 29 30 30 16 17 17 18 31 32 31 32 32 19 20 20 13 22 22 21 33 33 10 14 14 15 25 25 24 34 34 17 23 23 23 35 35 21 22 22 20 26 26 26 36 36 24 25 25 117.5244 116.5882 115.3629 107.3322 110.0532 110.4925 108.5505 111.2263 109.1521 112.4843 103.6892 109.2231 111.1463 109.2167 110.9918 117.0498 124.416 118.5337 110.8461 111.4584 104.2304 109.9598 109.8832 110.334 122.8506 117.9362 119.0968 119.549 119.2435 121.2035 120.1982 121.2003 118.6012 123.9088 109.6036 126.4776 120.1525 118.8822 120.958 120.2337 118.4445 121.3218 118.0068 121.32 120.673 119.7767 120.2046 120.0178 121.831 118.5546 119.6128 118.5812 121.2912 120.1259 119.424 120.5031 120.0718 121.4922 118.3483 120.159 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 13 13 13 11 11 18 18 18 12 12 15 15 15 14 14 7 7 7 27 27 27 28 28 28 7 7 17 17 7 7 16 16 9 9 31 31 32 32 9 9 20 20 9 9 19 19 1 1 13 13 13 13 33 33 2 2 15 15 15 15 34 34 3 3 17 17 16 16 35 35 5 5 20 20 19 19 36 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 11 11 11 13 13 12 12 12 18 18 14 14 14 15 15 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 25 25 25 25 24 24 24 24 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 12 27 28 16 17 11 29 30 10 14 18 31 32 19 20 8 29 30 8 29 30 8 29 30 1 22 1 22 21 33 21 33 8 10 8 10 8 10 2 25 2 25 24 34 24 34 23 35 23 35 3 23 3 23 26 36 26 36 5 26 5 26 4 22 4 22 4 21 4 21 6 25 6 25 6 24 6 -178.745 63.3051 -57.3099 176.2999 -3.9762 74.243 -165.581 -47.1949 0.0535 -178.8641 -62.2605 60.5698 179.5742 -77.5826 106.3803 64.6706 -51.0961 -173.8879 -176.4076 67.8257 -54.9661 -56.3029 -172.0696 65.1387 -1.4707 179.2562 178.7886 -0.4846 -179.3411 0.867 0.379 -179.4129 129.121 -49.7618 5.4269 -173.4558 -116.2065 64.9108 2.393 -176.6114 178.3862 -0.6182 176.5404 -3.3754 0.3501 -179.5657 -179.0752 0.5688 0.2002 179.8442 -179.8398 0.0054 -0.0425 179.8027 -178.481 1.1373 0.5358 -179.8459 179.5269 -0.0084 -0.5598 179.905 0.006 179.5434 -179.834 -0.2967 179.7463 0.1938 0.1017 -179.4509 0.651 -179.5996 -179.8266 -0.0771 179.5732 -0.184 -0.0467 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 468.88679999999977 AuxInfo=1/0/N:11,12,22,25,17,20,14,23,26,21,24,16,19,13,15,18,4,6,3,5,1,2,10,7,8,9/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.1/rA:36ClClClClClClOOOO1CCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s7;s9;s9;s1s13;s13;s8s10s14;s2s15;s15;s3s17;s16;s4s21s22;s5s20;s19;s6s24s25;s11;s11;s12;s12;s14;s14;s17;s20;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.902275 0.000000 6.243019 10.255289 0.000000 5.359186 8.839139 3.237183 0.000000 5.017602 6.243038 5.358995 4.556480 0.000000 5.109934 5.359082 7.147205 4.783493 3.237139 0.000000 3.005716 7.075475 5.048942 5.881378 5.489701 7.060324 0.000000 3.692630 5.603986 7.490353 7.956963 6.015499 7.493595 2.786080 0.000000 4.600800 3.005750 8.899971 8.414613 5.048996 5.881314 5.451017 3.504572 0.000000 5.135969 5.675915 7.919197 8.479253 5.344090 7.366930 4.293179 2.308310 2.761221 0.000000 4.019386 7.292669 5.417155 6.641689 5.416104 7.502261 1.422445 2.400991 5.132167 3.333307 0.000000 4.437810 6.973380 6.931632 7.977913 6.333268 8.238595 2.393957 1.431235 4.688166 2.718446 1.516530 0.000000 2.720032 7.093996 3.981900 4.511288 4.664406 6.109774 1.370117 3.807882 5.748916 4.968786 2.378259 3.611207 0.000000 4.083868 3.566901 8.766509 8.530015 5.741043 6.650437 4.649588 2.338710 1.425721 2.424177 4.388503 3.671885 5.225051 0.000000 4.019617 2.719763 8.161940 7.320100 3.986782 4.517950 5.316468 4.039460 1.363391 3.509254 5.213066 5.148132 5.284560 2.378154 0.000000 1.725317 6.217731 4.517704 3.987188 4.284881 5.022985 2.403594 4.190528 5.422270 5.348265 3.462624 4.440118 1.391373 5.049612 4.722427 0.000000 4.012512 8.270006 2.680303 4.026992 4.745753 6.541491 2.373487 4.907257 6.785206 5.736260 2.951334 4.416018 1.391492 6.386860 6.260137 2.415870 0.000000 4.221326 4.965311 7.923554 8.222873 5.510424 7.086132 3.761093 1.365478 2.384885 1.223410 3.145151 2.365277 4.515855 1.506040 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4.398177 0.000000 7.233663 4.126625 9.778835 10.907904 6.912044 7.877062 5.750995 