Gaussian 09 GINC-KIMIK2133 CBGUSER 000033669 EM64L-G09RevD.01 2-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 167.5707 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,6,4,5,3,2,1/E:(1,2)(3,4)(5,6)(8,9)/rA:29ClCCCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4;s5s11;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-894.inp" -scrdir="/scratch/" chk=000033669.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000033669 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 35 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 2 6 7 8 6 9 10 13 7 9 11 14 8 10 12 15 16 17 18 19 20 21 22 23 24 25 12 26 27 28 29 1.801 1.532 1.5344 1.5369 1.5307 1.5326 1.5301 1.0974 1.5355 1.5345 1.5301 1.0999 1.5363 1.5341 1.53 1.0998 1.098 1.098 1.0979 1.0996 1.0997 1.0978 1.0988 1.0969 1.097 1.0987 1.525 1.0988 1.0988 1.0988 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 1 1 1 6 6 7 6 6 6 9 9 10 7 7 7 9 9 11 8 8 8 10 10 12 2 2 2 3 3 16 2 2 2 4 4 18 2 2 2 5 5 20 3 3 3 4 4 22 3 3 3 5 5 24 4 4 4 12 12 26 5 5 5 11 11 28 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 6 7 8 7 8 8 9 10 13 10 13 13 9 11 14 11 14 14 10 12 15 12 15 15 3 16 17 16 17 17 4 18 19 18 19 19 5 20 21 20 21 21 4 22 23 22 23 23 5 24 25 24 25 25 12 26 27 26 27 27 11 28 29 28 29 29 108.8186 108.1179 108.2361 109.3015 109.9289 112.3562 110.1348 109.5362 108.6985 112.2452 108.0935 108.038 112.6584 112.3691 106.3525 113.2392 106.5501 104.9277 112.6613 113.2394 106.5414 112.4023 106.3326 104.9142 109.2608 110.7962 110.7581 109.6825 109.7307 106.5778 113.936 110.6375 108.7597 110.0855 107.275 105.7566 114.3606 108.5373 110.6555 107.0222 110.0053 105.8319 114.4226 107.6308 110.2987 107.7636 110.4315 105.8649 113.9491 110.2165 107.9455 110.5484 107.9848 105.8124 119.2277 108.2785 108.1794 108.0458 107.7217 104.419 119.2386 108.2462 108.1962 108.031 107.7395 104.4197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 9 9 9 10 10 10 13 13 13 6 6 6 10 10 10 13 13 13 6 6 6 9 9 9 13 13 13 9 9 9 11 11 11 14 14 14 7 7 7 11 11 11 14 14 14 7 7 7 9 9 9 14 14 14 10 10 10 12 12 12 15 15 15 8 8 8 12 12 12 15 15 15 8 8 8 10 10 10 15 15 15 4 4 4 26 26 26 27 27 27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 3 16 17 3 16 17 3 16 17 4 18 19 4 18 19 4 18 19 5 20 21 5 20 21 5 20 21 2 16 17 2 16 17 2 16 17 4 22 23 4 22 23 4 22 23 5 24 25 5 24 25 5 24 25 2 18 19 2 18 19 2 18 19 3 22 23 3 22 23 3 22 23 12 26 27 12 26 27 12 26 27 2 20 21 2 20 21 2 20 21 3 24 25 3 24 25 3 24 25 11 28 29 11 28 29 11 28 29 5 28 29 5 28 29 5 28 29 -179.6272 59.4189 -58.6374 62.5036 -58.4504 -176.5066 -61.2532 177.7928 59.7366 -173.2346 62.1073 -53.6378 -54.9268 -179.5849 64.6699 67.3863 -57.2719 -173.017 171.1293 51.7382 -63.9784 52.3966 -66.9945 177.2888 -69.5605 171.0484 55.3317 -61.3436 60.286 177.0435 62.5698 -175.8006 -59.0431 -179.5928 -57.9632 58.7943 52.382 -67.3474 177.6038 -69.9464 170.3243 55.2754 171.0027 51.2734 -63.7755 -54.9465 -179.8954 64.9859 67.7208 -57.228 -172.3467 -173.1957 61.8554 -53.2632 45.34 170.2928 -75.0927 -84.018 40.9348 155.5493 161.7108 -73.3364 41.2781 -43.9774 75.6777 -169.1293 84.931 -155.414 -40.221 -160.2302 -40.5751 74.6179 69.1866 -54.7753 -167.3872 -59.8699 176.1682 63.5563 -175.6752 60.363 -52.2489 -44.0634 76.1755 -169.2989 84.8942 -154.8668 -40.3413 -160.2884 -40.0494 74.4761 45.3437 170.1155 -74.5667 -84.0463 40.7256 156.0434 161.6933 -73.5348 41.783 -60.1399 175.9392 63.3342 68.9503 -54.9705 -167.5756 -175.9266 60.1525 -52.4525 -6.5675 117.458 -130.2645 117.5075 -118.467 -6.1896 -130.2174 -6.1919 106.0855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 174 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 29705 LenC2= 5939 LenP2D= 20943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 9.90D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00825 0.00969 0.01039 0.01072 0.01243 0.01603 0.02463 0.02910 0.03580 0.03716 0.03788 0.04104 0.04153 0.04295 0.04344 0.04553 0.04703 0.04806 0.04932 0.04969 0.05034 0.05117 0.05171 0.05564 0.05793 0.05937 0.06038 0.06211 0.06252 0.06843 0.07207 0.07602 0.08140 0.08173 0.08208 0.08333 0.08519 0.08574 0.08588 0.09414 0.09419 0.09497 0.09748 0.09775 0.10033 0.13369 0.15141 0.15263 0.15700 0.19931 0.25353 0.26004 0.26111 0.26951 0.26960 0.27140 0.27260 0.27561 0.28995 0.29178 0.29248 0.29991 0.32109 0.33574 0.33698 0.33721 0.33768 0.33812 0.33812 0.33820 0.33821 0.33829 0.33898 0.33907 0.33920 0.33925 0.33977 0.34020 0.34166 0.35786 RFO step: Lambda=-2.42351881D-08. 