3.104299 2.050143 2.867689 5.287030 4.422940 6.805022 1.101594 3.321671 7.511681 7.489862 2.169832 4.153249 4.240036 8.695031 8.712262 9.252962 5.562256 5.498259 6.087828 6.244226 5.005574 5.044050 4.506261 1.809379 0.000000 4.987584 7.647356 2.853775 4.972676 4.189774 5.578132 2.777257 4.919602 6.482181 4.853471 2.572039 4.083439 2.190646 6.400438 5.713823 3.440861 1.092022 5.190519 6.193286 4.876259 2.157226 3.915731 3.424781 4.547734 5.941945 5.140616 2.342733 2.347529 4.638035 4.469716 6.681392 7.285186 0.000000 6.510158 4.964720 6.566922 7.968316 2.915255 4.999851 4.840804 4.293212 2.611157 2.913459 4.455365 4.888226 5.081356 3.514299 2.159340 5.872647 5.106549 3.286690 3.422317 1.093235 5.911030 6.586052 6.606535 2.185609 3.920156 3.442772 5.294942 3.490141 5.883296 5.117948 4.278060 4.163946 4.872286 0.000000 2.906062 7.271794 4.984762 2.894137 5.915500 4.013790 4.567857 7.163950 8.141741 8.186744 5.871839 6.972631 3.448299 8.269855 6.896542 2.168520 3.916779 7.796035 6.268844 6.597268 3.427874 1.092702 2.175174 5.607278 5.217349 4.825324 6.149099 6.077388 6.981427 7.934477 7.941079 9.368603 5.008388 7.367697 0.000000 4.137443 2.909126 7.735253 6.907140 4.987294 2.888313 5.264855 5.781373 4.653629 6.492011 6.211682 6.644285 5.126625 5.302619 3.447004 4.582522 5.964769 5.793888 2.175111 3.919651 6.291063 5.006163 5.868126 3.436128 1.092550 2.174122 7.173779 5.986774 6.985872 7.560081 4.908658 6.266777 6.637360 5.012696 5.020636 0.000000 0.1862222 0.0974887 0.0908427 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= 298 298 299 299 299 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 20100 NPrTT= 97590 LenC2= 16086 LenP2D= 46997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 4.23D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 297 297 297 297 297 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -3674.82175715257 -3674.80190521022 0.019851942352 -3675.05947602793 -0.257570817715 -3674.77577943823 0.283696589698 -3675.19342284689 -0.417643408658 -3675.20686312302 -0.013440276133 -3675.21132298169 -0.004459858663 -3675.21156811108 -0.000245129389 -3675.21157884078 -0.000010729698 -3675.21222992934 -0.000651088569 -3675.21223753762 -0.000007608273 -3675.21223497109 0.000002566523 -3675.21223808888 -0.000003117785 -3675.21223819374 -0.000000104858 -3675.21223820042 -0.000000006680 -3675.21223820134 -0.000000000922 -3675.21223820132 0.000000000024 -3675.21223820144 -0.000000000127 -3675.21223820 18 3.665396158068e+03 -1.567045934888e+04 4.842859277883e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345310 IEndB= 345310 NGot= 983040000 MDV= 982819243 LenX= 982819243 LenY= 982711218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 8.33767600e-02 1.21059336e+00 -4.49021711e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 17 17 17 17 17 8 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 -0.032852134 0.001434240 -0.021773873 -0.031654068 0.004306014 -0.024016422 0.032390532 -0.001774728 0.020958264 0.019691200 -0.031610114 0.004345014 0.030951756 -0.004022550 0.022999117 0.023469220 -0.030564572 -0.001806104 -0.009981727 0.005594655 -0.032858581 -0.009197138 0.000882035 -0.015392337 -0.035885329 0.004315909 0.012712043 0.006158916 0.007641783 0.037526308 -0.005047898 0.010260965 0.022066359 0.021568263 0.020297054 -0.003296469 0.004491870 0.008153873 0.007134045 0.000779789 0.003803213 -0.010302322 0.011673615 -0.001057601 0.003404387 0.017474277 -0.009708790 0.006501062 0.007214760 -0.003284898 0.004059951 -0.010129167 -0.010365866 -0.023714655 0.018480146 -0.010961695 0.008878962 0.003827101 -0.000237225 0.004213851 -0.014547776 0.006722987 -0.007492764 -0.003309230 -0.003193283 -0.004615369 -0.011258859 0.011000950 -0.004708157 -0.015751238 0.006204997 -0.007513706 -0.003983042 -0.003475162 -0.004462980 -0.012928201 0.012224155 -0.002676805 0.003874770 0.007171603 0.007092359 -0.000398194 -0.003908200 0.006115392 0.000675421 0.001395005 -0.005751495 -0.001143433 -0.001211971 0.007667227 0.003379772 0.001718680 -0.006136924 -0.007129476 0.001381969 -0.000454753 0.001336467 0.003336825 0.001550944 -0.001232463 0.003826622 0.002736767 -0.000707393 -0.003342971 -0.001044236 -0.000301109 -0.002953909 -0.001944099 0.037526308 0.013299612 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3675.25151726163 -3675.25153841596 -0.000021154331 -3675.25153812294 0.000000293027 -3675.25153854098 -0.000000418041 -3675.25153858958 -0.000000048602 -3675.25153860134 -0.000000011759 -3675.25153860217 -0.000000000832 -3675.25153860235 -0.000000000179 -3675.25153860233 0.000000000025 -3675.25153860 9 3.663342315958e+03 -1.555962516043e+04 4.788890441117e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345310 IEndB= 345310 NGot= 983040000 MDV= 982819243 LenX= 982819243 LenY= 982711218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-18.825834 -18.815157 -18.793140 -10.058139 -10.005499 -10.001937 -9.999378 -9.998598 -9.996432 -9.994430 -9.991396 -9.991152 -9.989541 -9.988664 -9.987987 -9.954397 -9.948318 -9.948180 -9.946685 -9.208014 -9.205270 -9.204403 -9.200343 -9.198111 -9.197995 -7.034083 -7.031512 -7.030615 -7.026541 -7.024305 -7.024250 -7.019991 -7.019433 -7.017195 -7.016537 -7.016383 -7.015654 -7.012240 -7.011672 -7.010135 -7.009814 -7.009352 -7.009343 -1.041821 -1.006828 -0.992088 -0.962321 -0.856270 -0.850808 -0.819447 -0.813615 -0.797170 -0.791516 -0.770728 -0.765090 -0.748295 -0.718187 -0.701050 -0.694493 -0.676833 -0.664303 -0.628303 -0.596018 -0.589595 -0.564334 -0.558836 -0.533545 -0.515156 -0.492790 -0.488685 -0.482213 -0.471907 -0.469193 -0.459062 -0.457657 -0.453522 -0.435354 -0.432867 -0.422166 -0.419449 -0.416976 -0.411276 -0.403534 -0.396895 -0.386654 -0.384517 -0.377992 -0.376026 -0.369543 -0.365852 -0.350076 -0.346797 -0.339588 -0.331331 -0.321737 -0.316493 -0.311990 -0.301376 -0.299058 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S|36 H 1S|2S 0.74384 1.22401 0.97484 1.00986 1.09253 0.92708 1.79558 1.80336 1.78830 0.22793 0.22720 0.22850 0.83135 0.93189 0.73900 0.82220 0.95755 0.68310 0.74384 1.22400 0.97484 1.00992 1.09240 0.92656 1.79229 1.80266 1.79230 0.22810 0.22730 0.22806 0.79052 0.92194 0.79130 0.75484 0.95498 0.75002 0.74384 1.22400 0.97488 1.00981 1.09317 0.92375 1.79625 1.80335 1.78768 0.22789 0.22722 0.22854 0.83994 0.93164 0.73123 0.83332 0.95580 0.67000 0.74384 1.22400 0.97483 1.00992 1.09337 0.92177 1.79263 1.79108 1.80357 0.22820 0.22833 0.22709 0.79358 0.77404 0.93579 0.76873 0.73594 0.95293 0.74385 1.22400 0.97496 1.00974 1.09406 0.92660 1.79259 1.80286 1.79169 0.22802 0.22729 0.22814 0.79500 0.92500 0.78323 0.75702 0.95120 0.73834 0.74385 1.22400 0.97494 1.00977 1.09441 0.92513 1.79210 1.79218 1.80286 0.22803 0.22825 0.22705 0.78893 0.78771 0.92771 0.74613 0.75959 0.93423 1.13233 0.85933 0.94648 0.90638 1.17997 1.09369 1.15770 0.35803 0.27019 0.33404 1.13244 0.85922 0.95698 0.89170 1.05586 1.18854 1.16251 0.26592 0.39431 0.32277 1.13236 0.85935 0.94628 0.91309 1.16214 0.98940 1.26935 0.35680 0.21210 0.41851 1.13254 0.85913 0.97638 0.86573 1.21871 1.06955 1.08475 0.39906 0.38104 0.24922 1.17438 0.81414 0.74712 0.62754 0.93296 0.84319 0.82398 0.12047 0.09474 0.11010 1.17440 0.81409 0.74632 0.64882 0.72375 0.87538 0.99298 0.04861 0.11670 0.19645 1.17440 0.81400 0.77458 0.23756 0.81198 0.81657 0.92140 0.08783 -0.02446 -0.14587 1.17437 0.81407 0.74520 0.67595 0.92516 0.73805 0.94040 0.15595 0.06612 0.16682 1.17439 0.81396 0.76739 0.29714 0.81240 0.82608 0.90755 0.01597 0.07580 -0.18203 1.17440 0.81395 0.73641 0.73226 0.85159 0.91002 0.79937 0.13758 0.15992 0.02668 1.17428 0.81410 0.74611 0.51174 0.85494 0.88825 0.90680 0.06522 0.13962 0.16619 1.17467 0.81394 0.81414 0.23684 0.85282 0.76422 0.81564 0.05675 0.14214 0.04829 1.17445 0.81392 0.74137 0.71037 0.82790 0.89095 0.83104 0.10857 0.17373 0.03283 1.17436 0.81402 0.75402 0.53611 0.84921 0.85497 0.92250 0.05911 0.13397 0.20762 1.17443 0.81391 0.73722 0.70686 0.84555 0.90323 0.80120 0.10579 0.04837 -0.04294 1.17436 0.81404 0.75338 0.51260 0.83991 0.88029 0.90310 0.05661 0.14233 0.11212 1.17440 0.81398 0.73735 0.68562 0.82610 0.81725 0.91760 0.10653 0.03075 0.00547 1.17444 0.81395 0.74116 0.67441 0.83385 0.88896 0.82906 0.07734 0.09439 -0.05807 1.17435 0.81405 0.75343 0.51530 0.84967 0.85729 0.91749 0.02206 0.14337 0.13976 1.17444 0.81396 0.74146 0.67893 0.82697 0.81342 0.91171 0.08469 0.07792 -0.03291 0.51025 0.26492 0.50946 0.22321 0.50980 0.23590 0.50683 0.26150 0.50662 0.23828 0.50800 0.23389 0.51076 0.20592 0.50274 0.19307 0.50596 0.20998 0.50528 0.20831 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 Cl Cl Cl Cl Cl Cl O 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 -0.008142 -0.005893 -0.002308 0.000356 0.006426 0.013120 -0.238132 -0.230255 -0.259375 -0.236107 -0.288624 -0.337505 0.532013 -0.402098 0.491350 -0.342199 -0.267247 0.280545 -0.305129 -0.305876 -0.093632 -0.188733 -0.115050 -0.069493 -0.186774 -0.090576 0.224829 0.267333 0.254304 0.231675 0.255099 0.258114 0.283319 0.304196 0.284061 0.286412 0.00000 -3.76542174e-01 1.58993800e+00 -4.69227846e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9571 4.0412 -1.1927 4.3209 -200.9678 -176.5225 -197.4407 2.3044 2.2797 4.1655 -9.3241 15.1211 -5.7970 2.3044 2.2797 4.1655 -236.9604 241.5655 7.1173 -66.0593 98.4362 -19.9187 -47.5988 34.1885 -18.6358 17.1555 -9531.0247 -4166.0647 -2813.8143 668.8066 -34.0310 793.3809 12.3921 -12.0397 7.4142 -2200.1375 -2017.1790 -1235.0474 20.5444 -0.6222 282.9738 0 -3675.2515386 4.853E-9 3.11E-5 -6.932236,11.2421993,-4.3099633,1.7132606,1.6949126,3.0969805 C01 [X(C16H10Cl6O4)] -0.3765422 1.589938 -0.4692278 @ -0.000010616 -0.000000582 -0.000017358 -0.000002080 -0.000002822 -0.000008217 -0.000005797 0.000006345 0.000000261 0.000012053 0.000014937 0.000008240 0.000000488 0.000009255 0.000007312 -0.000005608 -0.000007344 0.000003206 0.000025819 0.000010441 0.000039121 -0.000014001 -0.000039033 -0.000069427 -0.000097484 0.000009551 0.000002162 0.000006935 -0.000022157 -0.000046257 -0.000022801 0.000000833 -0.000017156 0.000065098 -0.000013637 -0.000006127 -0.000028504 -0.000042996 -0.000091362 0.000067101 -0.000033565 -0.000074127 0.000082809 -0.000025202 0.000040775 -0.000019527 0.000038840 0.000033923 0.000015820 0.000012890 0.000017862 -0.000072838 0.000089285 0.000141678 -0.000021612 0.000001501 0.000003412 -0.000003585 0.000007070 0.000002558 0.000008278 0.000015292 0.000035693 0.000017548 -0.000014858 0.000000234 0.000017620 -0.000029098 -0.000011435 0.000012106 -0.000006860 -0.000005364 0.000000518 -0.000021018 -0.000012194 0.000022649 -0.000006989 0.000012814 0.000007663 0.000018293 -0.000007617 0.000002172 0.000003575 0.000012552 -0.000011433 0.000008711 -0.000017566 -0.000013321 -0.000005270 0.000012424 -0.000017022 -0.000002676 -0.000016478 -0.000005695 0.000019841 0.000005003 -0.000009563 0.000004598 0.000009301 0.000000279 0.000007347 0.000006636 -0.000004736 0.000001053 0.000004614 0.000001268 -0.000005553 0.000000905 468.88679999999977 AuxInfo=1/0/N:11,12,22,25,17,20,14,23,26,21,24,16,19,13,15,18,4,6,3,5,1,2,10,7,8,9/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.1/rA:36ClClClClClClOOOO1CCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s7;s9;s9;s1s13;s13;s8s10s14;s2s15;s15;s3s17;s16;s4s21s22;s5s20;s19;s6s24s25;s11;s11;s12;s12;s14;s14;s17;s20;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000226382 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H10Cl6O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 468.88679999999977 0 1 AuxInfo=1/0/N:11,12,22,25,17,20,14,23,26,21,24,16,19,13,15,18,4,6,3,5,1,2,10,7,8,9/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.1/rA:36ClClClClClClOOOO1CCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s7;s9;s9;s1s13;s13;s8s10s14;s2s15;s15;s3s17;s16;s4s21s22;s5s20;s19;s6s24s25;s11;s11;s12;s12;s14;s14;s17;s20;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5603.inp" -scrdir="/scratch/" chk=000226382-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 000226382 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 35 35 35 35 35 35 16 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 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 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 3 3 3 3 3 3 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 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| 