1 2 0.00045138 0.00000021 0.00000235 0.00000234 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 3.68555 2.89903 2.90467 2.90597 2.94293 2.93210 2.93055 2.09530 2.95178 2.94056 2.93292 2.09877 2.95117 2.94038 2.93389 2.09866 2.08982 2.08983 2.09035 2.09122 2.09140 2.09040 2.09690 2.09484 2.09486 2.09678 2.95776 2.09495 2.09463 2.09475 2.09485 1.87558 1.85054 1.85028 1.93257 1.93419 2.01191 1.90806 1.90724 1.89076 1.98609 1.88440 1.88494 1.94183 1.98206 1.84429 1.98871 1.86413 1.82880 1.94068 1.98421 1.84489 1.98753 1.86403 1.82854 1.87030 1.92336 1.92397 1.93244 1.93213 1.88215 1.96609 1.92121 1.88079 1.91969 1.90423 1.86881 1.96678 1.88027 1.92104 1.90321 1.92124 1.86815 1.99382 1.88249 1.91950 1.89589 1.90740 1.85974 1.99369 1.91921 1.88269 1.90731 1.89621 1.85977 2.07618 1.86770 1.86858 1.89686 1.89819 1.84296 2.07650 1.86718 1.86843 1.89891 1.89613 1.84335 -3.14008 1.03925 -1.03624 1.12944 -0.97442 -3.04991 -1.12587 3.05346 0.97797 -3.03420 1.09953 -0.93282 -1.00496 3.12877 1.09642 1.20802 -0.94143 -2.97379 3.03110 0.93091 -1.10027 1.00119 -1.09900 -3.13018 -1.21097 2.97202 0.94085 -1.09176 1.00632 3.09277 1.09235 -3.09276 -1.00631 -3.14121 -1.04312 1.04333 0.96218 -1.14736 3.11425 -1.17545 2.99820 0.97662 3.01562 0.90608 -1.11550 -0.96722 -3.11883 1.14278 1.17086 -0.98075 -3.00232 -3.02051 1.11106 -0.91051 0.81497 2.96527 -1.27289 -1.45656 0.69373 2.73877 2.83178 -1.30111 0.74392 -0.80924 1.29284 -2.96784 1.45881 -2.72229 -0.69979 -2.81377 -0.71169 1.31082 1.13384 -1.02186 -2.99107 -1.11399 3.01350 1.04429 3.13791 0.98221 -0.98700 -0.81422 1.27273 -2.96593 1.45652 -2.73971 -0.69519 -2.83068 -0.74373 1.30079 0.81342 2.97145 -1.28906 -1.45559 0.70245 2.72512 2.81802 -1.30714 0.71554 -1.11781 3.00711 1.03776 1.12928 -1.02898 -2.99833 -3.12350 1.00142 -0.96793 -0.01162 2.13100 -2.15352 2.12968 -2.01089 -0.01222 -2.15530 -0.01268 1.98599 0.00000 0.00003 0.00003 0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00005 0.00002 0.00002 0.00000 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00016 0.00010 0.00005 -0.00006 0.00000 0.00004 0.00004 -0.00013 0.00004 0.00005 0.00003 -0.00015 0.00008 0.00007 0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00002 -0.00003 -0.00005 -0.00003 -0.00001 -0.00007 -0.00006 0.00003 -0.00009 0.00017 -0.00007 0.00005 0.00007 0.00007 -0.00004 -0.00008 -0.00006 0.00014 0.00009 -0.00010 -0.00003 -0.00004 -0.00007 -0.00005 0.00007 0.00010 -0.00001 -0.00004 -0.00011 -0.00004 -0.00010 0.00005 0.00011 0.00009 0.00003 -0.00009 -0.00014 0.00011 0.00005 0.00004 -0.00009 -0.00011 -0.00005 0.00011 0.00007 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0.00001 -0.00001 -0.00006 0.00002 -0.00002 0.00004 0.00002 -0.00002 0.00005 0.00001 -0.00002 0.00004 0.00002 -0.00001 0.00007 0.00000 -0.00002 0.00006 0.00000 -0.00003 0.00005 -0.00005 -0.00013 -0.00001 -0.00003 -0.00011 0.00000 -0.00002 -0.00010 0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00003 -0.00006 -0.00002 -0.00004 -0.00007 -0.00003 -0.00002 -0.00005 -0.00001 0.00001 -0.00004 -0.00003 0.00000 -0.00004 -0.00004 -0.00002 -0.00007 -0.00006 -0.00002 0.00000 -0.00006 0.00006 0.00009 0.00002 -0.00002 0.00000 -0.00006 0.00002 -0.00002 -0.00002 0.00003 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00009 -0.00008 -0.00005 -0.00008 -0.00007 -0.00004 -0.00003 -0.00002 0.00001 0.00002 0.00008 0.00002 -0.00004 0.00002 -0.00003 0.00003 0.00009 0.00003 -0.00002 0.00008 0.00006 0.00000 0.00010 0.00008 0.00002 0.00012 0.00010 0.00003 -0.00002 0.00003 0.00001 -0.00004 0.00002 -0.00004 -0.00009 -0.00003 0.00007 0.00013 0.00006 0.00009 0.00015 0.00008 0.00002 0.00008 0.00001 -0.00003 0.00015 0.00014 0.00007 -0.00010 0.00000 0.00007 0.00002 -0.00023 0.00007 0.00009 0.00001 -0.00021 0.00009 0.00008 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00007 -0.00004 -0.00001 -0.00004 -0.00003 -0.00002 -0.00006 -0.00005 0.00002 -0.00010 0.00019 -0.00009 0.00005 0.00010 0.00010 -0.00008 -0.00009 -0.00004 0.00021 0.00009 -0.00021 -0.00004 0.00000 -0.00005 -0.00004 0.00010 0.00004 -0.00004 -0.00001 -0.00009 -0.00007 -0.00010 0.00008 0.00012 0.00005 0.00002 -0.00008 -0.00013 0.00013 0.00009 -0.00003 -0.00007 -0.00010 -0.00008 0.00016 0.00011 -0.00002 -0.00003 -0.00007 0.00001 0.00004 -0.00004 0.00009 0.00005 0.00003 -0.00009 0.00000 -0.00007 0.00008 0.00004 0.00010 -0.00011 -0.00013 -0.00002 0.00013 0.00004 0.00005 -0.00008 -0.00012 -0.00001 0.00015 -0.00008 -0.00009 -0.00005 -0.00001 -0.00002 0.00002 -0.00021 -0.00021 -0.00017 0.00014 0.00002 0.00018 0.00010 -0.00003 0.00013 0.00014 0.00001 0.00017 0.00030 0.00022 0.00033 0.00040 0.00032 0.00044 0.00030 0.00022 0.00033 -0.00019 -0.00028 -0.00008 -0.00008 -0.00017 0.00002 -0.00010 -0.00019 0.00000 0.00033 0.00035 0.00027 0.00025 0.00028 0.00020 0.00035 0.00037 0.00029 0.00018 0.00012 0.00006 0.00017 0.00012 0.00005 0.00008 0.00003 -0.00004 -0.00003 -0.00002 0.00006 0.00012 0.00013 0.00021 -0.00004 -0.00003 0.00005 -0.00020 -0.00028 -0.00017 -0.00013 -0.00021 -0.00009 -0.00027 -0.00035 -0.00023 -0.00109 -0.00104 -0.00119 -0.00104 -0.00099 -0.00113 -0.00088 -0.00083 -0.00097 -0.00024 -0.00031 -0.00017 -0.00026 -0.00032 -0.00019 -0.00022 -0.00029 -0.00016 -0.00005 0.00002 0.00008 0.00000 0.00008 0.00014 0.00002 0.00009 0.00015 -0.00094 -0.00084 -0.00100 -0.00100 -0.00090 -0.00106 -0.00103 -0.00094 -0.00109 0.00148 0.00148 0.00158 0.00154 0.00154 0.00164 0.00162 0.00161 0.00171 3.68553 2.89918 2.90482 2.90605 2.94283 2.93210 2.93062 2.09532 2.95155 2.94064 2.93301 2.09878 2.95095 2.94047 2.93397 2.09867 2.08981 2.08983 2.09036 2.09123 2.09141 2.09041 2.09689 2.09484 2.09486 2.09676 2.95782 2.09491 2.09462 2.09472 2.09481 1.87556 1.85049 1.85023 1.93259 1.93409 2.01210 1.90797 1.90729 1.89086 1.98619 1.88433 1.88485 1.94179 1.98227 1.84438 1.98850 1.86409 1.82880 