0.000251 0.000059 0.095457 0.028821 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.446306e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3432.1408981790 328 736 328 120 120 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 36 36 36 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 0 468.88679999999977 AuxInfo=1/0/N:11,12,22,25,17,20,14,23,26,21,24,16,19,13,15,18,4,6,3,5,1,2,10,7,8,9/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.1/rA:36ClClClClClClOOOO1CCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s7;s9;s9;s1s13;s13;s8s10s14;s2s15;s15;s3s17;s16;s4s21s22;s5s20;s19;s6s24s25;s11;s11;s12;s12;s14;s14;s17;s20;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.319589 0.000000 6.420707 9.509080 0.000000 5.534379 9.337594 3.300151 0.000000 6.298032 6.430755 4.549458 5.680229 0.000000 4.815316 5.530983 5.655742 4.712859 3.294783 0.000000 2.965666 5.699808 5.249171 6.035916 5.199739 5.475441 0.000000 4.933691 4.685973 7.655034 8.765940 6.183560 6.934583 2.936699 0.000000 6.440573 3.116494 8.607878 9.512793 5.184331 6.043081 5.253455 3.508286 0.000000 6.558849 5.538226 7.410373 9.158645 5.304168 7.087993 4.150155 2.335060 2.996098 0.000000 4.427462 6.257779 5.401215 6.910049 5.253983 6.327281 1.471525 2.505365 5.056635 3.159019 0.000000 4.988698 6.011166 6.923059 8.323742 6.346712 7.324969 2.413529 1.489117 4.767282 2.773817 1.524245 0.000000 2.797850 6.249456 4.096387 4.646222 4.624708 4.675885 1.393045 4.223964 5.961471 5.072573 2.449610 3.720098 0.000000 6.183936 3.440740 8.851589 9.841965 6.069732 6.863124 4.780546 2.392329 1.479320 2.487683 4.471831 3.785073 5.779441 0.000000 5.484003 2.805652 7.587206 8.229899 4.097741 4.633979 4.597640 3.703562 1.411185 3.454792 4.689444 4.787738 5.037981 2.443005 0.000000 1.809263 6.139290 4.611656 4.086208 5.116237 4.181993 2.399952 5.074941 6.525917 6.180556 3.740920 4.804725 1.420883 6.435334 5.450924 0.000000 4.108031 7.263992 2.766094 4.126872 4.142960 4.860195 2.484875 5.060414 6.546883 5.347420 2.877832 4.376556 1.415822 6.514396 5.612640 2.438310 0.000000 5.834093 4.545821 7.811583 9.148280 5.651734 6.846071 3.785873 1.394070 2.479527 1.250565 3.138855 2.453400 4.865253 1.531919 2.981202 5.784469 5.462493 0.000000 4.788757 1.812701 7.887448 7.948841 4.618318 4.083852 4.727792 4.240253 2.483221 4.631217 5.224194 5.354995 5.049114 3.230001 1.416458 5.087010 5.843972 3.915688 0.000000 5.705726 4.115099 6.502162 7.452690 2.772312 4.121106 4.478455 4.181616 2.419873 3.405338 4.431101 4.905397 4.643610 3.407722 1.412865 5.213445 4.873642 3.399525 2.439040 0.000000 4.612884 8.054267 1.808310 2.815458 4.230125 4.604289 3.753184 6.399819 7.549449 6.607794 4.286962 5.780281 2.449412 7.690948 6.466337 2.803781 1.409695 6.744734 6.562659 5.613291 0.000000 2.778325 7.058310 4.117913 2.774390 5.193315 3.893202 3.699686 6.409960 7.531543 7.297325 4.908347 6.109303 2.459716 7.623194 6.328356 1.402369 2.824093 7.006901 5.901600 5.913536 2.436702 0.000000 4.097323 7.971324 2.809927 1.806828 4.777601 4.127343 4.230522 6.984260 8.001717 7.486625 5.130707 6.523450 2.839740 8.191052 6.795660 2.434554 2.447730 7.429646 6.596814 6.098106 1.407196 1.411978 0.000000 5.288131 4.622963 5.643454 6.254770 1.807989 2.814612 4.492067 5.037529 3.715480 4.542508 4.745834 5.551784 4.233433 4.644707 2.445570 4.574129 4.330214 4.530946 2.810587 1.407719 4.757413 4.985804 5.074201 0.000000 4.280012 2.779596 7.201082 6.841788 4.123473 2.769774 4.741154 5.086444 3.762364 5.525210 5.495201 5.952901 4.676291 4.518085 2.456300 4.429944 5.402493 4.932353 1.406301 2.827105 5.851368 4.973004 5.666855 2.446168 0.000000 4.565445 4.095745 6.050905 5.894173 2.813282 1.806454 4.623637 5.437010 4.236959 5.485146 5.271497 6.041177 4.249899 5.096064 2.827836 4.139590 4.631501 5.187103 2.432145 2.443520 4.896923 4.441776 4.816301 1.412026 1.410307 0.000000 4.993078 7.356615 5.110871 6.898593 5.808047 7.020968 2.125619 3.446596 6.107387 3.924086 1.110191 2.152339 2.772370 5.500459 5.752075 4.113632 2.853384 4.089881 6.302179 5.368584 4.203258 5.142570 5.181051 5.579614 6.484212 6.142020 