1.94063 1.98418 1.84499 1.98758 1.86399 1.82853 1.87020 1.92329 1.92388 1.93252 1.93225 1.88220 1.96611 1.92113 1.88066 1.91982 1.90431 1.86878 1.96671 1.88016 1.92096 1.90337 1.92135 1.86813 1.99379 1.88242 1.91952 1.89592 1.90737 1.85983 1.99374 1.91924 1.88259 1.90730 1.89614 1.85986 2.07622 1.86781 1.86848 1.89673 1.89817 1.84309 2.07654 1.86723 1.86835 1.89878 1.89611 1.84350 -3.14016 1.03916 -1.03629 1.12943 -0.97444 -3.04988 -1.12608 3.05325 0.97780 -3.03405 1.09955 -0.93264 -1.00487 3.12874 1.09655 1.20816 -0.94142 -2.97361 3.03140 0.93113 -1.09993 1.00159 -1.09868 -3.12974 -1.21067 2.97224 0.94118 -1.09195 1.00605 3.09269 1.09227 -3.09293 -1.00628 -3.14131 -1.04332 1.04333 0.96250 -1.14701 3.11451 -1.17520 2.99847 0.97681 3.01597 0.90646 -1.11520 -0.96704 -3.11871 1.14284 1.17104 -0.98063 -3.00227 -3.02043 1.11109 -0.91055 0.81494 2.96525 -1.27282 -1.45645 0.69386 2.73897 2.83173 -1.30115 0.74397 -0.80944 1.29256 -2.96800 1.45868 -2.72250 -0.69988 -2.81404 -0.71203 1.31058 1.13275 -1.02290 -2.99225 -1.11503 3.01251 1.04316 3.13703 0.98138 -0.98797 -0.81446 1.27243 -2.96610 1.45627 -2.74003 -0.69537 -2.83091 -0.74402 1.30064 0.81336 2.97147 -1.28898 -1.45558 0.70252 2.72526 2.81804 -1.30704 0.71569 -1.11874 3.00627 1.03677 1.12829 -1.02989 -2.99939 -3.12453 1.00048 -0.96902 -0.01014 2.13247 -2.15194 2.13122 -2.00935 -0.01059 -2.15368 -0.01107 1.98770 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000007 0.002662 0.000451 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.525319e-08 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 1 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 2 6 7 8 6 9 10 13 7 9 11 14 8 10 12 15 16 17 18 19 20 21 22 23 24 25 12 26 27 28 29 1.9503 1.5341 1.5371 1.5378 1.5573 1.5516 1.5508 1.1088 1.562 1.5561 1.552 1.1106 1.5617 1.556 1.5525 1.1106 1.1059 1.1059 1.1062 1.1066 1.1067 1.1062 1.1096 1.1085 1.1086 1.1096 1.5652 1.1086 1.1084 1.1085 1.1085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 1 1 1 6 6 7 6 6 6 9 9 10 7 7 7 9 9 11 8 8 8 10 10 12 2 2 2 3 3 16 2 2 2 4 4 18 2 2 2 5 5 20 3 3 3 4 4 22 3 3 3 5 5 24 4 4 4 12 12 26 5 5 5 11 11 28 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 6 7 8 7 8 8 9 10 13 10 13 13 9 11 14 11 14 14 10 12 15 12 15 15 3 16 17 16 17 17 4 18 19 18 19 19 5 20 21 20 21 21 4 22 23 22 23 23 5 24 25 24 25 25 12 26 27 26 27 27 11 28 29 28 29 29 107.4629 106.0284 106.0133 110.7279 110.821 115.2738 109.3239 109.2769 108.3327 113.7943 107.9684 107.9991 111.2587 113.5635 105.67 113.9447 106.8067 104.7827 111.1926 113.6871 105.7044 113.8773 106.8013 104.7674 107.1601 110.2004 110.2356 110.7204 110.7027 107.8394 112.6484 110.0772 107.7613 109.9903 109.1041 107.075 112.6881 107.7314 110.0674 109.0459 110.079 107.0371 114.2376 107.8586 109.9794 108.6263 109.286 106.5551 114.2298 109.9624 107.87 109.2806 108.6446 106.5572 118.9566 107.0115 107.062 108.6821 108.7584 105.5937 118.9747 106.9817 107.0533 108.7995 108.6401 105.6162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 9 9 9 10 10 10 13 13 13 6 6 6 10 10 10 13 13 13 6 6 6 9 9 9 13 13 13 9 9 9 11 11 11 14 14 14 7 7 7 11 11 11 14 14 14 7 7 7 9 9 9 14 14 14 10 10 10 12 12 12 15 15 15 8 8 8 12 12 12 15 15 15 8 8 8 10 10 10 15 15 15 4 4 4 26 26 26 27 27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 3 16 17 3 16 17 3 16 17 4 18 19 4 18 19 4 18 19 5 20 21 5 20 21 5 20 21 2 16 17 2 16 17 2 16 17 4 22 23 4 22 23 4 22 23 5 24 25 5 24 25 5 24 25 2 18 19 2 18 19 2 18 19 3 22 23 3 22 23 3 22 23 12 26 27 12 26 27 12 26 27 2 20 21 2 20 21 2 20 21 3 24 25 3 24 25 3 24 25 11 28 29 11 28 29 11 28 29 5 28 29 5 28 29 5 28 -179.9133 59.5444 -59.3721 64.7121 -55.8302 -174.7467 -64.5075 174.9502 56.0337 -173.8468 62.9987 -53.4467 -57.5801 179.2654 62.82 69.2145 -53.94 -170.3854 173.6692 53.3372 -63.0406 57.3638 -62.9682 -179.346 -69.3836 170.2845 53.9066 -62.5533 57.6581 177.2029 62.5868 -177.2018 -57.657 -179.978 -59.7666 59.7782 55.1287 -65.7389 178.4331 -67.3484 171.784 55.956 172.7824 51.9148 -63.9132 -55.4174 -178.6958 65.4766 67.0856 -56.1928 -172.0205 -173.0625 63.6591 -52.1686 46.6943 169.8973 -72.931 -83.4549 39.748 156.9197 162.2488 -74.5482 42.6235 -46.3662 74.0744 -170.0445 83.5834 -155.976 -40.0949 -161.2173 -40.7767 75.1044 64.9643 -58.5482 -171.3755 -63.8269 172.6606 59.8333 179.789 56.2765 -56.5508 -46.6515 72.9221 -169.9353 83.4525 -156.9739 -39.8313 -162.1863 -42.6127 74.5299 46.6054 170.2515 -73.8578 -83.3989 40.2473 156.1379 161.4605 -74.8934 40.9973 -64.0457 172.2948 59.4594 64.7032 -58.9563 -171.7917 -178.9634 57.3771 -55.4583 -0.6659 122.0972 -123.3877 122.0215 -115.2154 -0.7003 -123.4895 -0.7264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74381 1.22406 0.97405 1.01107 1.07574 0.93561 1.78500 1.80238 1.80160 0.22893 0.22759 0.22765 0.69608 0.91641 0.90653 0.56331 0.95933 0.94342 1.17446 0.81387 0.71773 0.72113 0.72670 0.90828 0.89991 0.04112 0.09741 0.07749 1.17428 0.81411 0.72165 0.56986 0.85627 0.87745 0.90332 -0.00246 0.04718 0.11942 1.17429 0.81407 0.72152 0.57849 0.85877 0.90758 0.86778 0.00583 0.09476 0.01849 1.17429 0.81407 0.72150 0.57882 0.85828 0.89141 0.88435 0.00712 0.07578 0.03636 1.17426 0.81412 0.72162 0.63832 0.88913 0.91593 0.87410 0.10915 0.18653 0.09519 1.17427 0.81411 0.72222 0.63975 0.88283 0.86726 0.92750 0.06898 0.12638 0.19713 1.17426 0.81411 0.72180 0.63963 0.88182 0.90802 0.88811 0.06324 0.15439 0.16094 1.17425 0.81415 0.72198 0.64610 0.91572 0.87241 0.89305 0.17255 0.07855 0.15677 1.17425 0.81415 0.72243 0.64508 0.91616 0.89917 0.86541 0.18171 0.18460 0.05607 1.17426 0.81415 0.72450 0.61474 0.90203 0.88434 0.89079 0.17961 0.16833 0.15521 1.17426 0.81415 0.72452 0.61438 0.89775 0.87151 0.90790 0.18992 0.09489 0.21857 0.52315 0.26931 0.52300 0.27663 0.52304 0.27591 0.51667 0.26561 0.51657 0.26592 0.51711 0.26871 0.51652 0.26755 0.51632 0.27058 0.51692 0.27006 0.51956 0.28901 0.51926 0.28473 0.51960 0.28383 0.51958 0.28695 0.52083 0.26560 0.52082 0.26613 0.52095 0.26598 0.52067 0.26613 2.5817 -0.3304 -0.6293 2.6778 -88.8779 -78.7284 -79.0996 1.1352 2.0712 -0.3795 -6.6426 3.5069 3.1357 1.1352 2.0712 -0.3795 82.2434 -7.4052 -12.4129 16.3145 -5.9434 -11.3349 17.6289 -1.5100 -4.1844 0.9501 -1457.1177 -648.1473 -646.7697 19.8822 36.1293 21.5326 -7.7205 36.5756 -0.6463 -346.0262 -349.5109 -213.1260 -3.8561 11.5061 3.8896 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 0 167.5707 AuxInfo=1/0/N:11,12,9,10,7,8,6,4,5,3,2,1/E:(1,2)(3,4)(5,6)(8,9)/rA:29ClCCCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4;s5s11;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.950311 0.000000 4.226396 2.487673 0.000000 4.258152 2.579072 2.609824 0.000000 4.258165 2.579969 2.608940 3.068720 0.000000 2.820086 1.534098 1.557333 3.018220 3.019149 0.000000 2.796751 1.537087 2.982064 1.562013 3.227610 2.526908 0.000000 2.796990 1.537775 2.981881 3.225177 1.561690 2.528892 2.597253 0.000000 4.727735 2.946434 1.551600 1.556079 3.222798 2.536127 2.573684 3.655622 0.000000 4.724972 2.945457 1.550781 3.225868 1.555983 2.534720 3.657425 2.572323 2.598839 0.000000 5.077848 3.357551 3.396208 1.552035 2.685980 4.034200 2.605187 3.292239 2.605867 3.298691 0.000000 5.082292 3.360753 3.392785 2.685290 1.552548 4.034523 3.297842 2.607184 3.291121 2.605219 1.565177 0.000000 4.996135 3.450424 1.108785 3.536722 3.536499 2.177369 3.973267 3.974088 2.167562 2.167250 4.361332 4.357210 0.000000 4.911494 3.473720 3.507333 1.110621 4.154419 3.880535 2.147206 4.261955 2.157374 4.270604 2.126482 3.562958 4.286493 0.000000 4.911167 3.474666 3.506912 4.154199 1.110566 3.882180 4.264162 2.147353 4.267536 2.157178 3.563212 2.126674 4.287133 5.222004 0.000000 2.972726 2.179009 2.206114 3.312018 4.057716 1.105883 2.742150 3.489890 2.766761 3.505956 4.609139 4.903802 2.521738 3.917273 4.970017 0.000000 2.971575 2.179463 2.205895 4.057368 3.314654 1.105891 3.488396 2.746542 3.507111 2.765056 4.904724 4.611278 2.521550 4.968749 3.921155 1.787539 0.000000 2.975464 2.180274 3.968033 2.201102 3.575924 3.488508 1.106164 2.816819 3.524738 4.375877 2.717933 3.387053 5.009228 2.578762 4.489924 3.760352 4.332553 0.000000 2.845120 2.150590 3.426517 2.189971 4.234824 2.762757 1.106627 3.513008 2.915203 4.428873 3.511352 4.364906 4.234406 2.353359 5.281357 2.517448 3.740304 1.779629 0.000000 2.843832 2.150864 3.427246 4.233078 2.188999 2.765933 3.512545 1.106720 4.428467 2.912829 4.360236 3.512613 4.236771 5.279704 2.352632 3.743779 2.523646 3.771013 4.279473 0.000000 2.975984 2.180774 3.967748 3.572540 2.201978 3.489963 2.816619 1.106192 4.373355 3.524495 3.378580 2.722553 5.009764 4.486703 2.580063 4.333174 3.764385 2.583606 3.771651 1.779290 0.000000 4.917535 3.413542 2.166733 2.180743 4.240216 2.791845 2.918823 4.440038 1.109631 3.526131 3.506556 4.360858 2.417468 2.350104 5.294411 2.566680 3.780642 3.933473 2.829115 5.143577 5.158141 0.000000 5.782766 3.930496 2.193567 2.188543 3.568837 3.505365 3.522412 4.373763 1.108544 2.824358 2.710977 3.371448 2.528901 2.585697 4.495955 3.796493 4.364774 4.347613 3.931334 5.152073 5.058262 1.777959 0.000000 5.781468 3.931110 2.192632 3.575932 2.188394 3.504176 4.378837 3.521552 2.825666 1.108551 3.385683 2.710636 2.526650 4.503593 2.583903 4.363872 3.793833 5.064450 5.155630 3.928469 4.348395 3.789269 2.598016 0.000000 4.909714 3.409212 2.166121 4.241678 2.180852 2.788077 4.438594 2.915681 3.526601 1.109568 4.367151 3.506849 2.418964 5.295944 2.351379 3.777634 2.561865 5.157406 5.140357 2.824317 3.931462 4.311176 3.790065 1.777938 0.000000 5.215303 3.776859 4.357065 2.155125 3.406150 4.741308 2.800691 3.703002 3.525123 4.282534 1.108598 2.188690 5.366310 2.382741 4.184530 5.246205 5.620455 2.475429 3.656378 4.800170 3.458667 4.282532 3.716375 4.444655 5.303970 0.000000 6.106772 4.323782 3.824984 2.155677 3.415882 4.757272 3.525807 4.284499 2.815115 3.728379 1.108432 2.189569 4.615486 2.385361 4.199529 5.266042 5.642446 3.719922 4.289658 5.307971 4.441678 3.657943 2.483437 3.487818 4.826100 1.765856 0.000000 6.107863 4.321672 3.809379 3.407202 2.155100 4.748436 4.284165 3.527414 3.706980 2.805937 2.190153 1.108497 4.597573 4.191180 2.390095 5.631177 5.260162 4.447747 5.305162 4.291199 3.728041 4.804388 3.457229 2.471661 3.653027 2.886179 2.278885 0.000000 5.233776 3.791740 4.358745 3.413388 2.156090 4.750690 3.721563 2.811281 4.281166 