0.000000 4.924410 6.110037 5.084780 6.838044 4.351097 5.880844 2.127666 2.757176 4.516983 2.588205 1.105634 2.183128 2.734683 4.195812 4.111729 4.054618 2.826853 2.872850 4.856203 3.609940 4.163278 5.078290 5.125188 3.974393 5.136397 4.738682 1.805646 0.000000 4.780812 6.321920 7.412221 8.556385 7.204767 7.830098 2.604379 2.050113 5.532605 3.810186 2.177904 1.100070 3.950978 4.431645 5.532373 4.854155 4.788059 3.303101 5.887577 5.785176 6.151782 6.201423 6.758481 6.343097 6.435244 6.647894 2.552979 3.098115 0.000000 6.076617 6.775364 7.312251 9.060859 6.766945 8.136346 3.374873 2.126657 5.106237 2.586894 2.157252 1.105201 4.573713 4.090512 5.333591 5.770609 4.985880 2.647722 6.101822 5.357702 6.390880 7.018051 7.286243 6.129881 6.790580 6.801643 2.441069 2.546231 1.817335 0.000000 5.620133 2.799040 9.130859 9.796924 6.545419 6.822439 4.663808 2.394694 2.144303 3.344956 4.641516 3.882223 5.703647 1.102760 2.753093 6.166568 6.642168 2.171682 3.038876 3.924155 7.800069 7.398451 8.140611 4.972643 4.308663 5.129263 5.697218 4.582349 4.284726 4.398177 0.000000 7.233663 4.126625 9.778835 10.907903 6.912044 7.877062 5.750995 3.104299 2.050143 2.867689 5.287030 4.422939 6.805022 1.101594 3.321671 7.511681 7.489862 2.169832 4.153249 4.240036 8.695031 8.712262 9.252962 5.562256 5.498259 6.087828 6.244226 5.005574 5.044049 4.506261 1.809378 0.000000 4.987583 7.647356 2.853776 4.972676 4.189775 5.578133 2.777256 4.919601 6.482181 4.853471 2.572038 4.083439 2.190646 6.400438 5.713823 3.440861 1.092023 5.190519 6.193286 4.876258 2.157226 3.915730 3.424781 4.547734 5.941945 5.140616 2.342733 2.347529 4.638035 4.469716 6.681392 7.285186 0.000000 6.510158 4.964720 6.566922 7.968316 2.915256 4.999851 4.840803 4.293212 2.611157 2.913459 4.455365 4.888226 5.081356 3.514299 2.159340 5.872647 5.106549 3.286690 3.422317 1.093235 5.911030 6.586052 6.606534 2.185609 3.920156 3.442772 5.294942 3.490141 5.883296 5.117948 4.278060 4.163946 4.872286 0.000000 2.906062 7.271794 4.984762 2.894137 5.915501 4.013790 4.567857 7.163951 8.141741 8.186744 5.871839 6.972632 3.448299 8.269855 6.896542 2.168520 3.916779 7.796035 6.268844 6.597268 3.427874 1.092702 2.175174 5.607278 5.217349 4.825325 6.149100 6.077389 6.981427 7.934478 7.941080 9.368603 5.008388 7.367697 0.000000 4.137443 2.909126 7.735253 6.907140 4.987295 2.888313 5.264856 5.781372 4.653629 6.492011 6.211682 6.644285 5.126625 5.302618 3.447003 4.582522 5.964769 5.793888 2.175111 3.919650 6.291063 5.006163 5.868127 3.436128 1.092549 2.174122 7.173779 5.986774 6.985872 7.560082 4.908658 6.266777 6.637360 5.012696 5.020636 0.000000 C16H10Cl6O4 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 0 468.88679999999977 AuxInfo=1/0/N:11,12,22,25,17,20,14,23,26,21,24,16,19,13,15,18,4,6,3,5,1,2,10,7,8,9/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.1/rA:36ClClClClClClOOOO1CCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s7;s9;s9;s1s13;s13;s8s10s14;s2s15;s15;s3s17;s16;s4s21s22;s5s20;s19;s6s24s25;s11;s11;s12;s12;s14;s14;s17;s20;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1862222 0.0974887 0.0908427 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= 20100 NPrTT= 97590 LenC2= 16086 LenP2D= 46997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 4.23D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 293 297 297 297 297 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -3674.90099103508 -3674.84156408276 0.059426952319 -3675.05670386776 -0.215139785002 -3674.51636875532 0.540335112447 -3675.20074330047 -0.684374545153 -3675.24464886560 -0.043905565132 -3675.25106943731 -0.006420571708 -3675.25131924789 -0.000249810575 -3675.25137200923 -0.000052761339 -3675.25138526821 -0.000013258988 -3675.25141746433 -0.000032196113 -3675.25142185125 -0.000004386924 -3675.25141879680 0.000003054452 -3675.25142243349 -0.000003636692 -3675.25142257513 -0.000000141637 -3675.25142257762 -0.000000002488 -3675.25142257780 -0.000000000186 -3675.25142257790 -0.000000000097 -3675.25142257783 0.000000000065 -3675.25142258 19 3.663342999412e+03 -1.555962606452e+04 4.788890744354e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345838 IEndB= 345838 NGot= 939524096 MDV= 939302811 LenX= 939302811 LenY= 939194786 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.50D-14 1.00D-09 XBig12= 5.58D+02 8.98D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.50D-14 1.00D-09 XBig12= 1.55D+02 3.63D+00. 