3.524189 2.188101 1.108545 5.366162 4.192474 2.377918 5.629913 5.256539 3.482246 4.818746 3.664057 2.491515 5.305687 4.433104 3.711819 4.281476 2.274632 2.876489 1.766130 0.000000 1.2702894 0.6787744 0.6773155 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= 161 161 161 161 161 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 6105 NPrTT= 29705 LenC2= 5929 LenP2D= 20822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.11D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 161 161 161 161 161 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -888.442482992016 -888.481375733933 -0.038892741917 -888.740900898922 -0.259525164988 -888.743621968350 -0.002721069428 -888.747954617892 -0.004332649543 -888.748029603636 -0.000074985743 -888.748044798596 -0.000015194960 -888.748296509640 -0.000251711044 -888.748297219145 -0.000000709505 -888.748297214041 0.000000005104 -888.748297240900 -0.000000026859 -888.748297241533 -0.000000000633 -888.748297241619 -0.000000000086 -888.748297241612 0.000000000007 -888.748297242 14 8.858172870732e+02 -3.877762462730e+03 1.208433522293e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431106. IVT= 99608 IEndB= 99608 NGot= 4160749568 MDV= 4073483755 LenX= 4073483755 LenY= 4073457070 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01572280e+00 -1.29982033e-01 -2.47603491e-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 17 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.040583239 0.005419696 0.010774488 0.035769197 -0.003115187 -0.007770071 0.005813811 -0.000805384 0.000439949 0.007265651 0.001204534 0.004316859 0.008635369 0.001756448 0.001370977 -0.003273497 -0.001936576 -0.003403435 -0.005397549 0.004483451 -0.005486565 -0.004982323 -0.006983022 0.001048805 -0.004550667 0.002528142 -0.007423879 -0.004730710 -0.007440781 -0.001624287 0.006461824 0.011455753 -0.000531508 0.006878021 -0.006114473 0.009200295 -0.000002021 -0.003360895 -0.006377865 0.000446153 0.006428908 -0.001681764 0.000392973 -0.004567960 0.004914955 -0.004050929 0.004939909 -0.002343010 -0.003601004 -0.004798551 0.002648785 -0.000036041 0.001215904 0.005885518 -0.006613326 0.000515817 -0.003250493 -0.006375929 -0.003010781 -0.000619030 -0.000477906 0.004736654 0.004053352 -0.002817016 0.002824220 -0.006784744 0.007186014 -0.000625899 0.000229185 0.007159733 0.000369677 -0.000009607 -0.003340137 -0.007161930 -0.001193784 -0.003175106 0.006351811 0.002456210 0.005064125 0.002412788 -0.004461027 0.004466979 -0.005853606 -0.001373680 -0.001532451 -0.000868669 0.006995371 0.040583239 0.007481997 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -888.759004097294 -888.759116305023 -0.000112207729 -888.759398998398 -0.000282693374 -888.759399496915 -0.000000498518 -888.759399575669 -0.000000078753 -888.759399851206 -0.000000275538 -888.759399859660 -0.000000008454 -888.759399859743 -0.000000000083 -888.759399859753 -0.000000000010 -888.759399859757 -0.000000000004 -888.759399860 10 8.850334437984e+02 -3.845541133108e+03 1.192838461314e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431106. IVT= 99608 IEndB= 99608 NGot= 4160749568 MDV= 4073483755 LenX= 4073483755 LenY= 4073457070 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 -100.658498 -9.958504 -9.904981 -9.904967 -9.904475 -9.894444 -9.894433 -9.894361 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0.796600 0.845451 0.846528 0.888564 0.906086 0.909674 0.930710 0.945681 0.996986 1.000808 1.022126 1.023830 1.040731 1.055323 1.055960 1.074377 1.120194 1.151998 1.155563 1.157682 1.182959 1.188359 1.214167 1.231356 1.232578 1.256968 1.309819 1.355914 1.413227 1.474867 1.490814 1.566055 5.943895 5.947002 5.973809 8.776934 22.440988 22.552267 22.572967 22.582006 22.651405 22.671518 22.677347 22.682319 22.691250 22.692632 22.715157 217.662526 137.017008 15.960653 15.958448 15.959556 15.958908 15.955844 15.956784 15.956659 15.958812 15.956933 15.957826 15.957469 21.398082 20.480650 20.496426 20.496409 1.390741 1.974591 1.373163 1.412744 2.301632 1.469681 1.413222 1.347012 1.382621 1.442826 1.356479 1.035028 1.153596 1.171861 1.005450 0.948453 1.082073 1.086009 1.040589 1.124759 1.516332 1.136737 1.274446 1.197198 1.324069 1.243025 1.295087 1.393502 1.267312 1.631125 1.496407 1.316722 2.269037 2.216727 2.323266 1.083208 0.980225 0.998465 1.030228 1.201306 1.205735 1.157357 1.264180 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0.24077 -0.30546 1.96627 0.01386 0.38468 0.26265 0.70090 0.63875 0.10222 -0.36606 0.73362 -0.02667 -0.12334 0.21215 1.19565 -0.41983 3.01751 0.15912 0.09013 -0.11300 0.77389 -0.12308 0.98289 -1.08384 0.51559 -1.05007 -1.01172 0.04704 -0.46494 -0.02511 -0.81749 0.11000 1.05108 -0.89572 0.18550 -0.12177 -2.19756 2.45511 0.07547 -0.01699 -1.15521 -0.32113 0.35526 0.67149 0.03358 -0.01464 -0.02263 -0.01075 -0.02047 -0.03609 -0.08298 0.03864 0.01830 -0.04698 0.00932 -0.01180 -0.05846 0.08957 -0.03308 -0.04923 -0.00380 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74382 1.22404 0.97418 1.01170 1.07591 0.93354 1.78475 1.80184 1.80103 0.22964 0.22807 0.22815 0.68429 0.90426 0.89376 0.62728 0.98510 0.97040 1.17465 0.81381 0.72814 0.70783 0.66046 0.90273 0.89247 0.11512 0.04686 0.03675 1.17435 0.81412 0.72100 0.58800 0.84224 0.86930 0.89547 0.01025 0.04764 0.12091 1.17435 0.81408 0.72039 0.60030 0.84479 0.90048 0.85708 0.02006 0.09885 0.02276 1.17435 0.81408 0.72040 0.60035 0.84502 0.88246 0.87487 0.02072 0.07291 0.04787 1.17429 0.81414 0.72210 0.65310 0.87876 0.91360 0.87035 0.10507 0.19875 0.09816 1.17430 0.81413 0.72244 0.65247 0.87381 0.86280 0.92573 0.06797 0.12126 0.20225 1.17430 0.81413 0.72235 0.65263 0.87284 0.90347 0.88597 0.06502 0.16763 0.15779 1.17430 0.81418 0.72091 0.66072 0.91041 0.86201 0.88389 0.16963 0.08325 0.15360 1.17430 0.81418 0.72100 0.66048 0.91004 0.89169 0.85482 0.16993 0.17687 0.06051 1.17433 0.81419 0.72305 0.63790 0.89150 0.87356 0.88131 0.17219 0.16741 0.14164 1.17433 0.81419 0.72302 0.63797 0.89118 0.85745 0.89757 0.17449 0.09670 0.20924 0.51802 0.27911 0.51805 0.28585 0.51807 0.28594 0.51282 0.27031 0.51279 0.27007 0.51308 0.27675 0.51242 0.27297 0.51237 0.27344 0.51302 0.27665 0.51436 0.29821 0.51442 0.29669 0.51445 0.29672 0.51437 0.29814 0.51583 0.27889 0.51598 0.27879 0.51597 0.27908 0.51582 0.27895 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 Cl C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.101774 -0.078823 -0.083281 -0.053158 -0.053050 -0.428316 -0.417148 -0.416126 -0.432894 -0.433821 -0.477064 -0.476142 0.202875 0.196096 0.195988 0.216872 0.217140 0.210176 0.214611 0.214189 0.210326 0.187427 0.188891 0.188826 0.187489 0.205280 0.205227 0.204954 0.205232 0.00000 1.25473778e+00 -1.63744082e-01 -3.06936091e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1892 -0.4162 -0.7802 3.3095 -91.0638 -78.3992 -79.0798 1.4628 2.7574 -0.5396 -8.2162 4.4484 3.7678 1.4628 2.7574 -0.5396 92.8315 -8.2017 -13.8404 17.1695 -7.3083 -13.7519 18.6927 -1.7013 -4.6153 1.1416 -1553.4952 -661.0965 -667.3862 23.3060 47.9914 23.9730 -5.4882 43.1465 0.5716 -359.8968 -366.2364 -219.2280 -5.2302 14.3325 3.9703 0 -888.7593999 2.324E-9 2.097E-5 -6.1085481,3.3072988,2.8012493,1.087532,2.0500227,-0.4012011 C01 [X(C11H17Cl1)] 1.2547378 -0.1637441 -0.3069361 @ 0.000004893 0.000017465 0.000012461 0.000009445 0.000018303 0.000027340 -0.000039610 0.000007931 0.000014143 -0.000066611 0.000020677 0.000031928 -0.000060428 0.000008347 0.000029931 0.000016394 -0.000020085 -0.000042423 0.000069983 0.000035273 -0.000039485 0.000058412 -0.000041186 0.000006615 0.000003883 -0.000004354 -0.000027316 0.000001432 -0.000026490 -0.000016291 0.000034509 0.000014315 -0.000002505 0.000027884 -0.000012453 0.000016864 -0.000005277 -0.000001133 -0.000003246 0.000011669 -0.000004849 -0.000004885 0.000001697 -0.000004539 -0.000005857 -0.000011315 0.000014174 0.000013064 -0.000014067 0.000012033 0.000013024 0.000004708 0.000006231 0.000006813 -0.000003382 0.000005256 0.000006126 -0.000013746 0.000011238 0.000004960 -0.000004025 0.000010048 0.000004934 -0.000009642 -0.000007797 0.000001410 -0.000003443 -0.000009164 -0.000000231 -0.000009829 -0.000006267 0.000000027 -0.000021933 0.000005262 -0.000000851 0.000012539 -0.000019411 -0.000004132 0.000006975 -0.000021531 -0.000012719 -0.000003234 -0.000006434 -0.000016095 0.000002120 -0.000000862 -0.000013605 167.5707 AuxInfo=1/0/N:11,12,9,10,7,8,6,4,5,3,2,1/E:(1,2)(3,4)(5,6)(8,9)/rA:29ClCCCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4;s5s11;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000033669 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H17Cl)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 167.5707 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,6,4,5,3,2,1/E:(1,2)(3,4)(5,6)(8,9)/rA:29ClCCCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4;s5s11;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29683.inp" -scrdir="/scratch/" chk=000033669-Freq.chk nprocshared=4 mem=3GB #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 000033669 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 35 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000484 0.000141 0.050136 0.011969 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.951315e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 878.9098242907 162 368 162 50 50 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.5707 AuxInfo=1/0/N:11,12,9,10,7,8,6,4,5,3,2,1/E:(1,2)(3,4)(5,6)(8,9)/rA:29ClCCCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4;s5s11;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.950311 0.000000 4.226397 2.487674 0.000000 4.258152 2.579073 2.609824 0.000000 4.258166 2.579969 2.608940 3.068719 0.000000 2.820087 1.534099 1.557333 3.018220 3.019149 0.000000 2.796751 1.537088 2.982064 1.562014 3.227610 2.526907 0.000000 2.796991 1.537775 2.981881 3.225176 1.561690 2.528892 2.597253 0.000000 4.727736 2.946435 1.551600 1.556079 3.222798 2.536127 2.573684 3.655622 0.000000 4.724972 2.945457 1.550780 3.225868 1.555983 2.534720 3.657425 2.572323 2.598838 0.000000 5.077848 3.357551 3.396208 1.552035 2.685979 4.034200 2.605187 3.292239 2.605867 3.298691 0.000000 5.082291 3.360753 3.392785 2.685289 1.552547 4.034523 3.297842 2.607183 3.291121 2.605219 1.565177 0.000000 4.996135 3.450424 1.108785 3.536722 3.536499 2.177369 