108 vectors produced by pass 2 Test12= 2.50D-14 1.00D-09 XBig12= 1.26D+00 1.44D-01. 108 vectors produced by pass 3 Test12= 2.50D-14 1.00D-09 XBig12= 2.86D-03 4.32D-03. 103 vectors produced by pass 4 Test12= 2.50D-14 1.00D-09 XBig12= 8.82D-07 5.38D-05. 24 vectors produced by pass 5 Test12= 2.50D-14 1.00D-09 XBig12= 1.03D-10 6.90D-07. 3 vectors produced by pass 6 Test12= 2.50D-14 1.00D-09 XBig12= 2.75D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 562 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.328 45.986 180.573 46.500 -36.300 217.075 549.723 101.926 300.695 121.821 -100.767 470.792 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6505.500S Tue Jan 9 09:09:38 2018 -100.72917 -100.72645 -100.72559 -100.72144 -100.71933 -100.71911 -18.83859 -18.82583 -18.81516 -18.79314 -10.05814 -10.00549 -10.00194 -9.99937 -9.99859 -9.99642 -9.99442 -9.99139 -9.99115 -9.98954 -9.98866 -9.98797 -9.95439 -9.94832 -9.94818 -9.94667 -9.20801 -9.20528 -9.20440 -9.20034 -9.19810 -9.19800 -7.03408 -7.03152 -7.03061 -7.02653 -7.02429 -7.02426 -7.01999 -7.01943 -7.01720 -7.01655 -7.01638 -7.01565 -7.01223 -7.01167 -7.01013 -7.00982 -7.00935 -7.00934 -1.04182 -1.00682 -0.99209 -0.96232 -0.85626 -0.85080 -0.81945 -0.81361 -0.79717 -0.79151 -0.77072 -0.76508 -0.74829 -0.71819 -0.70105 -0.69449 -0.67684 -0.66431 -0.62830 -0.59602 -0.58959 -0.56433 -0.55883 -0.53354 -0.51515 -0.49278 -0.48868 -0.48221 -0.47190 -0.46919 -0.45906 -0.45766 -0.45352 -0.43535 -0.43287 -0.42217 -0.41945 -0.41698 -0.41128 -0.40353 -0.39689 -0.38665 -0.38452 -0.37799 -0.37603 -0.36954 -0.36585 -0.35008 -0.34679 -0.33959 -0.33133 -0.32173 -0.31649 -0.31199 -0.30137 -0.29906 -0.29327 -0.29165 -0.29025 -0.28440 -0.28034 -0.27923 -0.27398 -0.27252 -0.27091 -0.25473 -0.24732 -0.24170 -0.23205 -0.21591 -0.09092 -0.07803 -0.07469 -0.07047 -0.06451 -0.06038 -0.05897 -0.03483 -0.02727 0.00129 0.00194 0.01593 0.03883 0.05184 0.06273 0.06420 0.06969 0.07632 0.10099 0.11321 0.12146 0.12458 0.12706 0.13485 0.13698 0.14334 0.14788 0.15088 0.15678 0.16687 0.16846 0.17591 0.18762 0.19174 0.19262 0.20422 0.21359 0.22846 0.23247 0.25006 0.25914 0.26257 0.27290 0.27719 0.28546 0.28935 0.29091 0.29993 0.30322 0.31139 0.31577 0.32386 0.33086 0.33292 0.33590 0.34078 0.34214 0.35069 0.35294 0.36003 0.36479 0.36817 0.37395 0.37749 0.38713 0.39069 0.39636 0.39962 0.40526 0.41297 0.41767 0.42897 0.43148 0.44287 0.45049 0.46688 0.47492 0.48171 0.48640 0.49337 0.50064 0.51235 0.51732 0.51844 0.53138 0.53604 0.54798 0.57280 0.57780 0.59051 0.59460 0.60520 0.61301 0.62527 0.63561 0.64000 0.64478 0.65147 0.66742 0.67192 0.68334 0.68506 0.69326 0.69783 0.70387 0.71902 0.73379 0.73941 0.74328 0.75317 0.76442 0.76542 0.78581 0.79218 0.80816 0.81937 0.82687 0.84505 0.85465 0.86282 0.86995 0.87504 0.89368 0.89727 0.90907 0.91686 0.92499 0.94020 0.94975 0.96230 0.97629 0.97872 0.98853 1.00110 1.02444 1.04481 1.05366 1.07991 1.09038 1.10834 1.13148 1.13767 1.15354 1.17143 1.18370 1.19356 1.21516 1.23044 1.26741 1.28061 1.30678 1.34106 1.39778 1.40643 1.66632 1.69977 1.73858 1.78434 5.83708 5.84220 5.84576 5.85610 5.86312 5.87361 5.87582 5.88170 5.88649 5.88840 5.89300 5.89734 5.90222 5.90561 5.90934 5.91780 5.94675 5.94943 8.69794 8.72079 8.83279 8.84187 8.89453 8.92094 22.20885 22.21696 22.36623 22.46063 22.46838 22.48365 22.54983 22.55747 22.56602 22.56973 22.61625 22.62274 22.64026 22.65713 22.74661 22.75166 41.48170 41.50951 41.53320 41.53784 217.58791 217.61233 217.74029 217.74903 217.80790 217.83904 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 Cl Cl Cl Cl Cl Cl O 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 -0.008249 -0.005954 -0.002387 0.000323 0.006347 0.013187 -0.238229 -0.230299 -0.259366 -0.236122 -0.288407 -0.337476 0.532157 -0.402007 0.491032 -0.341955 -0.267271 0.280590 -0.304858 -0.305698 -0.093564 -0.188881 -0.115018 -0.069390 -0.186866 -0.090756 0.224776 0.267259 0.254307 0.231651 0.255073 0.258085 0.283249 0.304198 0.284064 0.286454 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 26 Cl Cl Cl Cl Cl Cl O O O O C C C C C C C C C C C C C C C C -0.008249 -0.005954 -0.002387 0.000323 0.006347 0.013187 -0.238229 -0.230299 -0.259366 -0.236122 0.203628 0.148482 0.532157 0.111150 0.491032 -0.341955 0.015978 0.280590 -0.304858 -0.001499 -0.093564 0.095184 -0.115018 -0.069390 0.099588 -0.090756 0.00000 8.44379014e-01 1.38635835e+00 5.05137359e-01 2.98327556e+02 4.59858154e+01 1.80572856e+02 4.64995622e+01 -3.63001636e+01 2.17075234e+02 -9.4575 -3.5914 -0.0017 0.0021 0.0021 4.7521 5.6160 12.3448 16.1007 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.9388 12.2391 15.8129 22.1478 28.2838 47.6152 58.1393 66.7052 88.5522 98.2480 126.2549 134.7758 151.5483 166.3642 177.0023 179.1413 182.0132 192.1662 211.2051 213.2495 230.9322 271.9419 274.3448 289.6331 305.6240 309.0318 314.7826 344.5250 352.9854 368.0980 408.9557 425.9548 443.7093 463.0449 475.3187 488.8492 522.2161 536.7492 542.6495 595.3957 607.5783 620.2934 640.1050 656.2085 678.1889 686.4384 689.3801 702.0674 715.3847 801.4131 832.3513 833.6528 843.1010 859.9916 863.8364 885.5966 890.2979 925.8273 961.5479 993.6019 1009.7428 1032.3998 1035.6235 1052.9854 1103.6013 1105.5485 1120.3537 1139.6674 1200.8487 1225.5669 1226.7279 1231.7768 1243.0501 1247.0411 1273.0694 1319.1627 1329.9104 1344.8475 1357.9315 1362.0878 1372.3473 1385.7811 1432.4686 1433.6236 1448.8499 1450.9147 1473.7131 1552.2366 1557.9166 1575.4835 1591.2502 1643.2915 2967.9372 3034.6186 3039.1189 3050.1467 3116.5239 3129.2934 3180.9048 3181.0018 3183.0458 3183.9120 18.7654 11.3976 19.2288 11.6414 18.4681 16.1069 14.4273 16.0884 12.6513 8.3360 5.7477 7.0108 9.2273 9.8646 11.6358 23.4570 7.1680 15.5516 6.7323 6.1391 6.1309 7.6264 3.6655 4.9444 5.0390 16.6070 21.9412 8.1489 11.4485 6.7659 5.5814 4.9445 3.0763 3.9911 5.1878 7.9662 5.4761 5.3666 6.9306 4.4357 9.9128 8.0079 7.4110 7.3919 5.7637 3.4160 5.0516 3.9595 5.5438 4.9811 4.6034 1.8114 7.1331 1.4547 1.3875 3.7408 1.4454 4.2269 6.4111 2.2880 2.8851 5.6481 5.1404 2.9069 2.1512 1.7917 2.0244 3.3132 3.6955 1.2048 1.1756 2.4015 1.4571 1.5078 1.1479 6.1528 7.7834 1.5521 5.5768 2.0024 1.7186 1.9886 1.2445 1.9204 1.1984 2.3110 1.2360 10.1312 8.7336 7.9904 8.4346 9.6618 1.0604 1.0634 1.0574 1.1008 1.1072 1.1037 1.0924 1.0927 1.0922 1.0934 0.0003 0.0010 0.0028 0.0034 0.0087 0.0215 0.0287 0.0422 0.0584 0.0474 0.0540 0.0750 0.1249 0.1609 0.2148 0.4435 0.1399 0.3384 0.1769 0.1645 0.1926 0.3323 0.1625 0.2444 0.2773 0.9344 1.2809 0.5699 0.8405 0.5401 0.5500 0.5286 0.3568 0.5042 0.6906 1.1216 0.8799 0.9109 1.2024 0.9264 2.1560 1.8154 1.7891 1.8754 1.5619 0.9483 1.4145 1.1499 1.6716 1.8849 1.8791 0.7417 2.9873 0.6339 0.6100 1.7286 0.6750 2.1347 3.4924 1.3309 1.7331 3.5469 3.2482 1.8990 1.5437 1.2902 1.4971 2.5354 3.1398 1.0662 1.0423 2.1468 1.3265 1.3815 1.0961 6.3084 8.1108 1.6539 6.0589 2.1888 1.9070 2.2500 1.5046 2.3255 1.4822 2.8664 1.5816 14.3823 12.4891 11.6855 12.5832 15.3723 5.5031 5.7696 5.7540 6.0341 6.3361 6.3679 6.5122 6.5147 6.5200 6.5305 0.0782 0.3896 0.0579 0.1717 0.0456 0.1382 1.5719 0.6595 0.2249 1.5566 2.6930 0.6843 0.7238 2.2537 1.7506 0.1457 3.5055 0.2869 2.3664 5.5604 0.5792 1.8768 9.8601 0.3147 4.3819 0.8946 0.3631 2.5355 0.8863 5.4910 2.4369 9.1232 15.6338 13.3815 3.9047 5.4193 13.6487 1.8663 12.4249 4.0448 0.6271 9.8663 40.2417 43.1463 4.0749 5.4224 13.7254 0.6361 42.7720 9.5522 14.4114 9.9370 11.1061 5.4958 29.4747 27.8554 29.5825 47.0577 74.9731 1.0034 49.0982 25.8856 129.5544 52.0691 6.9957 35.7299 76.6329 176.7263 23.9632 26.4437 1.0304 92.0067 16.8046 27.3162 12.4963 35.6993 74.7710 16.1910 8.3989 10.8477 3.5267 2.9528 60.2420 65.5450 68.0624 297.7171 5.3207 0.4303 4.6857 2.5837 18.9901 125.4336 27.1522 22.4034 17.4622 23.4446 2.6146 5.1912 0.0529 4.9083 1.8070 0.5126 17 17 17 17 17 17 8 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 -0.01 -0.25 -0.17 0.18 0.07 -0.06 -0.07 0.29 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