3.973266 3.974087 2.167562 2.167249 4.361331 4.357210 0.000000 4.911494 3.473720 3.507334 1.110621 4.154418 3.880534 2.147206 4.261955 2.157375 4.270604 2.126482 3.562958 4.286493 0.000000 4.911167 3.474665 3.506912 4.154199 1.110566 3.882180 4.264162 2.147353 4.267536 2.157178 3.563212 2.126674 4.287132 5.222003 0.000000 2.972726 2.179009 2.206115 3.312019 4.057716 1.105883 2.742150 3.489890 2.766762 3.505956 4.609139 4.903802 2.521738 3.917273 4.970017 0.000000 2.971575 2.179462 2.205895 4.057368 3.314654 1.105891 3.488396 2.746542 3.507110 2.765056 4.904723 4.611278 2.521550 4.968748 3.921155 1.787538 0.000000 2.975464 2.180274 3.968033 2.201102 3.575923 3.488507 1.106164 2.816819 3.524738 4.375877 2.717933 3.387053 5.009228 2.578761 4.489923 3.760351 4.332553 0.000000 2.845120 2.150591 3.426518 2.189972 4.234824 2.762757 1.106627 3.513009 2.915204 4.428873 3.511352 4.364907 4.234406 2.353359 5.281357 2.517448 3.740304 1.779629 0.000000 2.843832 2.150863 3.427246 4.233078 2.189000 2.765933 3.512545 1.106720 4.428467 2.912830 4.360236 3.512613 4.236771 5.279704 2.352632 3.743778 2.523646 3.771013 4.279473 0.000000 2.975983 2.180773 3.967749 3.572540 2.201979 3.489963 2.816619 1.106192 4.373356 3.524496 3.378580 2.722553 5.009764 4.486703 2.580063 4.333173 3.764385 2.583606 3.771651 1.779291 0.000000 4.917534 3.413542 2.166733 2.180743 4.240215 2.791845 2.918823 4.440037 1.109631 3.526131 3.506557 4.360858 2.417468 2.350104 5.294410 2.566680 3.780641 3.933472 2.829114 5.143576 5.158141 0.000000 5.782767 3.930497 2.193567 2.188543 3.568837 3.505365 3.522412 4.373763 1.108544 2.824358 2.710977 3.371449 2.528901 2.585697 4.495955 3.796494 4.364774 4.347612 3.931335 5.152073 5.058262 1.777960 0.000000 5.781469 3.931110 2.192631 3.575932 2.188394 3.504176 4.378837 3.521552 2.825665 1.108551 3.385683 2.710637 2.526649 4.503593 2.583904 4.363872 3.793834 5.064449 5.155630 3.928470 4.348396 3.789269 2.598015 0.000000 4.909714 3.409212 2.166121 4.241678 2.180852 2.788078 4.438594 2.915681 3.526601 1.109568 4.367150 3.506849 2.418964 5.295944 2.351379 3.777634 2.561866 5.157406 5.140357 2.824317 3.931463 4.311176 3.790065 1.777938 0.000000 5.215303 3.776859 4.357065 2.155124 3.406150 4.741308 2.800692 3.703002 3.525123 4.282534 1.108599 2.188690 5.366310 2.382741 4.184530 5.246205 5.620455 2.475429 3.656378 4.800170 3.458667 4.282532 3.716376 4.444655 5.303970 0.000000 6.106772 4.323783 3.824985 2.155677 3.415881 4.757272 3.525808 4.284499 2.815116 3.728378 1.108432 2.189569 4.615486 2.385361 4.199528 5.266043 5.642446 3.719923 4.289659 5.307972 4.441679 3.657944 2.483437 3.487818 4.826100 1.765857 0.000000 6.107863 4.321672 3.809379 3.407202 2.155099 4.748437 4.284166 3.527414 3.706980 2.805937 2.190153 1.108497 4.597573 4.191180 2.390095 5.631177 5.260163 4.447746 5.305162 4.291200 3.728042 4.804389 3.457229 2.471662 3.653027 2.886180 2.278885 0.000000 5.233776 3.791740 4.358744 3.413388 2.156090 4.750690 3.721563 2.811281 4.281166 3.524189 2.188101 1.108545 5.366162 4.192474 2.377918 5.629912 5.256539 3.482245 4.818746 3.664057 2.491515 5.305687 4.433105 3.711819 4.281476 2.274632 2.876489 1.766130 0.000000 C11H17Cl 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 0 167.5707 AuxInfo=1/0/N:11,12,9,10,7,8,6,4,5,3,2,1/E:(1,2)(3,4)(5,6)(8,9)/rA:29ClCCCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4;s5s11;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2702895 0.6787744 0.6773155 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= 6105 NPrTT= 29705 LenC2= 5929 LenP2D= 20822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.11D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 161 161 161 161 161 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -888.485235185303 -888.517301706849 -0.032066521546 -888.750238423315 -0.232936716466 -888.752075761151 -0.001837337836 -888.759260283964 -0.007184522813 -888.759369110593 -0.000108826629 -888.759394643297 -0.000025532704 -888.759350983474 0.000043659822 -888.759351282664 -0.000000299190 -888.759351254892 0.000000027773 -888.759351339252 -0.000000084361 -888.759351341769 -0.000000002517 -888.759351341915 -0.000000000145 -888.759351341943 -0.000000000028 -888.759351342 14 8.850339430048e+02 -3.845541365581e+03 1.192838246944e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431054. IVT= 99556 IEndB= 99556 NGot= 402653184 MDV= 315387423 LenX= 315387423 LenY= 315360738 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89339948. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.22D-15 1.11D-09 XBig12= 1.45D+02 5.65D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.22D-15 1.11D-09 XBig12= 1.29D+01 9.22D-01. 87 vectors produced by pass 2 Test12= 6.22D-15 1.11D-09 XBig12= 5.90D-02 4.61D-02. 87 vectors produced by pass 3 Test12= 6.22D-15 1.11D-09 XBig12= 1.68D-05 4.85D-04. 43 vectors produced by pass 4 Test12= 6.22D-15 1.11D-09 XBig12= 4.51D-09 7.80D-06. 4 vectors produced by pass 5 Test12= 6.22D-15 1.11D-09 XBig12= 4.94D-13 9.32D-08. 1 vectors produced by pass 6 Test12= 6.22D-15 1.11D-09 XBig12= 3.26D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 396 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.389 -1.630 108.077 0.239 0.043 108.270 224.707 -8.624 176.848 1.256 -0.023 176.643 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1409.900S Tue May 2 14:19:03 2017 -100.65851 -9.95850 -9.90497 -9.90496 -9.90447 -9.89444 -9.89442 -9.89436 -9.89166 -9.89159 -9.89158 -9.89148 -9.13745 -6.96220 -6.95011 -6.95007 -0.79334 -0.73439 -0.71280 -0.70521 -0.66593 -0.63033 -0.61061 -0.58162 -0.54885 -0.51647 -0.47126 -0.46396 -0.41909 -0.41270 -0.40703 -0.40379 -0.38381 -0.38375 -0.37061 -0.35662 -0.34488 -0.33274 -0.31648 -0.30693 -0.30589 -0.29910 -0.28399 -0.27502 -0.26870 -0.25798 -0.25528 -0.25360 -0.22975 -0.22955 -0.02244 0.06460 0.09286 0.09706 0.10145 0.11087 0.11814 0.12441 0.12577 0.13066 0.13383 0.13917 0.15063 0.16214 0.16231 0.16423 0.17276 0.17753 0.18790 0.19107 0.20235 0.20699 0.21518 0.21557 0.22868 0.23613 0.25201 0.25316 0.26121 0.27911 0.29801 0.30793 0.31035 0.31400 0.32659 0.33665 0.34541 0.34957 0.35904 0.36358 0.37867 0.39116 0.41163 0.41404 0.42406 0.44643 0.47523 0.47536 0.47610 0.49578 0.49690 0.50105 0.51087 0.51442 0.53232 0.54994 0.55816 0.56576 0.57674 0.60344 0.68284 0.73706 0.75074 0.76678 0.79673 0.84549 0.84659 0.88857 0.90608 0.90968 0.93072 0.94568 0.99697 1.00080 1.02212 1.02384 1.04074 1.05532 1.05596 1.07439 1.12022 1.15200 1.15557 1.15769 1.18296 1.18837 1.21418 1.23136 1.23258 1.25697 1.30982 1.35592 1.41322 1.47488 1.49082 1.56608 5.94390 5.94695 5.97380 8.77693 22.44099 22.55227 22.57297 22.58201 22.65141 22.67152 22.67734 22.68232 22.69125 22.69263 22.71516 217.66252 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 Cl C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.101713 -0.078426 -0.083197 -0.052693 -0.052542 -0.428484 -0.417505 -0.416478 -0.432940 -0.433963 -0.477221 -0.476219 0.202846 0.195987 0.195943 0.216874 0.217132 0.210200 0.214637 0.214162 0.210269 0.187454 0.188868 0.188815 0.187505 0.205283 0.205230 0.204937 0.205240 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl C C C C C C C C C C C -0.101713 -0.078426 0.119650 0.143294 0.143401 0.005522 0.007331 0.007953 -0.056617 -0.057642 -0.066708 -0.066042 0.00000 -1.28391304e+00 2.13559651e-01 -3.07084960e-02 1.33389401e+02 -1.62974451e+00 1.08077018e+02 2.39435861e-01 4.29095234e-02 1.08270230e+02 -27.0672 -12.8403 0.0017 0.0030 0.0031 19.8069 74.9394 174.3780 201.8125 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 74.9376 174.3563 201.7766 233.5175 296.0740 321.0332 346.1284 347.2772 363.9398 394.4685 398.9411 411.2510 511.1727 560.5999 649.6543 695.0248 752.2555 764.8119 783.5529 784.8079 793.2501 859.5375 904.9125 911.4708 919.0142 919.2163 948.4654 954.9629 960.4054 1000.1100 1052.7417 1062.9440 1070.4757 1077.8934 1097.8253 1130.3046 1147.5338 1155.2372 1200.0195 1213.6060 1229.0375 1231.9196 1248.8596 1285.4294 1286.1894 1297.3114 1299.9354 1310.4155 1314.7960 1333.3440 1342.4989 1345.9537 1349.0287 1354.8540 1357.5578 1366.8301 1379.2475 1454.8088 1457.4021 1459.1909 1466.2361 1471.9759 1479.7222 1494.3333 2949.2476 2951.6380 2961.5725 2964.5550 2972.7602 2982.8549 2988.3916 2994.1513 2996.8032 3002.3656 3005.7820 3015.3307 3019.8207 3034.0327 3047.3870 3054.6961 3060.6524 1.8579 4.4223 4.0667 2.3995 7.6598 2.7679 2.0926 3.5862 4.1156 1.8592 2.3364 1.9484 2.0572 4.1536 4.6296 4.7687 2.7987 2.6911 3.4205 1.3750 3.1018 1.5269 2.5300 1.8668 2.2127 2.2661 2.4003 2.2727 3.2299 1.8810 1.9182 1.7362 2.2993 1.5651 1.3097 1.3395 1.3468 1.2832 1.2798 1.1300 1.2271 1.0997 2.1303 1.7161 1.2734 1.6203 1.5141 2.1065 1.5218 1.5884 1.3064 1.5922 1.4528 1.4025 1.4245 1.5428 1.3509 1.0807 1.0884 1.0838 1.0876 1.0778 1.0965 1.0843 1.0715 1.0734 1.0601 1.0694 1.0692 1.0687 1.0690 1.0630 1.0637 1.1017 1.0690 1.1020 1.1015 1.1018 1.1033 1.1022 1.1037 0.0061 0.0792 0.0976 0.0771 0.3956 0.1681 0.1477 0.2548 0.3212 0.1705 0.2191 0.1942 0.3167 0.7691 1.1512 1.3572 0.9331 0.9274 1.2373 0.4990 1.1500 0.6647 1.2207 0.9137 1.1011 1.1282 1.2722 1.2211 1.7553 1.1085 1.2525 1.1557 1.5524 1.0714 0.9300 1.0083 1.0449 1.0090 1.0859 0.9805 1.0921 0.9833 1.9576 1.6707 1.2411 1.6067 1.5074 2.1313 1.5499 1.6638 1.3873 1.6994 1.5577 1.5168 1.5468 1.6982 1.5141 1.3476 1.3621 1.3597 1.3776 1.3759 1.4146 1.4266 5.4911 5.5097 5.4782 5.5375 5.5671 5.6026 5.6245 5.6145 5.6284 5.8510 5.6903 5.9032 5.9184 5.9756 6.0368 6.0598 6.0916 0.0356 1.2717 1.2576 0.3058 13.2856 0.2524 0.4095 1.3714 0.1596 0.0299 0.0463 9.0825 0.0040 2.7951 17.8284 15.4056 3.7355 12.2131 7.9401 1.7210 0.3196 0.0004 6.4761 0.4995 0.2645 7.0214 10.5709 1.9501 21.0742 0.0637 1.9132 0.8141 0.6154 4.2606 1.5424 2.9055 0.6779 2.0311 0.0038 0.8048 0.0453 1.7840 17.5640 13.4434 0.1205 4.3910 0.9056 3.4042 13.5037 0.0517 0.0180 0.2797 2.1734 2.4052 0.0683 0.3665 0.1167 0.3035 2.5860 8.4849 21.2633 11.1032 20.4114 5.4707 0.3459 6.7781 0.0324 9.0081 117.9202 72.8013 87.4797 81.6663 79.4206 0.3165 14.2674 11.2452 38.5424 83.1424 2.3304 48.4003 37.4258 17 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.01 -0.01 0.02 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 -0.03 -0.04 0.07 0.03 0.06 0.05 0.05 0.03 -0.05 -0.05 -0.04 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